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 1gv0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKITVIGAGN VGATTAFRLA EKQLARELVL LDVVEGIPQG KALDMYESGP DATA SEQUENCE VGLFDTKVTG SNDYADTANS DIVVITAGLP RKPGMTXXXX LSMNAGIVRE DATA SEQUENCE VTGRIMEHSK NPIIVVVSNP LDIMTHVAWQ KSGLPKERVI GMAGVLDSAR DATA SEQUENCE FRSFIAMELG VSMQDVTACV LGGHGDAMVP VVKYTTVAGI PVADLISAER DATA SEQUENCE IAELVERTRT GGAEIVNHLK QGSAFYSPAT SVVEMVESIV LDRKRVLTCA DATA SEQUENCE VSLDGQYGID GTFVGVPVKL GKNGVEHIYE IKLDQSDLDL LQKSAKIVDE DATA SEQUENCE NCKML 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 K N 5.223 125.638 120.400 0.026 0.000 2.235 2 K HA 0.792 5.112 4.320 -0.000 0.000 0.266 2 K C -1.493 175.122 176.600 0.025 0.000 0.980 2 K CA -0.470 55.832 56.287 0.025 0.000 0.849 2 K CB 1.018 33.532 32.500 0.024 0.000 1.098 2 K HN 0.841 nan 8.250 nan 0.000 0.445 3 I N 3.335 123.918 120.570 0.022 0.000 2.436 3 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 3 I C -0.384 175.743 176.117 0.017 0.000 1.010 3 I CA -0.751 60.562 61.300 0.022 0.000 1.098 3 I CB 2.266 40.277 38.000 0.018 0.000 1.266 3 I HN 0.550 nan 8.210 nan 0.000 0.434 4 T N 5.674 120.240 114.554 0.019 0.000 2.824 4 T HA 0.487 4.837 4.350 -0.000 0.000 0.280 4 T C -0.306 174.400 174.700 0.010 0.000 0.995 4 T CA -0.414 61.690 62.100 0.008 0.000 1.009 4 T CB 1.756 70.632 68.868 0.012 0.000 0.955 4 T HN 0.200 nan 8.240 nan 0.000 0.452 5 V N 5.262 125.173 119.914 -0.004 0.000 2.349 5 V HA 0.366 4.486 4.120 -0.000 0.000 0.284 5 V C -0.289 175.794 176.094 -0.017 0.000 1.014 5 V CA -0.955 61.346 62.300 0.001 0.000 0.826 5 V CB 1.184 33.011 31.823 0.007 0.000 1.009 5 V HN 0.743 nan 8.190 nan 0.000 0.431 6 I N 4.150 124.717 120.570 -0.004 0.000 2.352 6 I HA 0.617 4.786 4.170 -0.000 0.000 0.290 6 I C 0.900 177.013 176.117 -0.006 0.000 1.036 6 I CA 0.469 61.761 61.300 -0.013 0.000 1.336 6 I CB 0.467 38.490 38.000 0.039 0.000 1.407 6 I HN 0.907 nan 8.210 nan 0.000 0.497 7 G N 4.831 113.616 108.800 -0.024 0.000 3.373 7 G HA2 0.118 4.078 3.960 -0.000 0.000 0.685 7 G HA3 0.118 4.078 3.960 -0.000 0.000 0.685 7 G C -0.021 174.859 174.900 -0.033 0.000 1.166 7 G CA -0.325 44.761 45.100 -0.022 0.000 1.063 7 G HN 0.958 nan 8.290 nan 0.000 0.481 8 A N 1.671 124.465 122.820 -0.044 0.000 2.532 8 A HA 0.729 5.049 4.320 -0.000 0.000 0.273 8 A C 1.601 179.142 177.584 -0.072 0.000 1.342 8 A CA 1.270 53.278 52.037 -0.050 0.000 0.929 8 A CB -0.200 18.770 19.000 -0.048 0.000 1.051 8 A HN 2.014 nan 8.150 nan 0.000 0.521 9 G N -0.459 108.292 108.800 -0.081 0.000 2.485 9 G HA2 0.137 4.097 3.960 -0.000 0.000 0.260 9 G HA3 0.137 4.097 3.960 -0.000 0.000 0.260 9 G C 0.782 175.564 174.900 -0.197 0.000 1.459 9 G CA -0.186 44.837 45.100 -0.128 0.000 1.060 9 G HN 0.302 nan 8.290 nan 0.000 0.546 10 N N -1.054 117.449 118.700 -0.328 0.000 2.104 10 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 10 N C 2.335 177.650 175.510 -0.325 0.000 1.024 10 N CA 1.265 53.936 53.050 -0.631 0.000 0.853 10 N CB -0.291 37.506 38.487 -1.151 0.000 1.008 10 N HN 0.171 nan 8.380 nan 0.000 0.424 11 V N 0.750 120.591 119.914 -0.121 0.000 2.302 11 V HA -0.047 4.073 4.120 -0.000 0.000 0.243 11 V C 2.537 178.640 176.094 0.017 0.000 1.036 11 V CA 1.875 64.190 62.300 0.024 0.000 1.020 11 V CB -1.170 30.680 31.823 0.044 0.000 0.657 11 V HN 0.289 nan 8.190 nan 0.000 0.453 12 G N -0.113 108.679 108.800 -0.013 0.000 2.446 12 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 12 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 12 G C 1.759 176.664 174.900 0.009 0.000 1.168 12 G CA 1.312 46.411 45.100 -0.002 0.000 0.771 12 G HN 0.599 nan 8.290 nan 0.000 0.551 13 A N 0.162 122.973 122.820 -0.015 0.000 1.855 13 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 13 A C 2.534 180.167 177.584 0.081 0.000 1.191 13 A CA 2.470 54.513 52.037 0.009 0.000 0.613 13 A CB -1.086 17.887 19.000 -0.045 0.000 0.829 13 A HN 0.289 nan 8.150 nan 0.000 0.442 14 T N -0.080 114.525 114.554 0.086 0.000 2.737 14 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 14 T C 1.947 176.764 174.700 0.195 0.000 1.040 14 T CA 2.009 64.228 62.100 0.199 0.000 1.142 14 T CB -0.540 68.465 68.868 0.229 0.000 0.861 14 T HN 0.552 nan 8.240 nan 0.000 0.456 15 T N 1.662 116.289 114.554 0.121 0.000 2.737 15 T HA 0.050 4.400 4.350 -0.000 0.000 0.265 15 T C 2.435 177.177 174.700 0.070 0.000 1.038 15 T CA 1.084 63.234 62.100 0.084 0.000 1.144 15 T CB -0.542 68.361 68.868 0.059 0.000 0.866 15 T HN 0.437 nan 8.240 nan 0.000 0.434 16 A N 1.373 124.241 122.820 0.080 0.000 1.883 16 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 16 A C 2.016 179.661 177.584 0.102 0.000 1.186 16 A CA 1.575 53.656 52.037 0.072 0.000 0.624 16 A CB -1.056 17.987 19.000 0.072 0.000 0.822 16 A HN 0.459 nan 8.150 nan 0.000 0.444 17 F N 0.628 120.566 119.950 -0.021 0.000 2.095 17 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 17 F C 2.330 178.059 175.800 -0.118 0.000 1.104 17 F CA 2.032 60.004 58.000 -0.046 0.000 1.232 17 F CB -0.575 38.435 39.000 0.018 0.000 0.987 17 F HN 0.219 nan 8.300 nan 0.000 0.475 18 R N -0.296 120.123 120.500 -0.135 0.000 2.091 18 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 18 R C 2.206 178.354 176.300 -0.254 0.000 1.136 18 R CA 1.648 57.595 56.100 -0.256 0.000 0.959 18 R CB -0.563 29.693 30.300 -0.072 0.000 0.856 18 R HN 0.309 nan 8.270 nan 0.000 0.437 19 L N 0.405 121.540 121.223 -0.147 0.000 2.046 19 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 19 L C 2.391 179.139 176.870 -0.204 0.000 1.077 19 L CA 2.029 56.793 54.840 -0.126 0.000 0.747 19 L CB -0.969 41.058 42.059 -0.053 0.000 0.896 19 L HN 0.269 nan 8.230 nan 0.000 0.432 20 A N -0.982 121.671 122.820 -0.278 0.000 1.858 20 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 20 A C 2.351 179.414 177.584 -0.868 0.000 1.190 20 A CA 1.881 53.661 52.037 -0.428 0.000 0.617 20 A CB -0.681 18.096 19.000 -0.372 0.000 0.827 20 A HN 0.479 nan 8.150 nan 0.000 0.443 21 E N -0.244 119.263 120.200 -1.156 0.000 2.110 21 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 21 E C 1.818 178.170 176.600 -0.414 0.000 0.988 21 E CA 1.357 57.125 56.400 -1.053 0.000 0.804 21 E CB -0.092 29.104 29.700 -0.840 0.000 0.745 21 E HN 0.583 nan 8.360 nan 0.000 0.458 22 K N -0.048 120.162 120.400 -0.316 0.000 2.439 22 K HA -0.083 4.237 4.320 -0.000 0.000 0.197 22 K C 0.245 176.784 176.600 -0.101 0.000 1.041 22 K CA 0.753 56.943 56.287 -0.161 0.000 0.970 22 K CB 0.101 32.523 32.500 -0.130 0.000 0.773 22 K HN 0.192 nan 8.250 nan 0.000 0.479 23 Q N -0.686 119.043 119.800 -0.118 0.000 2.480 23 Q HA -0.227 4.113 4.340 -0.000 0.000 0.265 23 Q C 0.645 176.634 176.000 -0.019 0.000 1.072 23 Q CA 0.377 56.159 55.803 -0.035 0.000 1.018 23 Q CB -2.224 26.526 28.738 0.019 0.000 1.433 23 Q HN 0.386 nan 8.270 nan 0.000 0.513 24 L N -0.885 120.317 121.223 -0.036 0.000 2.353 24 L HA 0.019 4.359 4.340 -0.000 0.000 0.220 24 L C 1.072 177.942 176.870 -0.001 0.000 1.133 24 L CA 1.066 55.896 54.840 -0.017 0.000 0.798 24 L CB -0.095 41.951 42.059 -0.022 0.000 0.922 24 L HN 0.384 nan 8.230 nan 0.000 0.445 25 A N -1.017 121.804 122.820 0.002 0.000 2.435 25 A HA 0.558 4.878 4.320 -0.000 0.000 0.304 25 A C 0.548 178.153 177.584 0.035 0.000 1.064 25 A CA -0.677 51.371 52.037 0.018 0.000 0.727 25 A CB 1.266 20.275 19.000 0.016 0.000 1.284 25 A HN 0.027 nan 8.150 nan 0.000 0.415 26 R N 0.202 120.726 120.500 0.040 0.000 2.080 26 R HA 0.063 4.403 4.340 -0.000 0.000 0.222 26 R C -0.311 176.026 176.300 0.061 0.000 1.107 26 R CA 1.000 57.131 56.100 0.053 0.000 0.980 26 R CB 0.192 30.518 30.300 0.043 0.000 0.879 26 R HN 0.775 nan 8.270 nan 0.000 0.439 27 E N 0.948 121.175 120.200 0.045 0.000 2.185 27 E HA 0.241 4.591 4.350 -0.000 0.000 0.261 27 E C -1.686 174.934 176.600 0.033 0.000 0.879 27 E CA -0.551 55.873 56.400 0.040 0.000 0.756 27 E CB 2.034 31.749 29.700 0.026 0.000 1.152 27 E HN -0.126 nan 8.360 nan 0.000 0.416 28 L N 4.365 125.611 121.223 0.038 0.000 2.342 28 L HA 0.371 4.711 4.340 -0.000 0.000 0.276 28 L C -1.431 175.450 176.870 0.018 0.000 0.997 28 L CA -0.778 54.080 54.840 0.030 0.000 0.838 28 L CB 1.553 43.636 42.059 0.039 0.000 1.224 28 L HN 0.275 nan 8.230 nan 0.000 0.416 29 V N 6.323 126.237 119.914 -0.000 0.000 2.394 29 V HA 0.374 4.494 4.120 -0.000 0.000 0.282 29 V C 0.013 176.088 176.094 -0.031 0.000 1.031 29 V CA -0.547 61.739 62.300 -0.023 0.000 0.881 29 V CB 1.596 33.393 31.823 -0.044 0.000 0.982 29 V HN 0.604 nan 8.190 nan 0.000 0.451 30 L N 6.477 127.680 121.223 -0.035 0.000 2.283 30 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 30 L C -0.669 176.155 176.870 -0.075 0.000 1.033 30 L CA -0.282 54.535 54.840 -0.039 0.000 0.848 30 L CB 1.041 43.091 42.059 -0.015 0.000 1.226 30 L HN 0.595 nan 8.230 nan 0.000 0.429 31 L N 4.482 125.638 121.223 -0.111 0.000 2.334 31 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 31 L C -1.053 175.736 176.870 -0.135 0.000 1.013 31 L CA -0.224 54.514 54.840 -0.170 0.000 0.816 31 L CB 1.813 43.676 42.059 -0.326 0.000 1.278 31 L HN 0.517 nan 8.230 nan 0.000 0.431 32 D N 1.771 122.100 120.400 -0.118 0.000 2.626 32 D HA 0.136 4.776 4.640 -0.000 0.000 0.278 32 D C -0.185 176.088 176.300 -0.046 0.000 1.211 32 D CA -0.443 53.517 54.000 -0.067 0.000 0.903 32 D CB 2.615 43.386 40.800 -0.050 0.000 1.408 32 D HN 0.358 nan 8.370 nan 0.000 0.454 33 V N 1.052 120.961 119.914 -0.009 0.000 2.500 33 V HA 0.123 4.243 4.120 -0.000 0.000 0.243 33 V C 1.024 177.119 176.094 0.001 0.000 1.039 33 V CA 0.847 63.157 62.300 0.016 0.000 1.053 33 V CB 0.482 32.325 31.823 0.033 0.000 0.695 33 V HN 0.388 nan 8.190 nan 0.000 0.463 34 V N 2.682 122.590 119.914 -0.009 0.000 2.521 34 V HA 0.183 4.303 4.120 -0.000 0.000 0.286 34 V C 0.259 176.341 176.094 -0.020 0.000 1.034 34 V CA -0.281 62.011 62.300 -0.014 0.000 1.045 34 V CB 0.501 32.313 31.823 -0.019 0.000 0.974 34 V HN 0.668 nan 8.190 nan 0.000 0.480 35 E N 5.290 125.480 120.200 -0.016 0.000 2.331 35 E HA 0.527 4.877 4.350 -0.000 0.000 0.272 35 E C 1.039 177.626 176.600 -0.022 0.000 1.036 35 E CA 0.331 56.719 56.400 -0.020 0.000 0.864 35 E CB 1.286 30.977 29.700 -0.015 0.000 1.035 35 E HN 1.094 nan 8.360 nan 0.000 0.408 36 G N 2.631 111.416 108.800 -0.026 0.000 2.611 36 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.208 36 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.208 36 G C 1.002 175.885 174.900 -0.028 0.000 1.201 36 G CA 0.122 45.208 45.100 -0.025 0.000 0.739 36 G HN 0.549 nan 8.290 nan 0.000 0.528 37 I N 3.061 123.612 120.570 -0.031 0.000 2.118 37 I HA -0.131 4.039 4.170 -0.000 0.000 0.241 37 I C 0.775 176.869 176.117 -0.037 0.000 1.070 37 I CA 2.323 63.601 61.300 -0.036 0.000 1.327 37 I CB -1.085 36.890 38.000 -0.042 0.000 1.034 37 I HN 0.330 nan 8.210 nan 0.000 0.405 38 P HA -0.175 nan 4.420 nan 0.000 0.216 38 P C 1.406 178.687 177.300 -0.031 0.000 1.153 38 P CA 1.627 64.704 63.100 -0.039 0.000 0.848 38 P CB -0.022 31.646 31.700 -0.052 0.000 0.787 39 Q N 0.154 119.935 119.800 -0.033 0.000 2.061 39 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 39 Q C 2.630 178.619 176.000 -0.018 0.000 0.984 39 Q CA 2.278 58.064 55.803 -0.029 0.000 0.846 39 Q CB -1.578 27.141 28.738 -0.031 0.000 0.902 39 Q HN 0.312 nan 8.270 nan 0.000 0.421 40 G N 0.535 109.324 108.800 -0.019 0.000 2.402 40 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 40 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 40 G C 1.238 176.132 174.900 -0.010 0.000 1.162 40 G CA 0.707 45.799 45.100 -0.014 0.000 0.777 40 G HN 0.221 nan 8.290 nan 0.000 0.539 41 K N 0.461 120.850 120.400 -0.018 0.000 2.097 41 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 41 K C 2.934 179.542 176.600 0.013 0.000 1.050 41 K CA 0.807 57.081 56.287 -0.020 0.000 0.938 41 K CB -0.149 32.331 32.500 -0.034 0.000 0.718 41 K HN 0.265 nan 8.250 nan 0.000 0.442 42 A N 1.615 124.449 122.820 0.024 0.000 1.877 42 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 42 A C 2.093 179.736 177.584 0.099 0.000 1.186 42 A CA 1.131 53.203 52.037 0.060 0.000 0.620 42 A CB -0.633 18.380 19.000 0.023 0.000 0.822 42 A HN 0.225 nan 8.150 nan 0.000 0.443 43 L N -0.523 120.737 121.223 0.061 0.000 2.017 43 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 43 L C 2.418 179.361 176.870 0.122 0.000 1.073 43 L CA 2.253 57.146 54.840 0.089 0.000 0.745 43 L CB -0.460 41.624 42.059 0.041 0.000 0.894 43 L HN 0.465 nan 8.230 nan 0.000 0.432 44 D N -0.294 120.144 120.400 0.064 0.000 2.158 44 D HA -0.256 4.384 4.640 -0.000 0.000 0.197 44 D C 2.220 178.558 176.300 0.065 0.000 0.995 44 D CA 1.621 55.642 54.000 0.035 0.000 0.846 44 D CB 0.039 40.825 40.800 -0.023 0.000 0.941 44 D HN 0.253 nan 8.370 nan 0.000 0.456 45 M N -1.287 118.383 119.600 0.116 0.000 2.064 45 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 45 M C 2.064 178.623 176.300 0.431 0.000 1.073 45 M CA 1.215 56.671 55.300 0.260 0.000 1.124 45 M CB -0.473 32.311 32.600 0.307 0.000 1.326 45 M HN 0.072 nan 8.290 nan 0.000 0.410 46 Y N 1.534 121.972 120.300 0.230 0.000 2.151 46 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 46 Y C 1.855 177.789 175.900 0.058 0.000 1.166 46 Y CA 1.864 60.072 58.100 0.179 0.000 1.163 46 Y CB -0.246 38.276 38.460 0.105 0.000 0.974 46 Y HN 0.277 nan 8.280 nan 0.000 0.511 47 E N -1.013 119.280 120.200 0.155 0.000 2.510 47 E HA -0.122 4.228 4.350 -0.000 0.000 0.202 47 E C 1.855 178.432 176.600 -0.039 0.000 1.072 47 E CA 0.768 57.184 56.400 0.026 0.000 0.883 47 E CB -0.086 29.654 29.700 0.067 0.000 0.818 47 E HN 0.343 nan 8.360 nan 0.000 0.548 48 S N -0.318 115.387 115.700 0.009 0.000 2.492 48 S HA 0.033 4.503 4.470 -0.000 0.000 0.218 48 S C 1.918 176.361 174.600 -0.261 0.000 1.016 48 S CA 0.341 58.579 58.200 0.063 0.000 0.916 48 S CB 0.406 63.858 63.200 0.420 0.000 0.791 48 S HN 0.468 nan 8.310 nan 0.000 0.513 49 G N 3.485 111.817 108.800 -0.781 0.000 2.503 49 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.221 49 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.221 49 G C -0.405 174.040 174.900 -0.759 0.000 1.131 49 G CA 0.985 45.180 45.100 -1.508 0.000 0.756 49 G HN 0.473 nan 8.290 nan 0.000 0.572 50 P HA 0.029 nan 4.420 nan 0.000 0.221 50 P C 1.594 178.794 177.300 -0.167 0.000 1.150 50 P CA 0.795 63.739 63.100 -0.260 0.000 0.800 50 P CB 0.143 31.730 31.700 -0.188 0.000 0.787 51 V N -0.496 119.336 119.914 -0.136 0.000 3.125 51 V HA 0.160 4.280 4.120 -0.000 0.000 0.249 51 V C 2.525 178.611 176.094 -0.014 0.000 1.113 51 V CA 1.646 63.915 62.300 -0.052 0.000 1.106 51 V CB -0.942 30.875 31.823 -0.010 0.000 0.768 51 V HN 0.133 nan 8.190 nan 0.000 0.468 52 G N -0.538 108.252 108.800 -0.015 0.000 3.042 52 G HA2 0.163 4.123 3.960 -0.000 0.000 0.212 52 G HA3 0.163 4.123 3.960 -0.000 0.000 0.212 52 G C 0.732 175.699 174.900 0.111 0.000 1.166 52 G CA -0.220 44.958 45.100 0.130 0.000 0.767 52 G HN 0.427 nan 8.290 nan 0.000 0.546 53 L N -0.301 120.879 121.223 -0.072 0.000 3.632 53 L HA -0.163 4.177 4.340 -0.000 0.000 0.510 53 L C -0.383 176.509 176.870 0.038 0.000 1.299 53 L CA -0.008 54.796 54.840 -0.060 0.000 0.829 53 L CB -2.083 39.974 42.059 -0.004 0.000 1.559 53 L HN 0.434 nan 8.230 nan 0.000 0.857 54 F N -2.653 117.263 119.950 -0.057 0.000 2.626 54 F HA 0.685 5.212 4.527 -0.000 0.000 0.311 54 F C 0.249 176.010 175.800 -0.065 0.000 1.088 54 F CA -1.192 56.778 58.000 -0.050 0.000 0.949 54 F CB 1.084 40.054 39.000 -0.051 0.000 1.322 54 F HN -0.121 nan 8.300 nan 0.000 0.461 55 D N 0.741 121.250 120.400 0.181 0.000 2.563 55 D HA 0.073 4.713 4.640 -0.000 0.000 0.237 55 D C -0.306 176.142 176.300 0.248 0.000 1.282 55 D CA 0.128 54.179 54.000 0.086 0.000 0.816 55 D CB 0.979 41.801 40.800 0.037 0.000 1.066 55 D HN 0.591 nan 8.370 nan 0.000 0.501 56 T N 1.450 116.234 114.554 0.383 0.000 2.905 56 T HA -0.009 4.341 4.350 -0.000 0.000 0.299 56 T C 0.798 175.717 174.700 0.366 0.000 1.024 56 T CA 0.369 62.644 62.100 0.292 0.000 1.151 56 T CB 1.059 70.049 68.868 0.205 0.000 0.987 56 T HN -0.118 nan 8.240 nan 0.000 0.535 57 K N 3.164 123.713 120.400 0.247 0.000 2.127 57 K HA 0.247 4.567 4.320 -0.000 0.000 0.261 57 K C -0.468 176.206 176.600 0.124 0.000 1.129 57 K CA -0.320 56.084 56.287 0.196 0.000 0.993 57 K CB 0.167 32.722 32.500 0.091 0.000 1.410 57 K HN 0.362 nan 8.250 nan 0.000 0.380 58 V N 2.822 122.850 119.914 0.190 0.000 2.427 58 V HA 0.066 4.186 4.120 -0.000 0.000 0.268 58 V C 0.639 176.746 176.094 0.022 0.000 1.046 58 V CA -0.466 61.910 62.300 0.127 0.000 0.970 58 V CB 0.547 32.502 31.823 0.220 0.000 1.001 58 V HN 0.669 nan 8.190 nan 0.000 0.476 59 T N 2.145 116.695 114.554 -0.007 0.000 2.792 59 T HA 0.682 5.032 4.350 -0.000 0.000 0.280 59 T C 0.094 174.771 174.700 -0.038 0.000 0.990 59 T CA -0.305 61.768 62.100 -0.045 0.000 0.960 59 T CB 1.443 70.275 68.868 -0.060 0.000 0.939 59 T HN 0.843 nan 8.240 nan 0.000 0.439 60 G N 1.678 110.453 108.800 -0.041 0.000 2.338 60 G HA2 0.530 4.490 3.960 -0.000 0.000 0.298 60 G HA3 0.530 4.490 3.960 -0.000 0.000 0.298 60 G C -0.528 174.335 174.900 -0.062 0.000 1.140 60 G CA -0.537 44.536 45.100 -0.045 0.000 0.860 60 G HN 0.950 nan 8.290 nan 0.000 0.470 61 S N 0.839 116.490 115.700 -0.082 0.000 2.661 61 S HA 0.523 4.993 4.470 -0.000 0.000 0.285 61 S C 0.110 174.642 174.600 -0.114 0.000 1.138 61 S CA -0.904 57.239 58.200 -0.095 0.000 0.855 61 S CB 1.653 64.786 63.200 -0.111 0.000 1.136 61 S HN 0.437 nan 8.310 nan 0.000 0.484 62 N N 1.030 119.671 118.700 -0.100 0.000 2.159 62 N HA 0.183 4.923 4.740 -0.000 0.000 0.217 62 N C -1.299 174.162 175.510 -0.081 0.000 1.223 62 N CA -0.049 52.949 53.050 -0.087 0.000 0.896 62 N CB 0.592 39.055 38.487 -0.040 0.000 1.064 62 N HN 0.611 nan 8.380 nan 0.000 0.518 63 D N -0.289 120.051 120.400 -0.100 0.000 2.256 63 D HA 0.136 4.776 4.640 -0.000 0.000 0.240 63 D C 0.454 176.678 176.300 -0.126 0.000 1.062 63 D CA -0.523 53.443 54.000 -0.056 0.000 0.832 63 D CB 1.080 41.851 40.800 -0.049 0.000 1.135 63 D HN -0.051 nan 8.370 nan 0.000 0.484 64 Y N 2.248 122.498 120.300 -0.084 0.000 2.421 64 Y HA -0.052 4.498 4.550 -0.000 0.000 0.292 64 Y C 2.340 178.001 175.900 -0.398 0.000 1.136 64 Y CA 1.079 59.111 58.100 -0.114 0.000 1.255 64 Y CB -0.014 38.480 38.460 0.057 0.000 0.991 64 Y HN 0.608 nan 8.280 nan 0.000 0.552 65 A N -0.211 122.363 122.820 -0.411 0.000 2.070 65 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 65 A C 1.721 179.144 177.584 -0.269 0.000 1.159 65 A CA 1.833 53.517 52.037 -0.587 0.000 0.656 65 A CB -0.443 18.375 19.000 -0.304 0.000 0.800 65 A HN 0.317 nan 8.150 nan 0.000 0.453 66 D N -0.624 119.670 120.400 -0.177 0.000 2.348 66 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 66 D C 1.902 178.153 176.300 -0.082 0.000 0.970 66 D CA 1.653 55.586 54.000 -0.111 0.000 0.889 66 D CB -0.174 40.563 40.800 -0.105 0.000 0.912 66 D HN 0.655 nan 8.370 nan 0.000 0.524 67 T N -2.220 112.287 114.554 -0.079 0.000 3.081 67 T HA 0.365 4.715 4.350 -0.000 0.000 0.250 67 T C 1.002 175.727 174.700 0.042 0.000 1.100 67 T CA -0.072 62.021 62.100 -0.011 0.000 1.038 67 T CB 0.109 68.992 68.868 0.025 0.000 0.962 67 T HN 0.053 nan 8.240 nan 0.000 0.516 68 A N 2.505 125.342 122.820 0.028 0.000 2.624 68 A HA 0.157 4.477 4.320 -0.000 0.000 0.231 68 A C 0.862 178.489 177.584 0.070 0.000 1.034 68 A CA 0.194 52.285 52.037 0.090 0.000 0.754 68 A CB -0.637 18.398 19.000 0.058 0.000 0.953 68 A HN 0.635 nan 8.150 nan 0.000 0.509 69 N N 0.361 119.111 118.700 0.083 0.000 2.705 69 N HA -0.140 4.600 4.740 -0.000 0.000 0.255 69 N C -0.339 175.201 175.510 0.049 0.000 1.008 69 N CA 1.279 54.364 53.050 0.058 0.000 0.742 69 N CB -1.273 37.241 38.487 0.045 0.000 0.906 69 N HN 0.618 nan 8.380 nan 0.000 0.541 70 S N -0.060 115.674 115.700 0.056 0.000 2.610 70 S HA 0.219 4.689 4.470 -0.000 0.000 0.273 70 S C 1.175 175.802 174.600 0.045 0.000 1.274 70 S CA -0.732 57.497 58.200 0.047 0.000 1.023 70 S CB 1.441 64.672 63.200 0.052 0.000 0.962 70 S HN 0.157 nan 8.310 nan 0.000 0.523 71 D N 0.892 121.315 120.400 0.039 0.000 2.262 71 D HA 0.201 4.841 4.640 -0.000 0.000 0.212 71 D C 0.167 176.492 176.300 0.042 0.000 0.964 71 D CA 1.007 55.030 54.000 0.038 0.000 0.875 71 D CB 0.406 41.226 40.800 0.033 0.000 0.996 71 D HN 0.362 nan 8.370 nan 0.000 0.497 72 I N 1.083 121.677 120.570 0.040 0.000 2.582 72 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 72 I C -0.996 175.147 176.117 0.043 0.000 1.066 72 I CA -0.790 60.536 61.300 0.043 0.000 1.053 72 I CB 3.174 41.196 38.000 0.037 0.000 1.241 72 I HN -0.378 nan 8.210 nan 0.000 0.421 73 V N 6.410 126.353 119.914 0.049 0.000 2.531 73 V HA 0.415 4.535 4.120 -0.000 0.000 0.301 73 V C -0.330 175.793 176.094 0.048 0.000 1.034 73 V CA -0.730 61.600 62.300 0.050 0.000 0.865 73 V CB 2.176 34.038 31.823 0.064 0.000 0.995 73 V HN 0.389 nan 8.190 nan 0.000 0.424 74 V N 6.252 126.190 119.914 0.040 0.000 2.347 74 V HA 0.468 4.588 4.120 -0.000 0.000 0.280 74 V C -0.055 176.061 176.094 0.037 0.000 1.021 74 V CA -0.335 61.988 62.300 0.038 0.000 0.847 74 V CB 1.470 33.312 31.823 0.033 0.000 0.990 74 V HN 0.681 nan 8.190 nan 0.000 0.444 75 I N 5.112 125.705 120.570 0.039 0.000 2.297 75 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 75 I C 1.102 177.237 176.117 0.030 0.000 1.033 75 I CA 0.077 61.399 61.300 0.037 0.000 1.253 75 I CB 1.618 39.641 38.000 0.038 0.000 1.396 75 I HN 0.781 nan 8.210 nan 0.000 0.476 76 T N 1.682 116.252 114.554 0.025 0.000 3.091 76 T HA 0.344 4.694 4.350 -0.000 0.000 0.277 76 T C 0.590 175.298 174.700 0.014 0.000 0.996 76 T CA -0.304 61.808 62.100 0.020 0.000 0.897 76 T CB 0.335 69.212 68.868 0.016 0.000 1.109 76 T HN 0.494 nan 8.240 nan 0.000 0.534 77 A N 0.678 123.509 122.820 0.019 0.000 2.492 77 A HA 0.684 5.004 4.320 -0.000 0.000 0.254 77 A C 0.883 178.476 177.584 0.015 0.000 1.091 77 A CA 0.350 52.397 52.037 0.017 0.000 0.768 77 A CB -0.724 18.296 19.000 0.034 0.000 1.028 77 A HN 1.411 nan 8.150 nan 0.000 0.498 78 G N 0.736 109.541 108.800 0.008 0.000 2.368 78 G HA2 0.395 4.355 3.960 -0.000 0.000 0.303 78 G HA3 0.395 4.355 3.960 -0.000 0.000 0.303 78 G C -1.094 173.807 174.900 0.001 0.000 1.590 78 G CA -0.806 44.298 45.100 0.007 0.000 0.938 78 G HN 1.126 nan 8.290 nan 0.000 0.675 79 L N 1.790 123.014 121.223 0.002 0.000 2.380 79 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 79 L C -1.066 175.805 176.870 0.000 0.000 1.138 79 L CA -1.259 53.580 54.840 -0.002 0.000 0.832 79 L CB 1.192 43.251 42.059 -0.001 0.000 1.124 79 L HN 0.492 nan 8.230 nan 0.000 0.454 80 P HA 0.212 nan 4.420 nan 0.000 0.313 80 P C -1.551 175.752 177.300 0.004 0.000 1.419 80 P CA -0.270 62.831 63.100 0.002 0.000 0.842 80 P CB 0.295 31.994 31.700 -0.002 0.000 2.041 81 R N -2.127 118.376 120.500 0.005 0.000 2.687 81 R HA 0.506 4.846 4.340 -0.000 0.000 0.265 81 R C -1.314 174.990 176.300 0.007 0.000 1.048 81 R CA -1.039 55.064 56.100 0.005 0.000 0.884 81 R CB 1.132 31.434 30.300 0.003 0.000 1.258 81 R HN 0.136 nan 8.270 nan 0.000 0.469 82 K N 1.829 122.232 120.400 0.005 0.000 2.139 82 K HA 0.489 4.809 4.320 -0.000 0.000 0.243 82 K C -2.320 174.282 176.600 0.002 0.000 0.983 82 K CA -2.121 54.170 56.287 0.006 0.000 0.890 82 K CB 1.598 34.100 32.500 0.004 0.000 1.090 82 K HN 0.348 nan 8.250 nan 0.000 0.445 83 P HA 0.035 nan 4.420 nan 0.000 0.256 83 P C -0.283 177.012 177.300 -0.007 0.000 1.189 83 P CA 0.927 64.024 63.100 -0.006 0.000 0.808 83 P CB 0.327 32.022 31.700 -0.008 0.000 0.793 84 G N 2.065 110.860 108.800 -0.009 0.000 2.173 84 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.142 84 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.142 84 G C -0.085 174.812 174.900 -0.005 0.000 1.019 84 G CA -0.526 44.569 45.100 -0.008 0.000 0.699 84 G HN 0.399 nan 8.290 nan 0.000 0.495 85 M N 0.119 119.717 119.600 -0.004 0.000 2.852 85 M HA 0.778 5.258 4.480 -0.000 0.000 0.301 85 M C 0.258 176.557 176.300 -0.001 0.000 1.229 85 M CA -0.537 54.762 55.300 -0.001 0.000 0.832 85 M CB 2.184 34.784 32.600 0.000 0.000 1.726 85 M HN 0.068 nan 8.290 nan 0.000 0.497 92 S N 0.613 116.322 115.700 0.014 0.000 2.370 92 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 92 S C 1.887 176.492 174.600 0.010 0.000 1.033 92 S CA 1.929 60.136 58.200 0.012 0.000 1.011 92 S CB -0.749 62.457 63.200 0.010 0.000 0.852 92 S HN 0.610 nan 8.310 nan 0.000 0.457 93 M N 1.957 121.562 119.600 0.009 0.000 2.081 93 M HA -0.035 4.444 4.480 -0.000 0.000 0.261 93 M C 1.656 177.960 176.300 0.007 0.000 1.075 93 M CA 1.659 56.963 55.300 0.007 0.000 1.133 93 M CB -0.353 32.251 32.600 0.006 0.000 1.330 93 M HN 0.182 nan 8.290 nan 0.000 0.414 94 N N 1.168 119.873 118.700 0.009 0.000 2.205 94 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 94 N C 1.659 177.173 175.510 0.007 0.000 1.015 94 N CA 1.592 54.647 53.050 0.009 0.000 0.862 94 N CB -0.702 37.792 38.487 0.012 0.000 0.986 94 N HN 0.501 nan 8.380 nan 0.000 0.429 95 A N 0.498 123.323 122.820 0.009 0.000 1.908 95 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 95 A C 2.400 179.983 177.584 -0.001 0.000 1.181 95 A CA 2.022 54.063 52.037 0.008 0.000 0.627 95 A CB -1.208 17.802 19.000 0.016 0.000 0.818 95 A HN 0.369 nan 8.150 nan 0.000 0.445 96 G N -0.342 108.458 108.800 0.000 0.000 2.394 96 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.215 96 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.215 96 G C 1.538 176.434 174.900 -0.006 0.000 1.165 96 G CA 0.955 46.051 45.100 -0.005 0.000 0.784 96 G HN 0.468 nan 8.290 nan 0.000 0.535 97 I N 0.454 121.025 120.570 0.001 0.000 2.113 97 I HA -0.184 3.986 4.170 -0.000 0.000 0.238 97 I C 2.805 178.927 176.117 0.007 0.000 1.070 97 I CA 0.778 62.083 61.300 0.007 0.000 1.332 97 I CB -0.465 37.542 38.000 0.013 0.000 1.044 97 I HN 0.008 nan 8.210 nan 0.000 0.402 98 V N 0.863 120.779 119.914 0.004 0.000 2.380 98 V HA -0.322 3.798 4.120 -0.000 0.000 0.251 98 V C 2.624 178.708 176.094 -0.015 0.000 1.063 98 V CA 2.078 64.378 62.300 -0.000 0.000 1.055 98 V CB -0.873 30.945 31.823 -0.009 0.000 0.657 98 V HN 0.424 nan 8.190 nan 0.000 0.455 99 R N -0.285 120.199 120.500 -0.026 0.000 2.073 99 R HA -0.157 4.183 4.340 -0.000 0.000 0.229 99 R C 2.465 178.734 176.300 -0.052 0.000 1.120 99 R CA 1.479 57.552 56.100 -0.045 0.000 0.967 99 R CB -0.257 30.016 30.300 -0.046 0.000 0.862 99 R HN 0.566 nan 8.270 nan 0.000 0.436 100 E N 0.477 120.652 120.200 -0.042 0.000 2.051 100 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 100 E C 1.901 178.452 176.600 -0.082 0.000 0.991 100 E CA 1.540 57.905 56.400 -0.060 0.000 0.799 100 E CB -0.077 29.601 29.700 -0.037 0.000 0.748 100 E HN 0.191 nan 8.360 nan 0.000 0.449 101 V N 1.120 121.018 119.914 -0.026 0.000 2.255 101 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 101 V C 2.599 178.686 176.094 -0.012 0.000 1.051 101 V CA 2.351 64.664 62.300 0.023 0.000 1.018 101 V CB -1.036 30.845 31.823 0.096 0.000 0.641 101 V HN 0.340 nan 8.190 nan 0.000 0.445 102 T N 0.343 114.888 114.554 -0.016 0.000 2.652 102 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 102 T C 1.852 176.513 174.700 -0.065 0.000 1.039 102 T CA 1.727 63.813 62.100 -0.024 0.000 1.153 102 T CB -0.779 68.066 68.868 -0.039 0.000 0.863 102 T HN 0.637 nan 8.240 nan 0.000 0.428 103 G N 0.746 109.487 108.800 -0.098 0.000 2.443 103 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 103 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 103 G C 1.702 176.501 174.900 -0.169 0.000 1.131 103 G CA 0.631 45.658 45.100 -0.122 0.000 0.775 103 G HN 0.295 nan 8.290 nan 0.000 0.547 104 R N 0.845 121.200 120.500 -0.242 0.000 2.062 104 R HA 0.033 4.373 4.340 -0.000 0.000 0.229 104 R C 2.671 178.801 176.300 -0.283 0.000 1.128 104 R CA 1.443 57.277 56.100 -0.443 0.000 0.960 104 R CB -0.562 29.177 30.300 -0.936 0.000 0.855 104 R HN 0.545 nan 8.270 nan 0.000 0.432 105 I N -2.213 118.312 120.570 -0.075 0.000 2.315 105 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 105 I C 1.280 177.436 176.117 0.065 0.000 1.117 105 I CA 1.172 62.569 61.300 0.162 0.000 1.404 105 I CB -0.334 37.791 38.000 0.207 0.000 1.071 105 I HN 0.032 nan 8.210 nan 0.000 0.419 106 M N 1.500 121.086 119.600 -0.022 0.000 2.446 106 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 106 M C 1.946 178.184 176.300 -0.103 0.000 1.066 106 M CA 1.382 56.653 55.300 -0.047 0.000 1.087 106 M CB -1.260 31.299 32.600 -0.067 0.000 1.406 106 M HN 0.456 nan 8.290 nan 0.000 0.459 107 E N -1.001 119.078 120.200 -0.202 0.000 2.208 107 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 107 E C 1.484 177.808 176.600 -0.459 0.000 0.988 107 E CA 0.800 56.975 56.400 -0.375 0.000 0.828 107 E CB 0.006 29.367 29.700 -0.565 0.000 0.763 107 E HN 0.650 nan 8.360 nan 0.000 0.478 108 H N -0.819 118.263 119.070 0.019 0.000 2.750 108 H HA 0.304 4.860 4.556 -0.000 0.000 0.263 108 H C 0.156 175.504 175.328 0.033 0.000 0.964 108 H CA 0.189 56.258 56.048 0.035 0.000 1.205 108 H CB 1.038 30.839 29.762 0.066 0.000 1.454 108 H HN -0.117 nan 8.280 nan 0.000 0.503 109 S N 0.984 116.750 115.700 0.110 0.000 2.707 109 S HA 0.252 4.722 4.470 -0.000 0.000 0.312 109 S C 0.777 175.399 174.600 0.037 0.000 1.116 109 S CA -0.654 57.593 58.200 0.077 0.000 1.078 109 S CB 2.204 65.457 63.200 0.088 0.000 0.997 109 S HN 0.179 nan 8.310 nan 0.000 0.477 110 K N 1.894 122.309 120.400 0.025 0.000 2.404 110 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 110 K C 0.481 177.090 176.600 0.015 0.000 1.023 110 K CA 0.175 56.467 56.287 0.009 0.000 1.094 110 K CB 0.132 32.633 32.500 0.001 0.000 0.841 110 K HN 0.536 nan 8.250 nan 0.000 0.523 111 N N 0.985 119.701 118.700 0.028 0.000 2.605 111 N HA 0.097 4.837 4.740 -0.000 0.000 0.265 111 N C -2.861 172.675 175.510 0.042 0.000 1.625 111 N CA -0.722 52.348 53.050 0.033 0.000 0.862 111 N CB 0.963 39.468 38.487 0.030 0.000 1.415 111 N HN -0.073 nan 8.380 nan 0.000 0.513 112 P HA 0.388 nan 4.420 nan 0.000 0.297 112 P C -0.563 176.774 177.300 0.062 0.000 1.307 112 P CA -0.435 62.697 63.100 0.053 0.000 0.773 112 P CB 1.845 33.579 31.700 0.056 0.000 1.265 113 I N 0.626 121.233 120.570 0.062 0.000 2.382 113 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 113 I C 0.203 176.363 176.117 0.072 0.000 1.002 113 I CA -0.804 60.539 61.300 0.072 0.000 1.135 113 I CB 1.018 39.056 38.000 0.063 0.000 1.288 113 I HN 0.109 nan 8.210 nan 0.000 0.448 114 I N 6.957 127.578 120.570 0.085 0.000 2.365 114 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 114 I C -0.370 175.793 176.117 0.077 0.000 1.004 114 I CA -0.719 60.628 61.300 0.077 0.000 1.311 114 I CB 1.635 39.683 38.000 0.080 0.000 1.401 114 I HN 0.166 nan 8.210 nan 0.000 0.491 115 V N 7.351 127.302 119.914 0.062 0.000 2.350 115 V HA 0.265 4.385 4.120 -0.000 0.000 0.285 115 V C 0.098 176.220 176.094 0.046 0.000 1.014 115 V CA -0.652 61.683 62.300 0.057 0.000 0.831 115 V CB 1.624 33.478 31.823 0.052 0.000 1.000 115 V HN 0.400 nan 8.190 nan 0.000 0.433 116 V N 5.718 125.655 119.914 0.038 0.000 2.607 116 V HA 0.321 4.441 4.120 -0.000 0.000 0.289 116 V C 0.711 176.823 176.094 0.030 0.000 1.053 116 V CA 0.009 62.323 62.300 0.022 0.000 0.996 116 V CB 1.678 33.495 31.823 -0.011 0.000 0.995 116 V HN 0.655 nan 8.190 nan 0.000 0.476 117 V N 1.614 121.548 119.914 0.033 0.000 3.431 117 V HA 0.074 4.194 4.120 -0.000 0.000 0.255 117 V C 0.963 177.084 176.094 0.046 0.000 1.403 117 V CA 0.232 62.559 62.300 0.046 0.000 1.101 117 V CB 0.920 32.771 31.823 0.047 0.000 0.891 117 V HN 0.821 nan 8.190 nan 0.000 0.446 118 S N 2.125 117.844 115.700 0.032 0.000 2.546 118 S HA 0.074 4.544 4.470 -0.000 0.000 0.290 118 S C 0.134 174.754 174.600 0.034 0.000 1.290 118 S CA 0.280 58.497 58.200 0.028 0.000 1.069 118 S CB -0.145 63.066 63.200 0.018 0.000 0.846 118 S HN 0.546 nan 8.310 nan 0.000 0.495 119 N N 2.821 121.545 118.700 0.040 0.000 2.524 119 N HA 0.268 5.008 4.740 -0.000 0.000 0.283 119 N C -2.783 172.748 175.510 0.035 0.000 1.142 119 N CA -1.639 51.441 53.050 0.050 0.000 0.984 119 N CB 0.561 39.079 38.487 0.053 0.000 1.155 119 N HN 0.283 nan 8.380 nan 0.000 0.467 120 P HA 0.022 nan 4.420 nan 0.000 0.276 120 P C 0.446 177.773 177.300 0.044 0.000 1.264 120 P CA -0.212 62.919 63.100 0.053 0.000 0.769 120 P CB 0.731 32.456 31.700 0.043 0.000 0.840 121 L N 4.307 125.569 121.223 0.065 0.000 1.965 121 L HA -0.298 4.042 4.340 -0.000 0.000 0.226 121 L C 1.730 178.596 176.870 -0.007 0.000 1.083 121 L CA 2.167 57.028 54.840 0.034 0.000 0.790 121 L CB -0.876 41.210 42.059 0.045 0.000 0.898 121 L HN 0.363 nan 8.230 nan 0.000 0.439 122 D N -0.436 119.966 120.400 0.002 0.000 2.154 122 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 122 D C 2.220 178.510 176.300 -0.015 0.000 1.003 122 D CA 2.515 56.525 54.000 0.018 0.000 0.849 122 D CB -0.253 40.570 40.800 0.039 0.000 0.942 122 D HN 0.516 nan 8.370 nan 0.000 0.446 123 I N 0.478 121.053 120.570 0.009 0.000 2.202 123 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 123 I C 2.477 178.594 176.117 0.000 0.000 1.091 123 I CA 0.609 61.927 61.300 0.030 0.000 1.368 123 I CB -0.200 37.825 38.000 0.043 0.000 1.058 123 I HN -0.035 nan 8.210 nan 0.000 0.410 124 M N 0.232 119.818 119.600 -0.024 0.000 2.279 124 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 124 M C 2.315 178.546 176.300 -0.115 0.000 1.062 124 M CA 1.748 57.023 55.300 -0.042 0.000 1.099 124 M CB -1.543 31.047 32.600 -0.018 0.000 1.394 124 M HN 0.254 nan 8.290 nan 0.000 0.426 125 T N -1.340 113.086 114.554 -0.213 0.000 2.857 125 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 125 T C 1.696 176.003 174.700 -0.655 0.000 1.048 125 T CA 1.611 63.469 62.100 -0.403 0.000 1.139 125 T CB -0.418 68.146 68.868 -0.506 0.000 0.874 125 T HN 0.470 nan 8.240 nan 0.000 0.455 126 H N 1.448 120.074 119.070 -0.741 0.000 2.321 126 H HA -0.029 4.527 4.556 -0.000 0.000 0.300 126 H C 2.005 177.330 175.328 -0.005 0.000 1.087 126 H CA 1.526 57.334 56.048 -0.401 0.000 1.319 126 H CB -0.729 28.997 29.762 -0.061 0.000 1.379 126 H HN 0.101 nan 8.280 nan 0.000 0.501 127 V N 1.066 120.847 119.914 -0.222 0.000 2.282 127 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 127 V C 2.805 178.796 176.094 -0.173 0.000 1.057 127 V CA 2.037 64.225 62.300 -0.187 0.000 1.032 127 V CB -1.507 30.280 31.823 -0.060 0.000 0.645 127 V HN 0.726 nan 8.190 nan 0.000 0.447 128 A N -0.800 121.948 122.820 -0.119 0.000 1.858 128 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 128 A C 1.953 179.513 177.584 -0.041 0.000 1.190 128 A CA 1.969 53.967 52.037 -0.066 0.000 0.617 128 A CB -1.009 17.973 19.000 -0.030 0.000 0.827 128 A HN 0.727 nan 8.150 nan 0.000 0.443 129 W N 0.904 122.100 121.300 -0.173 0.000 2.317 129 W HA -0.302 4.358 4.660 -0.000 0.000 0.318 129 W C 2.298 178.764 176.519 -0.088 0.000 1.227 129 W CA 2.657 59.964 57.345 -0.063 0.000 1.269 129 W CB -0.585 28.924 29.460 0.082 0.000 1.155 129 W HN 0.445 nan 8.180 nan 0.000 0.484 130 Q N 1.388 120.967 119.800 -0.369 0.000 2.045 130 Q HA -0.302 4.038 4.340 -0.000 0.000 0.206 130 Q C 2.107 177.836 176.000 -0.452 0.000 0.991 130 Q CA 2.842 58.281 55.803 -0.606 0.000 0.851 130 Q CB -0.792 27.656 28.738 -0.484 0.000 0.911 130 Q HN 0.213 nan 8.270 nan 0.000 0.418 131 K N -0.164 120.062 120.400 -0.289 0.000 2.148 131 K HA -0.043 4.276 4.320 -0.000 0.000 0.204 131 K C 2.068 178.550 176.600 -0.196 0.000 1.050 131 K CA 1.540 57.704 56.287 -0.205 0.000 0.942 131 K CB -0.585 31.830 32.500 -0.140 0.000 0.724 131 K HN 0.392 nan 8.250 nan 0.000 0.446 132 S N -1.032 114.549 115.700 -0.199 0.000 2.368 132 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 132 S C 1.691 176.183 174.600 -0.180 0.000 1.029 132 S CA 1.166 59.278 58.200 -0.147 0.000 0.988 132 S CB -0.805 62.346 63.200 -0.081 0.000 0.838 132 S HN 0.581 nan 8.310 nan 0.000 0.462 133 G N 0.727 109.344 108.800 -0.306 0.000 2.143 133 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.249 133 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.249 133 G C -0.080 174.711 174.900 -0.183 0.000 0.981 133 G CA 0.360 45.293 45.100 -0.279 0.000 0.665 133 G HN 0.577 nan 8.290 nan 0.000 0.528 134 L N 1.820 122.958 121.223 -0.141 0.000 2.399 134 L HA 0.446 4.786 4.340 -0.000 0.000 0.266 134 L C -1.315 175.661 176.870 0.176 0.000 1.114 134 L CA -2.268 52.587 54.840 0.025 0.000 0.804 134 L CB 0.846 42.955 42.059 0.083 0.000 1.146 134 L HN -0.063 nan 8.230 nan 0.000 0.451 135 P HA -0.019 nan 4.420 nan 0.000 0.266 135 P C -0.036 177.514 177.300 0.416 0.000 1.195 135 P CA -0.292 62.987 63.100 0.298 0.000 0.768 135 P CB 0.400 32.196 31.700 0.160 0.000 0.838 136 K N 2.393 123.064 120.400 0.453 0.000 2.293 136 K HA -0.223 4.097 4.320 -0.000 0.000 0.204 136 K C 0.764 177.376 176.600 0.021 0.000 1.045 136 K CA 1.786 58.094 56.287 0.036 0.000 0.933 136 K CB -0.434 31.837 32.500 -0.382 0.000 0.736 136 K HN 0.294 nan 8.250 nan 0.000 0.463 137 E N 0.732 120.972 120.200 0.068 0.000 2.208 137 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 137 E C 1.685 178.337 176.600 0.087 0.000 0.988 137 E CA 0.717 57.145 56.400 0.047 0.000 0.828 137 E CB 0.085 29.811 29.700 0.043 0.000 0.763 137 E HN 0.283 nan 8.360 nan 0.000 0.478 138 R N 0.343 120.925 120.500 0.137 0.000 2.313 138 R HA 0.142 4.482 4.340 -0.000 0.000 0.199 138 R C -0.201 176.199 176.300 0.167 0.000 0.958 138 R CA 0.207 56.390 56.100 0.138 0.000 1.047 138 R CB 0.250 30.631 30.300 0.135 0.000 0.955 138 R HN 0.031 nan 8.270 nan 0.000 0.481 139 V N 2.936 122.981 119.914 0.220 0.000 2.531 139 V HA 0.512 4.632 4.120 -0.000 0.000 0.301 139 V C 0.050 176.289 176.094 0.242 0.000 1.034 139 V CA -1.021 61.426 62.300 0.244 0.000 0.865 139 V CB 2.119 34.175 31.823 0.388 0.000 0.995 139 V HN 0.124 nan 8.190 nan 0.000 0.424 140 I N 1.279 121.956 120.570 0.179 0.000 3.195 140 I HA 1.045 5.215 4.170 -0.000 0.000 0.313 140 I C -0.180 176.004 176.117 0.112 0.000 1.237 140 I CA -0.743 60.664 61.300 0.178 0.000 0.963 140 I CB 2.615 40.686 38.000 0.119 0.000 1.278 140 I HN 0.674 nan 8.210 nan 0.000 0.460 141 G N 3.143 112.006 108.800 0.104 0.000 2.519 141 G HA2 0.599 4.559 3.960 -0.000 0.000 0.307 141 G HA3 0.599 4.559 3.960 -0.000 0.000 0.307 141 G C -1.198 173.732 174.900 0.051 0.000 1.266 141 G CA -0.725 44.408 45.100 0.055 0.000 0.970 141 G HN 0.557 nan 8.290 nan 0.000 0.481 142 M N 1.851 121.478 119.600 0.046 0.000 2.180 142 M HA 0.650 5.130 4.480 -0.000 0.000 0.350 142 M C 0.147 176.477 176.300 0.051 0.000 1.125 142 M CA -0.576 54.753 55.300 0.048 0.000 1.031 142 M CB 1.034 33.668 32.600 0.057 0.000 1.623 142 M HN 0.797 nan 8.290 nan 0.000 0.451 143 A N 4.063 126.897 122.820 0.023 0.000 1.461 143 A HA 0.301 4.621 4.320 -0.000 0.000 0.209 143 A C 1.345 178.920 177.584 -0.014 0.000 1.769 143 A CA 0.580 52.608 52.037 -0.016 0.000 1.456 143 A CB -1.085 17.758 19.000 -0.262 0.000 1.363 143 A HN 0.765 nan 8.150 nan 0.000 0.395 144 G N 0.629 109.403 108.800 -0.043 0.000 2.529 144 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 144 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 144 G C 1.509 176.427 174.900 0.029 0.000 1.177 144 G CA 2.101 47.193 45.100 -0.012 0.000 0.773 144 G HN 0.619 nan 8.290 nan 0.000 0.573 145 V N 0.813 120.746 119.914 0.032 0.000 2.282 145 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 145 V C 2.726 178.845 176.094 0.042 0.000 1.057 145 V CA 1.926 64.247 62.300 0.034 0.000 1.032 145 V CB -0.592 31.249 31.823 0.031 0.000 0.645 145 V HN 0.381 nan 8.190 nan 0.000 0.447 146 L N 0.319 121.580 121.223 0.064 0.000 2.017 146 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 146 L C 2.146 179.058 176.870 0.070 0.000 1.073 146 L CA 2.075 56.957 54.840 0.070 0.000 0.745 146 L CB -1.054 41.069 42.059 0.107 0.000 0.894 146 L HN 0.320 nan 8.230 nan 0.000 0.432 147 D N -1.022 119.447 120.400 0.114 0.000 2.123 147 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 147 D C 2.285 178.635 176.300 0.083 0.000 0.992 147 D CA 1.569 55.634 54.000 0.109 0.000 0.833 147 D CB -0.125 40.746 40.800 0.120 0.000 0.954 147 D HN 0.441 nan 8.370 nan 0.000 0.455 148 S N 0.179 115.927 115.700 0.079 0.000 2.368 148 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 148 S C 2.067 176.690 174.600 0.039 0.000 1.030 148 S CA 1.482 59.736 58.200 0.090 0.000 0.999 148 S CB -0.140 63.094 63.200 0.057 0.000 0.844 148 S HN 0.259 nan 8.310 nan 0.000 0.459 149 A N 1.822 124.640 122.820 -0.003 0.000 1.865 149 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 149 A C 2.247 179.743 177.584 -0.146 0.000 1.191 149 A CA 1.727 53.732 52.037 -0.054 0.000 0.623 149 A CB -0.736 18.240 19.000 -0.040 0.000 0.826 149 A HN 0.627 nan 8.150 nan 0.000 0.444 150 R N -2.045 118.337 120.500 -0.195 0.000 2.081 150 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 150 R C 2.052 177.891 176.300 -0.768 0.000 1.131 150 R CA 1.474 57.250 56.100 -0.540 0.000 0.960 150 R CB -0.481 29.600 30.300 -0.365 0.000 0.856 150 R HN 0.546 nan 8.270 nan 0.000 0.436 151 F N 2.010 121.720 119.950 -0.401 0.000 2.134 151 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 151 F C 2.050 177.756 175.800 -0.156 0.000 1.097 151 F CA 1.487 59.381 58.000 -0.177 0.000 1.264 151 F CB -0.374 38.615 39.000 -0.018 0.000 1.001 151 F HN -0.119 nan 8.300 nan 0.000 0.479 152 R N 0.055 120.525 120.500 -0.049 0.000 2.083 152 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 152 R C 2.535 178.782 176.300 -0.089 0.000 1.137 152 R CA 2.001 58.032 56.100 -0.116 0.000 0.951 152 R CB -0.835 29.407 30.300 -0.095 0.000 0.851 152 R HN 0.416 nan 8.270 nan 0.000 0.434 153 S N 0.397 116.002 115.700 -0.159 0.000 2.399 153 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 153 S C 1.926 176.570 174.600 0.075 0.000 1.022 153 S CA 1.024 59.166 58.200 -0.098 0.000 0.983 153 S CB -0.607 62.490 63.200 -0.172 0.000 0.803 153 S HN 0.318 nan 8.310 nan 0.000 0.480 154 F N 1.403 121.414 119.950 0.101 0.000 2.128 154 F HA 0.108 4.635 4.527 -0.000 0.000 0.295 154 F C 2.439 178.288 175.800 0.083 0.000 1.100 154 F CA 0.675 58.742 58.000 0.112 0.000 1.260 154 F CB -0.385 38.727 39.000 0.186 0.000 1.009 154 F HN 0.165 nan 8.300 nan 0.000 0.476 155 I N 0.561 121.275 120.570 0.239 0.000 2.208 155 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 155 I C 2.738 178.890 176.117 0.058 0.000 1.097 155 I CA 1.161 62.515 61.300 0.090 0.000 1.363 155 I CB -0.747 37.211 38.000 -0.071 0.000 1.051 155 I HN 0.108 nan 8.210 nan 0.000 0.413 156 A N 0.737 123.584 122.820 0.045 0.000 1.883 156 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 156 A C 2.366 179.980 177.584 0.050 0.000 1.186 156 A CA 1.857 53.911 52.037 0.028 0.000 0.624 156 A CB -0.635 18.372 19.000 0.013 0.000 0.822 156 A HN 0.335 nan 8.150 nan 0.000 0.444 157 M N -1.417 118.236 119.600 0.090 0.000 2.080 157 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 157 M C 2.219 178.559 176.300 0.066 0.000 1.068 157 M CA 2.097 57.449 55.300 0.086 0.000 1.109 157 M CB -0.355 32.322 32.600 0.129 0.000 1.342 157 M HN 0.493 nan 8.290 nan 0.000 0.405 158 E N 0.702 120.950 120.200 0.080 0.000 2.085 158 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 158 E C 1.627 178.250 176.600 0.038 0.000 0.994 158 E CA 1.450 57.886 56.400 0.059 0.000 0.801 158 E CB -0.158 29.587 29.700 0.076 0.000 0.743 158 E HN 0.495 nan 8.360 nan 0.000 0.453 159 L N -1.689 119.554 121.223 0.032 0.000 2.554 159 L HA 0.299 4.639 4.340 -0.000 0.000 0.225 159 L C 1.162 178.040 176.870 0.014 0.000 1.104 159 L CA 0.228 55.079 54.840 0.018 0.000 0.866 159 L CB 0.235 42.299 42.059 0.009 0.000 1.047 159 L HN 0.348 nan 8.230 nan 0.000 0.468 160 G N 1.602 110.413 108.800 0.018 0.000 2.256 160 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.272 160 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.272 160 G C -0.019 174.885 174.900 0.006 0.000 1.076 160 G CA 0.320 45.428 45.100 0.013 0.000 0.882 160 G HN 0.251 nan 8.290 nan 0.000 0.497 161 V N -2.988 116.928 119.914 0.003 0.000 3.046 161 V HA 0.921 5.041 4.120 -0.000 0.000 0.316 161 V C 0.855 176.945 176.094 -0.007 0.000 1.104 161 V CA -0.390 61.908 62.300 -0.004 0.000 1.006 161 V CB 1.576 33.393 31.823 -0.010 0.000 1.058 161 V HN 1.301 nan 8.190 nan 0.000 0.440 162 S N 1.650 117.343 115.700 -0.012 0.000 2.560 162 S HA 0.203 4.673 4.470 -0.000 0.000 0.284 162 S C 0.977 175.565 174.600 -0.021 0.000 1.327 162 S CA -0.113 58.078 58.200 -0.015 0.000 1.055 162 S CB 0.212 63.402 63.200 -0.016 0.000 0.868 162 S HN 0.734 nan 8.310 nan 0.000 0.506 163 M N 3.325 122.912 119.600 -0.022 0.000 2.460 163 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 163 M C 2.237 178.515 176.300 -0.036 0.000 1.071 163 M CA 0.982 56.263 55.300 -0.032 0.000 1.096 163 M CB -0.261 32.319 32.600 -0.033 0.000 1.408 163 M HN 0.830 nan 8.290 nan 0.000 0.463 164 Q N 0.731 120.513 119.800 -0.030 0.000 2.167 164 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 164 Q C 0.796 176.777 176.000 -0.033 0.000 0.970 164 Q CA 1.185 56.970 55.803 -0.030 0.000 0.855 164 Q CB 0.270 28.993 28.738 -0.024 0.000 0.911 164 Q HN 0.433 nan 8.270 nan 0.000 0.438 165 D N -0.285 120.096 120.400 -0.033 0.000 2.340 165 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 165 D C -0.265 176.008 176.300 -0.045 0.000 1.039 165 D CA 0.202 54.181 54.000 -0.035 0.000 0.866 165 D CB 0.526 41.309 40.800 -0.029 0.000 0.913 165 D HN 0.029 nan 8.370 nan 0.000 0.523 166 V N 1.089 120.970 119.914 -0.054 0.000 2.465 166 V HA 0.257 4.377 4.120 -0.000 0.000 0.279 166 V C 0.525 176.570 176.094 -0.082 0.000 1.045 166 V CA -0.169 62.085 62.300 -0.078 0.000 0.938 166 V CB 1.762 33.529 31.823 -0.093 0.000 0.986 166 V HN -0.113 nan 8.190 nan 0.000 0.467 167 T N 4.221 118.721 114.554 -0.090 0.000 2.807 167 T HA 0.747 5.097 4.350 -0.000 0.000 0.279 167 T C -0.247 174.393 174.700 -0.099 0.000 0.993 167 T CA -0.322 61.734 62.100 -0.074 0.000 0.970 167 T CB 1.591 70.427 68.868 -0.053 0.000 0.950 167 T HN 0.943 nan 8.240 nan 0.000 0.441 168 A N 1.629 124.407 122.820 -0.069 0.000 2.359 168 A HA 0.624 4.944 4.320 -0.000 0.000 0.303 168 A C -0.291 177.329 177.584 0.061 0.000 1.066 168 A CA -0.671 51.335 52.037 -0.052 0.000 0.730 168 A CB 0.900 19.847 19.000 -0.089 0.000 1.211 168 A HN 0.941 nan 8.150 nan 0.000 0.439 169 C N 3.276 122.644 119.300 0.113 0.000 2.285 169 C HA 0.748 5.208 4.460 -0.000 0.000 0.335 169 C C -0.466 174.613 174.990 0.147 0.000 1.267 169 C CA 0.041 59.143 59.018 0.140 0.000 1.762 169 C CB -0.699 27.172 27.740 0.218 0.000 2.365 169 C HN 0.698 nan 8.230 nan 0.000 0.527 170 V N 8.269 128.247 119.914 0.107 0.000 2.567 170 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 170 V C -0.273 175.833 176.094 0.020 0.000 1.047 170 V CA -0.327 62.020 62.300 0.079 0.000 0.880 170 V CB 1.282 33.163 31.823 0.097 0.000 1.009 170 V HN 0.817 nan 8.190 nan 0.000 0.429 171 L N 2.951 124.165 121.223 -0.016 0.000 2.260 171 L HA 0.996 5.336 4.340 -0.000 0.000 0.265 171 L C 1.245 178.059 176.870 -0.094 0.000 1.015 171 L CA -0.091 54.704 54.840 -0.074 0.000 0.826 171 L CB 1.689 43.671 42.059 -0.129 0.000 1.373 171 L HN 0.834 nan 8.230 nan 0.000 0.450 172 G N -0.124 108.598 108.800 -0.131 0.000 3.226 172 G HA2 0.041 4.001 3.960 -0.000 0.000 0.270 172 G HA3 0.041 4.001 3.960 -0.000 0.000 0.270 172 G C 0.049 174.883 174.900 -0.109 0.000 1.592 172 G CA 0.054 45.085 45.100 -0.114 0.000 1.055 172 G HN 1.331 nan 8.290 nan 0.000 0.582 173 G N -1.859 106.873 108.800 -0.112 0.000 2.561 173 G HA2 0.600 4.560 3.960 -0.000 0.000 0.310 173 G HA3 0.600 4.560 3.960 -0.000 0.000 0.310 173 G C -1.247 173.565 174.900 -0.147 0.000 1.292 173 G CA 0.070 45.069 45.100 -0.169 0.000 0.811 173 G HN 0.924 nan 8.290 nan 0.000 0.482 174 H N -0.264 118.807 119.070 0.002 0.000 2.547 174 H HA 0.589 5.145 4.556 -0.000 0.000 0.362 174 H C 1.180 176.506 175.328 -0.004 0.000 1.181 174 H CA 1.002 57.050 56.048 0.001 0.000 1.376 174 H CB 1.001 30.768 29.762 0.008 0.000 1.488 174 H HN 1.587 nan 8.280 nan 0.000 0.583 175 G N 2.067 110.952 108.800 0.141 0.000 2.512 175 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 175 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 175 G C 0.694 175.613 174.900 0.032 0.000 1.199 175 G CA 0.313 45.450 45.100 0.062 0.000 0.941 175 G HN 0.611 nan 8.290 nan 0.000 0.569 176 D N 1.053 121.463 120.400 0.017 0.000 2.351 176 D HA 0.118 4.758 4.640 -0.000 0.000 0.216 176 D C 2.422 178.722 176.300 -0.000 0.000 0.968 176 D CA 1.427 55.429 54.000 0.004 0.000 0.899 176 D CB -0.336 40.464 40.800 0.001 0.000 0.907 176 D HN 0.805 nan 8.370 nan 0.000 0.514 177 A N 0.216 123.040 122.820 0.006 0.000 2.238 177 A HA 0.070 4.390 4.320 -0.000 0.000 0.208 177 A C 1.189 178.761 177.584 -0.021 0.000 1.177 177 A CA -0.177 51.854 52.037 -0.009 0.000 0.804 177 A CB -0.263 18.732 19.000 -0.007 0.000 0.823 177 A HN 0.136 nan 8.150 nan 0.000 0.482 178 M N 1.589 121.184 119.600 -0.008 0.000 2.184 178 M HA 0.262 4.742 4.480 -0.000 0.000 0.351 178 M C -1.271 175.014 176.300 -0.025 0.000 1.395 178 M CA 0.153 55.444 55.300 -0.015 0.000 1.117 178 M CB 0.610 33.217 32.600 0.011 0.000 1.708 178 M HN 0.001 nan 8.290 nan 0.000 0.468 179 V N 8.492 128.387 119.914 -0.032 0.000 2.239 179 V HA 0.341 4.461 4.120 -0.000 0.000 0.267 179 V C -2.170 173.920 176.094 -0.007 0.000 1.056 179 V CA -1.301 60.983 62.300 -0.028 0.000 0.830 179 V CB 0.210 32.008 31.823 -0.043 0.000 1.090 179 V HN 0.693 nan 8.190 nan 0.000 0.459 180 P HA 0.233 nan 4.420 nan 0.000 0.287 180 P C -0.409 176.936 177.300 0.076 0.000 1.294 180 P CA -0.133 63.006 63.100 0.065 0.000 0.776 180 P CB 1.908 33.612 31.700 0.006 0.000 0.889 181 V N 5.699 125.658 119.914 0.075 0.000 2.299 181 V HA -0.013 4.107 4.120 -0.000 0.000 0.255 181 V C 1.962 178.075 176.094 0.031 0.000 1.100 181 V CA -0.057 62.233 62.300 -0.017 0.000 0.938 181 V CB 0.631 32.366 31.823 -0.146 0.000 1.139 181 V HN 0.332 nan 8.190 nan 0.000 0.490 182 V N 3.865 123.819 119.914 0.067 0.000 2.688 182 V HA -0.246 3.874 4.120 -0.000 0.000 0.256 182 V C 2.361 178.471 176.094 0.028 0.000 1.084 182 V CA 2.091 64.447 62.300 0.093 0.000 1.103 182 V CB -0.675 31.209 31.823 0.101 0.000 0.688 182 V HN 0.907 nan 8.190 nan 0.000 0.480 183 K N -0.137 120.229 120.400 -0.057 0.000 2.097 183 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 183 K C 1.216 177.910 176.600 0.157 0.000 1.049 183 K CA 1.459 57.712 56.287 -0.058 0.000 0.933 183 K CB -0.118 32.222 32.500 -0.265 0.000 0.717 183 K HN 0.621 nan 8.250 nan 0.000 0.442 184 Y N 0.712 121.024 120.300 0.021 0.000 2.801 184 Y HA 0.179 4.729 4.550 -0.000 0.000 0.318 184 Y C -0.408 175.480 175.900 -0.020 0.000 1.073 184 Y CA -1.065 57.037 58.100 0.003 0.000 1.360 184 Y CB 0.961 39.429 38.460 0.013 0.000 1.220 184 Y HN -0.139 nan 8.280 nan 0.000 0.536 185 T N 1.134 115.748 114.554 0.099 0.000 2.786 185 T HA 0.418 4.768 4.350 -0.000 0.000 0.283 185 T C 0.054 174.723 174.700 -0.052 0.000 0.992 185 T CA -0.526 61.553 62.100 -0.035 0.000 0.954 185 T CB 1.544 70.334 68.868 -0.130 0.000 0.934 185 T HN 0.340 nan 8.240 nan 0.000 0.440 186 T N -0.782 113.728 114.554 -0.073 0.000 2.787 186 T HA 0.716 5.066 4.350 -0.000 0.000 0.297 186 T C -1.173 173.484 174.700 -0.071 0.000 1.221 186 T CA -0.760 61.305 62.100 -0.057 0.000 1.006 186 T CB 1.363 70.214 68.868 -0.028 0.000 1.328 186 T HN 0.233 nan 8.240 nan 0.000 0.509 187 V N 1.672 121.555 119.914 -0.050 0.000 2.325 187 V HA 0.668 4.788 4.120 -0.000 0.000 0.280 187 V C 0.735 176.809 176.094 -0.033 0.000 1.016 187 V CA -0.006 62.268 62.300 -0.045 0.000 0.818 187 V CB -0.003 31.798 31.823 -0.037 0.000 1.019 187 V HN 1.844 nan 8.190 nan 0.000 0.434 188 A N 4.138 126.938 122.820 -0.034 0.000 2.739 188 A HA 0.034 4.354 4.320 -0.000 0.000 0.296 188 A C 1.817 179.385 177.584 -0.026 0.000 1.488 188 A CA 1.318 53.338 52.037 -0.028 0.000 0.746 188 A CB -1.520 17.466 19.000 -0.023 0.000 1.047 188 A HN 2.486 nan 8.150 nan 0.000 0.477 189 G N -2.060 106.722 108.800 -0.029 0.000 2.304 189 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 189 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 189 G C 0.322 175.212 174.900 -0.017 0.000 1.014 189 G CA 0.404 45.489 45.100 -0.025 0.000 0.619 189 G HN 1.608 nan 8.290 nan 0.000 0.525 190 I N 3.209 123.769 120.570 -0.016 0.000 2.517 190 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 190 I C -1.879 174.232 176.117 -0.009 0.000 1.106 190 I CA -1.824 59.470 61.300 -0.010 0.000 1.402 190 I CB 0.872 38.866 38.000 -0.011 0.000 1.399 190 I HN -0.081 nan 8.210 nan 0.000 0.535 191 P HA -0.040 nan 4.420 nan 0.000 0.264 191 P C 0.951 178.250 177.300 -0.002 0.000 1.193 191 P CA 0.018 63.123 63.100 0.009 0.000 0.763 191 P CB 0.628 32.341 31.700 0.023 0.000 0.810 192 V N 3.631 123.537 119.914 -0.014 0.000 2.594 192 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 192 V C 2.266 178.363 176.094 0.005 0.000 1.069 192 V CA 2.379 64.667 62.300 -0.020 0.000 1.082 192 V CB -1.586 30.204 31.823 -0.055 0.000 0.680 192 V HN 0.642 nan 8.190 nan 0.000 0.469 193 A N -0.270 122.559 122.820 0.015 0.000 2.076 193 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 193 A C 1.799 179.393 177.584 0.017 0.000 1.160 193 A CA 1.811 53.861 52.037 0.023 0.000 0.653 193 A CB -0.406 18.610 19.000 0.025 0.000 0.801 193 A HN 0.542 nan 8.150 nan 0.000 0.455 194 D N -1.145 119.262 120.400 0.012 0.000 2.339 194 D HA 0.208 4.848 4.640 -0.000 0.000 0.217 194 D C 1.174 177.479 176.300 0.008 0.000 1.050 194 D CA 0.445 54.451 54.000 0.010 0.000 0.856 194 D CB 0.434 41.239 40.800 0.008 0.000 0.922 194 D HN 0.479 nan 8.370 nan 0.000 0.518 195 L N -0.727 120.500 121.223 0.007 0.000 2.948 195 L HA 0.336 4.676 4.340 -0.000 0.000 0.259 195 L C 0.292 177.170 176.870 0.013 0.000 1.136 195 L CA 0.222 55.066 54.840 0.007 0.000 0.959 195 L CB 1.318 43.377 42.059 0.000 0.000 1.370 195 L HN -0.207 nan 8.230 nan 0.000 0.552 196 I N -0.238 120.343 120.570 0.019 0.000 2.619 196 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 196 I C 0.176 176.312 176.117 0.031 0.000 1.100 196 I CA -0.687 60.629 61.300 0.028 0.000 1.043 196 I CB 2.363 40.388 38.000 0.040 0.000 1.239 196 I HN -0.021 nan 8.210 nan 0.000 0.420 197 S N 4.067 119.784 115.700 0.028 0.000 2.558 197 S HA 0.143 4.613 4.470 -0.000 0.000 0.288 197 S C 1.276 175.896 174.600 0.034 0.000 1.318 197 S CA 0.040 58.255 58.200 0.026 0.000 1.056 197 S CB 1.419 64.631 63.200 0.021 0.000 0.853 197 S HN 0.793 nan 8.310 nan 0.000 0.505 198 A N 2.041 124.879 122.820 0.030 0.000 1.917 198 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 198 A C 2.159 179.763 177.584 0.033 0.000 1.182 198 A CA 1.831 53.889 52.037 0.034 0.000 0.633 198 A CB -1.130 17.886 19.000 0.025 0.000 0.819 198 A HN 1.032 nan 8.150 nan 0.000 0.448 199 E N -0.744 119.470 120.200 0.024 0.000 2.085 199 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 199 E C 2.229 178.841 176.600 0.021 0.000 0.994 199 E CA 1.575 57.985 56.400 0.018 0.000 0.801 199 E CB -0.084 29.623 29.700 0.012 0.000 0.743 199 E HN 0.425 nan 8.360 nan 0.000 0.453 200 R N 0.713 121.230 120.500 0.029 0.000 2.153 200 R HA 0.034 4.374 4.340 -0.000 0.000 0.218 200 R C 2.121 178.458 176.300 0.061 0.000 1.072 200 R CA 0.901 57.022 56.100 0.034 0.000 0.990 200 R CB -0.433 29.888 30.300 0.035 0.000 0.889 200 R HN 0.295 nan 8.270 nan 0.000 0.452 201 I N 0.189 120.807 120.570 0.080 0.000 2.252 201 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 201 I C 2.147 178.332 176.117 0.113 0.000 1.102 201 I CA 1.314 62.696 61.300 0.137 0.000 1.385 201 I CB -0.421 37.659 38.000 0.133 0.000 1.064 201 I HN 0.260 nan 8.210 nan 0.000 0.414 202 A N 0.582 123.436 122.820 0.055 0.000 1.933 202 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 202 A C 2.174 179.750 177.584 -0.013 0.000 1.175 202 A CA 1.601 53.648 52.037 0.016 0.000 0.628 202 A CB -0.511 18.493 19.000 0.007 0.000 0.814 202 A HN 0.472 nan 8.150 nan 0.000 0.444 203 E N 0.053 120.250 120.200 -0.005 0.000 2.047 203 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 203 E C 1.943 178.510 176.600 -0.055 0.000 0.987 203 E CA 1.155 57.535 56.400 -0.034 0.000 0.799 203 E CB -0.366 29.316 29.700 -0.030 0.000 0.752 203 E HN 0.617 nan 8.360 nan 0.000 0.449 204 L N 0.960 122.185 121.223 0.003 0.000 2.131 204 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 204 L C 2.469 179.281 176.870 -0.096 0.000 1.092 204 L CA 0.693 55.564 54.840 0.052 0.000 0.759 204 L CB -0.436 41.816 42.059 0.321 0.000 0.903 204 L HN 0.048 nan 8.230 nan 0.000 0.435 205 V N -0.309 119.493 119.914 -0.186 0.000 2.667 205 V HA -0.204 3.916 4.120 -0.000 0.000 0.252 205 V C 2.441 178.401 176.094 -0.223 0.000 1.065 205 V CA 1.589 63.650 62.300 -0.398 0.000 1.083 205 V CB -0.299 31.394 31.823 -0.217 0.000 0.692 205 V HN 0.401 nan 8.190 nan 0.000 0.468 206 E N 1.025 121.148 120.200 -0.128 0.000 2.051 206 E HA -0.182 4.168 4.350 -0.000 0.000 0.189 206 E C 2.333 178.884 176.600 -0.082 0.000 0.979 206 E CA 1.375 57.721 56.400 -0.090 0.000 0.803 206 E CB -0.332 29.325 29.700 -0.071 0.000 0.761 206 E HN 0.449 nan 8.360 nan 0.000 0.451 207 R N -0.408 120.024 120.500 -0.114 0.000 2.083 207 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 207 R C 2.084 178.433 176.300 0.082 0.000 1.137 207 R CA 2.135 58.152 56.100 -0.137 0.000 0.951 207 R CB -0.581 29.421 30.300 -0.497 0.000 0.851 207 R HN 0.226 nan 8.270 nan 0.000 0.434 208 T N 0.377 115.030 114.554 0.164 0.000 2.652 208 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 208 T C 1.762 176.498 174.700 0.059 0.000 1.039 208 T CA 1.618 63.826 62.100 0.180 0.000 1.153 208 T CB -0.322 68.460 68.868 -0.143 0.000 0.863 208 T HN 0.340 nan 8.240 nan 0.000 0.428 209 R N 0.758 121.246 120.500 -0.020 0.000 2.113 209 R HA -0.137 4.203 4.340 -0.000 0.000 0.244 209 R C 2.026 178.334 176.300 0.013 0.000 1.142 209 R CA 1.936 58.031 56.100 -0.007 0.000 0.953 209 R CB -0.394 29.885 30.300 -0.035 0.000 0.860 209 R HN 0.543 nan 8.270 nan 0.000 0.438 210 T N -3.650 110.908 114.554 0.007 0.000 3.223 210 T HA 0.221 4.571 4.350 -0.000 0.000 0.259 210 T C 1.464 176.177 174.700 0.021 0.000 1.015 210 T CA 0.105 62.205 62.100 0.001 0.000 0.908 210 T CB 0.995 69.853 68.868 -0.017 0.000 1.054 210 T HN 0.300 nan 8.240 nan 0.000 0.567 211 G N 2.110 110.949 108.800 0.065 0.000 2.513 211 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 211 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 211 G C 1.540 176.476 174.900 0.060 0.000 1.160 211 G CA 0.661 45.832 45.100 0.119 0.000 0.767 211 G HN 0.625 nan 8.290 nan 0.000 0.571 212 G N 1.003 109.796 108.800 -0.011 0.000 2.418 212 G HA2 0.040 4.000 3.960 -0.000 0.000 0.217 212 G HA3 0.040 4.000 3.960 -0.000 0.000 0.217 212 G C 2.070 176.965 174.900 -0.009 0.000 1.158 212 G CA 1.548 46.626 45.100 -0.036 0.000 0.771 212 G HN 0.716 nan 8.290 nan 0.000 0.545 213 A N 0.648 123.458 122.820 -0.017 0.000 1.972 213 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 213 A C 2.138 179.712 177.584 -0.016 0.000 1.169 213 A CA 2.002 54.029 52.037 -0.017 0.000 0.635 213 A CB -0.415 18.570 19.000 -0.024 0.000 0.810 213 A HN 0.524 nan 8.150 nan 0.000 0.446 214 E N -0.252 119.949 120.200 0.002 0.000 2.153 214 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 214 E C 1.687 178.324 176.600 0.062 0.000 0.988 214 E CA 1.210 57.609 56.400 -0.002 0.000 0.811 214 E CB -0.098 29.631 29.700 0.049 0.000 0.746 214 E HN 0.524 nan 8.360 nan 0.000 0.466 215 I N 0.720 121.351 120.570 0.103 0.000 2.277 215 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 215 I C 2.490 178.679 176.117 0.119 0.000 1.094 215 I CA 0.611 62.001 61.300 0.148 0.000 1.393 215 I CB -1.088 36.974 38.000 0.102 0.000 1.078 215 I HN 0.091 nan 8.210 nan 0.000 0.417 216 V N 2.026 121.976 119.914 0.061 0.000 2.287 216 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 216 V C 2.238 178.350 176.094 0.030 0.000 1.053 216 V CA 1.879 64.205 62.300 0.044 0.000 1.027 216 V CB -0.919 30.914 31.823 0.016 0.000 0.646 216 V HN 0.442 nan 8.190 nan 0.000 0.447 217 N N -1.020 117.668 118.700 -0.021 0.000 2.289 217 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 217 N C 1.727 177.201 175.510 -0.061 0.000 1.016 217 N CA 1.173 54.180 53.050 -0.072 0.000 0.872 217 N CB -0.375 38.022 38.487 -0.151 0.000 0.973 217 N HN 0.581 nan 8.380 nan 0.000 0.433 218 H N 0.795 119.880 119.070 0.026 0.000 2.317 218 H HA 0.158 4.714 4.556 -0.000 0.000 0.304 218 H C 2.271 177.622 175.328 0.038 0.000 1.067 218 H CA 0.595 56.661 56.048 0.030 0.000 1.352 218 H CB -0.221 29.561 29.762 0.034 0.000 1.398 218 H HN 0.110 nan 8.280 nan 0.000 0.510 219 L N 0.466 121.803 121.223 0.189 0.000 2.083 219 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 219 L C 1.570 178.495 176.870 0.091 0.000 1.083 219 L CA 1.309 56.230 54.840 0.133 0.000 0.752 219 L CB -0.228 41.914 42.059 0.138 0.000 0.899 219 L HN 0.289 nan 8.230 nan 0.000 0.433 220 K N -1.812 118.631 120.400 0.071 0.000 3.443 220 K HA -0.335 3.985 4.320 -0.000 0.000 0.323 220 K C 1.397 178.017 176.600 0.034 0.000 0.757 220 K CA 2.060 58.372 56.287 0.043 0.000 1.417 220 K CB -1.037 31.488 32.500 0.041 0.000 1.338 220 K HN 0.396 nan 8.250 nan 0.000 0.459 221 Q N -0.046 119.777 119.800 0.039 0.000 2.247 221 Q HA 0.264 4.604 4.340 -0.000 0.000 0.211 221 Q C 0.579 176.591 176.000 0.021 0.000 0.861 221 Q CA 0.347 56.165 55.803 0.025 0.000 0.949 221 Q CB 1.794 30.544 28.738 0.020 0.000 1.115 221 Q HN 0.418 nan 8.270 nan 0.000 0.507 222 G N 0.005 108.828 108.800 0.038 0.000 2.428 222 G HA2 0.346 4.306 3.960 -0.000 0.000 0.304 222 G HA3 0.346 4.306 3.960 -0.000 0.000 0.304 222 G C -1.063 173.878 174.900 0.069 0.000 1.303 222 G CA -0.317 44.806 45.100 0.037 0.000 0.825 222 G HN 0.091 nan 8.290 nan 0.000 0.484 223 S N -0.954 114.797 115.700 0.084 0.000 2.795 223 S HA 0.877 5.347 4.470 -0.000 0.000 0.308 223 S C 0.456 175.172 174.600 0.193 0.000 1.098 223 S CA 0.035 58.297 58.200 0.104 0.000 0.934 223 S CB 1.156 64.392 63.200 0.059 0.000 1.300 223 S HN 2.040 nan 8.310 nan 0.000 0.566 224 A N 0.071 122.973 122.820 0.136 0.000 2.351 224 A HA 0.666 4.986 4.320 -0.000 0.000 0.257 224 A C 0.099 177.788 177.584 0.176 0.000 1.087 224 A CA -0.462 51.633 52.037 0.097 0.000 0.798 224 A CB -0.539 18.475 19.000 0.024 0.000 1.033 224 A HN 1.345 nan 8.150 nan 0.000 0.488 225 F N -3.043 116.850 119.950 -0.096 0.000 2.828 225 F HA 0.218 4.745 4.527 -0.000 0.000 0.368 225 F C 1.206 176.919 175.800 -0.144 0.000 0.877 225 F CA -0.339 57.569 58.000 -0.153 0.000 1.071 225 F CB -0.129 38.727 39.000 -0.240 0.000 1.006 225 F HN 0.478 nan 8.300 nan 0.000 0.598 226 Y N 1.903 121.949 120.300 -0.424 0.000 2.070 226 Y HA -0.176 4.374 4.550 -0.000 0.000 0.279 226 Y C 2.774 178.625 175.900 -0.082 0.000 1.134 226 Y CA 2.038 60.003 58.100 -0.225 0.000 1.113 226 Y CB -0.705 37.564 38.460 -0.319 0.000 0.981 226 Y HN 0.094 nan 8.280 nan 0.000 0.487 227 S N 0.106 115.849 115.700 0.072 0.000 2.370 227 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 227 S C -0.632 173.997 174.600 0.048 0.000 1.033 227 S CA 1.706 59.933 58.200 0.044 0.000 1.011 227 S CB -1.353 61.857 63.200 0.017 0.000 0.852 227 S HN 0.287 nan 8.310 nan 0.000 0.457 228 P HA -0.015 nan 4.420 nan 0.000 0.216 228 P C 1.415 178.757 177.300 0.070 0.000 1.150 228 P CA 1.389 64.527 63.100 0.064 0.000 0.837 228 P CB -0.079 31.664 31.700 0.073 0.000 0.786 229 A N -1.117 121.752 122.820 0.082 0.000 1.897 229 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 229 A C 2.187 179.812 177.584 0.069 0.000 1.181 229 A CA 2.102 54.190 52.037 0.086 0.000 0.620 229 A CB -1.800 17.272 19.000 0.120 0.000 0.821 229 A HN 0.132 nan 8.150 nan 0.000 0.443 230 T N 0.368 114.965 114.554 0.070 0.000 2.746 230 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 230 T C 2.236 176.955 174.700 0.032 0.000 1.039 230 T CA 1.784 63.911 62.100 0.046 0.000 1.142 230 T CB -0.315 68.578 68.868 0.042 0.000 0.866 230 T HN 0.493 nan 8.240 nan 0.000 0.444 231 S N 0.973 116.696 115.700 0.038 0.000 2.368 231 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 231 S C 2.363 176.985 174.600 0.036 0.000 1.029 231 S CA 0.786 59.007 58.200 0.035 0.000 0.988 231 S CB -0.513 62.713 63.200 0.043 0.000 0.838 231 S HN 0.294 nan 8.310 nan 0.000 0.462 232 V N 1.648 121.588 119.914 0.043 0.000 2.343 232 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 232 V C 2.316 178.428 176.094 0.031 0.000 1.051 232 V CA 1.410 63.734 62.300 0.041 0.000 1.036 232 V CB -0.797 31.053 31.823 0.045 0.000 0.654 232 V HN 0.343 nan 8.190 nan 0.000 0.451 233 V N -0.120 119.809 119.914 0.026 0.000 2.427 233 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 233 V C 2.446 178.545 176.094 0.009 0.000 1.051 233 V CA 2.135 64.442 62.300 0.012 0.000 1.048 233 V CB -0.599 31.224 31.823 0.001 0.000 0.666 233 V HN 0.658 nan 8.190 nan 0.000 0.456 234 E N -0.169 120.038 120.200 0.012 0.000 2.130 234 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 234 E C 2.218 178.828 176.600 0.016 0.000 0.998 234 E CA 1.789 58.194 56.400 0.010 0.000 0.806 234 E CB -0.127 29.579 29.700 0.010 0.000 0.738 234 E HN 0.564 nan 8.360 nan 0.000 0.459 235 M N -0.345 119.269 119.600 0.023 0.000 2.132 235 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 235 M C 2.290 178.608 176.300 0.029 0.000 1.065 235 M CA 0.972 56.289 55.300 0.030 0.000 1.122 235 M CB 0.090 32.712 32.600 0.037 0.000 1.365 235 M HN 0.047 nan 8.290 nan 0.000 0.411 236 V N 0.210 120.139 119.914 0.025 0.000 2.358 236 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 236 V C 2.169 178.273 176.094 0.017 0.000 1.047 236 V CA 1.998 64.312 62.300 0.023 0.000 1.035 236 V CB -0.786 31.048 31.823 0.019 0.000 0.658 236 V HN 0.518 nan 8.190 nan 0.000 0.452 237 E N 0.021 120.226 120.200 0.010 0.000 2.085 237 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 237 E C 2.430 179.037 176.600 0.012 0.000 0.994 237 E CA 1.528 57.931 56.400 0.005 0.000 0.801 237 E CB -0.194 29.504 29.700 -0.002 0.000 0.743 237 E HN 0.521 nan 8.360 nan 0.000 0.453 238 S N -0.145 115.566 115.700 0.017 0.000 2.370 238 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 238 S C 1.926 176.542 174.600 0.027 0.000 1.033 238 S CA 1.218 59.431 58.200 0.023 0.000 1.011 238 S CB -0.234 62.983 63.200 0.029 0.000 0.852 238 S HN 0.312 nan 8.310 nan 0.000 0.457 239 I N 0.699 121.286 120.570 0.029 0.000 2.163 239 I HA -0.116 4.054 4.170 -0.000 0.000 0.240 239 I C 2.302 178.435 176.117 0.026 0.000 1.081 239 I CA 0.932 62.251 61.300 0.032 0.000 1.353 239 I CB -0.519 37.502 38.000 0.035 0.000 1.054 239 I HN 0.183 nan 8.210 nan 0.000 0.407 240 V N 1.314 121.241 119.914 0.022 0.000 2.255 240 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 240 V C 2.068 178.171 176.094 0.016 0.000 1.051 240 V CA 1.739 64.050 62.300 0.018 0.000 1.018 240 V CB -0.465 31.366 31.823 0.013 0.000 0.641 240 V HN 0.390 nan 8.190 nan 0.000 0.445 241 L N -0.142 121.090 121.223 0.014 0.000 2.612 241 L HA 0.188 4.528 4.340 -0.000 0.000 0.230 241 L C 0.856 177.735 176.870 0.015 0.000 1.140 241 L CA 0.238 55.086 54.840 0.012 0.000 0.896 241 L CB -0.637 41.427 42.059 0.008 0.000 1.065 241 L HN 0.382 nan 8.230 nan 0.000 0.447 242 D N 1.446 121.858 120.400 0.020 0.000 2.692 242 D HA -0.221 4.419 4.640 -0.000 0.000 0.233 242 D C 1.216 177.529 176.300 0.022 0.000 1.172 242 D CA 0.591 54.605 54.000 0.023 0.000 0.636 242 D CB -0.192 40.621 40.800 0.021 0.000 1.028 242 D HN 0.326 nan 8.370 nan 0.000 0.419 243 R N 0.832 121.345 120.500 0.022 0.000 2.339 243 R HA -0.019 4.321 4.340 -0.000 0.000 0.199 243 R C 0.779 177.095 176.300 0.027 0.000 1.018 243 R CA 0.335 56.447 56.100 0.019 0.000 1.036 243 R CB 0.129 30.438 30.300 0.015 0.000 0.899 243 R HN 0.102 nan 8.270 nan 0.000 0.473 244 K N 1.085 121.508 120.400 0.038 0.000 3.077 244 K HA -0.208 4.112 4.320 -0.000 0.000 0.264 244 K C -0.509 176.127 176.600 0.060 0.000 1.008 244 K CA 0.861 57.181 56.287 0.055 0.000 0.740 244 K CB -1.507 31.023 32.500 0.050 0.000 1.273 244 K HN 0.392 nan 8.250 nan 0.000 0.477 245 R N -0.178 120.351 120.500 0.049 0.000 2.582 245 R HA 0.330 4.670 4.340 -0.000 0.000 0.271 245 R C 0.357 176.691 176.300 0.056 0.000 1.078 245 R CA -0.499 55.623 56.100 0.037 0.000 1.127 245 R CB 0.845 31.159 30.300 0.023 0.000 1.038 245 R HN -0.078 nan 8.270 nan 0.000 0.500 246 V N 5.243 125.167 119.914 0.018 0.000 2.294 246 V HA 0.323 4.443 4.120 -0.000 0.000 0.272 246 V C -0.248 175.843 176.094 -0.006 0.000 1.027 246 V CA -0.324 61.975 62.300 -0.000 0.000 0.823 246 V CB 0.669 32.395 31.823 -0.162 0.000 1.030 246 V HN 0.482 nan 8.190 nan 0.000 0.457 247 L N 3.200 124.445 121.223 0.036 0.000 2.388 247 L HA 0.572 4.912 4.340 -0.000 0.000 0.264 247 L C 0.261 177.156 176.870 0.042 0.000 0.998 247 L CA -0.635 54.222 54.840 0.029 0.000 0.817 247 L CB 2.489 44.567 42.059 0.031 0.000 1.338 247 L HN 0.345 nan 8.230 nan 0.000 0.414 248 T N 1.146 115.718 114.554 0.030 0.000 2.738 248 T HA 0.312 4.662 4.350 -0.000 0.000 0.293 248 T C -0.328 174.383 174.700 0.019 0.000 0.913 248 T CA -0.106 62.009 62.100 0.025 0.000 1.103 248 T CB -0.280 68.598 68.868 0.015 0.000 0.880 248 T HN 0.467 nan 8.240 nan 0.000 0.526 249 C N 2.320 121.634 119.300 0.022 0.000 2.971 249 C HA 0.848 5.308 4.460 -0.000 0.000 0.310 249 C C 0.684 175.689 174.990 0.025 0.000 1.285 249 C CA -1.423 57.611 59.018 0.027 0.000 1.593 249 C CB 1.287 29.055 27.740 0.046 0.000 2.076 249 C HN 0.919 nan 8.230 nan 0.000 0.472 250 A N 1.527 124.377 122.820 0.051 0.000 2.350 250 A HA 0.631 4.951 4.320 -0.000 0.000 0.293 250 A C -0.096 177.614 177.584 0.211 0.000 1.231 250 A CA -0.074 52.025 52.037 0.103 0.000 0.883 250 A CB -0.200 18.865 19.000 0.109 0.000 1.133 250 A HN 1.568 nan 8.150 nan 0.000 0.533 251 V N 0.340 120.304 119.914 0.082 0.000 3.130 251 V HA 0.796 4.916 4.120 -0.000 0.000 0.310 251 V C 0.129 175.811 176.094 -0.687 0.000 1.158 251 V CA -0.546 61.675 62.300 -0.132 0.000 1.029 251 V CB 1.600 33.340 31.823 -0.137 0.000 1.057 251 V HN 0.852 nan 8.190 nan 0.000 0.436 252 S N 2.448 117.348 115.700 -1.333 0.000 2.405 252 S HA 0.510 4.980 4.470 -0.000 0.000 0.291 252 S C -0.072 174.145 174.600 -0.638 0.000 1.137 252 S CA -0.579 56.790 58.200 -1.384 0.000 1.061 252 S CB -1.079 61.103 63.200 -1.697 0.000 1.001 252 S HN 0.640 nan 8.310 nan 0.000 0.507 253 L N 3.851 124.822 121.223 -0.421 0.000 2.476 253 L HA 0.389 4.729 4.340 -0.000 0.000 0.255 253 L C 0.623 177.375 176.870 -0.196 0.000 1.218 253 L CA -0.265 54.437 54.840 -0.230 0.000 0.819 253 L CB 0.321 42.309 42.059 -0.119 0.000 1.119 253 L HN 0.607 nan 8.230 nan 0.000 0.485 254 D N 0.103 120.427 120.400 -0.127 0.000 2.997 254 D HA 0.273 4.913 4.640 -0.000 0.000 0.362 254 D C 0.652 176.913 176.300 -0.064 0.000 1.298 254 D CA 0.686 54.627 54.000 -0.097 0.000 0.756 254 D CB 1.198 41.940 40.800 -0.097 0.000 1.216 254 D HN 0.852 nan 8.370 nan 0.000 0.496 255 G N 1.144 109.915 108.800 -0.048 0.000 2.491 255 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.203 255 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.203 255 G C 0.407 175.292 174.900 -0.025 0.000 1.052 255 G CA -0.472 44.607 45.100 -0.034 0.000 0.675 255 G HN 0.316 nan 8.290 nan 0.000 0.504 256 Q N 0.557 120.339 119.800 -0.030 0.000 2.333 256 Q HA 0.160 4.500 4.340 -0.000 0.000 0.299 256 Q C 0.579 176.638 176.000 0.099 0.000 1.067 256 Q CA 0.881 56.653 55.803 -0.052 0.000 0.943 256 Q CB 0.011 28.730 28.738 -0.031 0.000 1.233 256 Q HN 1.263 nan 8.270 nan 0.000 0.401 257 Y N -0.202 120.080 120.300 -0.030 0.000 4.753 257 Y HA -0.268 4.282 4.550 -0.000 0.000 0.232 257 Y C 1.291 177.176 175.900 -0.024 0.000 1.029 257 Y CA 1.546 59.633 58.100 -0.021 0.000 1.996 257 Y CB -1.990 36.456 38.460 -0.022 0.000 1.602 257 Y HN 1.106 nan 8.280 nan 0.000 0.621 258 G N 0.210 109.049 108.800 0.065 0.000 2.246 258 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.273 258 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.273 258 G C -0.223 174.699 174.900 0.036 0.000 1.055 258 G CA 0.283 45.405 45.100 0.036 0.000 0.851 258 G HN 0.542 nan 8.290 nan 0.000 0.500 259 I N -0.344 120.250 120.570 0.040 0.000 2.533 259 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 259 I C -0.763 175.341 176.117 -0.021 0.000 1.056 259 I CA -0.795 60.511 61.300 0.010 0.000 1.057 259 I CB 2.276 40.282 38.000 0.011 0.000 1.240 259 I HN 0.067 nan 8.210 nan 0.000 0.423 260 D N 2.852 123.231 120.400 -0.035 0.000 2.481 260 D HA 0.604 5.244 4.640 -0.000 0.000 0.244 260 D C 0.761 177.017 176.300 -0.073 0.000 1.057 260 D CA 0.789 54.756 54.000 -0.054 0.000 0.848 260 D CB 2.032 42.812 40.800 -0.032 0.000 1.388 260 D HN 0.736 nan 8.370 nan 0.000 0.475 261 G N 1.946 110.679 108.800 -0.112 0.000 3.246 261 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.227 261 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.227 261 G C 0.832 175.620 174.900 -0.186 0.000 1.291 261 G CA 0.903 45.925 45.100 -0.130 0.000 0.900 261 G HN 0.785 nan 8.290 nan 0.000 0.538 262 T N 1.025 115.509 114.554 -0.117 0.000 2.903 262 T HA 0.427 4.777 4.350 -0.000 0.000 0.314 262 T C 0.123 174.743 174.700 -0.134 0.000 1.078 262 T CA -0.124 61.938 62.100 -0.064 0.000 1.114 262 T CB 0.073 68.920 68.868 -0.034 0.000 0.987 262 T HN 0.364 nan 8.240 nan 0.000 0.548 263 F N 3.305 123.197 119.950 -0.096 0.000 2.420 263 F HA 0.536 5.063 4.527 -0.000 0.000 0.352 263 F C 0.336 176.086 175.800 -0.084 0.000 1.108 263 F CA -0.281 57.665 58.000 -0.090 0.000 1.162 263 F CB 1.200 40.172 39.000 -0.046 0.000 1.118 263 F HN 0.305 nan 8.300 nan 0.000 0.510 264 V N 1.575 121.485 119.914 -0.007 0.000 3.007 264 V HA 0.635 4.755 4.120 -0.000 0.000 0.311 264 V C 0.059 176.114 176.094 -0.065 0.000 1.120 264 V CA -1.272 60.995 62.300 -0.054 0.000 0.980 264 V CB 2.053 33.797 31.823 -0.130 0.000 1.033 264 V HN 0.820 nan 8.190 nan 0.000 0.429 265 G N 1.676 110.422 108.800 -0.090 0.000 2.448 265 G HA2 0.559 4.519 3.960 -0.000 0.000 0.309 265 G HA3 0.559 4.519 3.960 -0.000 0.000 0.309 265 G C -0.423 174.405 174.900 -0.119 0.000 1.027 265 G CA -0.069 44.981 45.100 -0.084 0.000 1.104 265 G HN 0.982 nan 8.290 nan 0.000 0.428 266 V N 0.531 120.391 119.914 -0.090 0.000 3.074 266 V HA 0.784 4.904 4.120 -0.000 0.000 0.314 266 V C -2.838 173.279 176.094 0.039 0.000 1.117 266 V CA -3.298 58.956 62.300 -0.077 0.000 1.014 266 V CB 2.360 34.122 31.823 -0.102 0.000 1.057 266 V HN 0.318 nan 8.190 nan 0.000 0.438 267 P HA 0.376 nan 4.420 nan 0.000 0.271 267 P C -0.592 176.887 177.300 0.298 0.000 1.226 267 P CA 0.204 63.398 63.100 0.156 0.000 0.765 267 P CB 0.802 32.583 31.700 0.134 0.000 0.835 268 V N 0.583 120.649 119.914 0.254 0.000 3.078 268 V HA 0.588 4.708 4.120 -0.000 0.000 0.311 268 V C -0.555 175.736 176.094 0.329 0.000 1.138 268 V CA -1.443 61.028 62.300 0.285 0.000 1.007 268 V CB 2.377 34.266 31.823 0.110 0.000 1.045 268 V HN 0.241 nan 8.190 nan 0.000 0.432 269 K N 2.404 123.018 120.400 0.356 0.000 2.267 269 K HA 0.608 4.928 4.320 -0.000 0.000 0.282 269 K C -1.330 175.361 176.600 0.152 0.000 1.078 269 K CA -0.569 55.898 56.287 0.300 0.000 0.903 269 K CB 1.111 33.809 32.500 0.329 0.000 1.111 269 K HN 0.690 nan 8.250 nan 0.000 0.475 270 L N 4.194 125.486 121.223 0.115 0.000 2.257 270 L HA 0.542 4.882 4.340 -0.000 0.000 0.290 270 L C 0.248 177.155 176.870 0.063 0.000 1.044 270 L CA 0.380 55.267 54.840 0.078 0.000 0.810 270 L CB 1.196 43.294 42.059 0.066 0.000 1.193 270 L HN 0.861 nan 8.230 nan 0.000 0.425 271 G N 2.651 111.484 108.800 0.056 0.000 3.176 271 G HA2 0.346 4.306 3.960 -0.000 0.000 0.272 271 G HA3 0.346 4.306 3.960 -0.000 0.000 0.272 271 G C 0.180 175.104 174.900 0.040 0.000 1.349 271 G CA -0.185 44.943 45.100 0.045 0.000 0.953 271 G HN 0.597 nan 8.290 nan 0.000 0.559 272 K N -0.745 119.676 120.400 0.035 0.000 2.362 272 K HA 0.056 4.375 4.320 -0.000 0.000 0.200 272 K C 0.859 177.481 176.600 0.036 0.000 1.046 272 K CA 1.117 57.424 56.287 0.033 0.000 0.952 272 K CB 0.130 32.646 32.500 0.028 0.000 0.753 272 K HN 0.193 nan 8.250 nan 0.000 0.466 273 N N 0.756 119.478 118.700 0.037 0.000 2.268 273 N HA 0.086 4.826 4.740 -0.000 0.000 0.204 273 N C 0.607 176.144 175.510 0.045 0.000 1.124 273 N CA 0.823 53.897 53.050 0.039 0.000 0.838 273 N CB 1.105 39.613 38.487 0.034 0.000 0.994 273 N HN 0.499 nan 8.380 nan 0.000 0.489 274 G N 0.475 109.303 108.800 0.048 0.000 2.554 274 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.253 274 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.253 274 G C -0.399 174.530 174.900 0.049 0.000 1.172 274 G CA -0.204 44.928 45.100 0.053 0.000 0.950 274 G HN 0.053 nan 8.290 nan 0.000 0.557 275 V N 2.307 122.245 119.914 0.041 0.000 2.403 275 V HA 0.276 4.396 4.120 -0.000 0.000 0.265 275 V C 1.257 177.365 176.094 0.025 0.000 1.034 275 V CA 1.425 63.741 62.300 0.027 0.000 1.036 275 V CB 0.820 32.639 31.823 -0.007 0.000 1.032 275 V HN 0.686 nan 8.190 nan 0.000 0.478 276 E N 2.873 123.100 120.200 0.046 0.000 2.452 276 E HA 0.156 4.506 4.350 -0.000 0.000 0.197 276 E C 0.391 177.041 176.600 0.083 0.000 1.022 276 E CA 0.130 56.561 56.400 0.053 0.000 0.890 276 E CB 0.628 30.363 29.700 0.059 0.000 0.918 276 E HN 0.794 nan 8.360 nan 0.000 0.496 277 H N -0.270 118.743 119.070 -0.095 0.000 3.153 277 H HA 0.245 4.801 4.556 -0.000 0.000 0.323 277 H C -1.589 173.577 175.328 -0.270 0.000 1.096 277 H CA -0.466 55.447 56.048 -0.225 0.000 1.385 277 H CB 1.013 30.563 29.762 -0.354 0.000 2.027 277 H HN -0.080 nan 8.280 nan 0.000 0.499 278 I N 5.201 125.269 120.570 -0.837 0.000 2.336 278 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 278 I C -0.641 175.025 176.117 -0.751 0.000 0.991 278 I CA -0.658 60.329 61.300 -0.522 0.000 1.227 278 I CB 0.802 38.635 38.000 -0.278 0.000 1.366 278 I HN 0.374 nan 8.210 nan 0.000 0.466 279 Y N 4.307 124.501 120.300 -0.177 0.000 2.350 279 Y HA 0.224 4.774 4.550 -0.000 0.000 0.340 279 Y C 0.530 176.458 175.900 0.047 0.000 1.006 279 Y CA -0.544 57.531 58.100 -0.042 0.000 1.166 279 Y CB 0.835 39.340 38.460 0.075 0.000 1.168 279 Y HN 0.497 nan 8.280 nan 0.000 0.502 280 E N 5.899 126.115 120.200 0.027 0.000 2.042 280 E HA 0.305 4.655 4.350 -0.000 0.000 0.260 280 E C -0.387 176.142 176.600 -0.119 0.000 0.975 280 E CA -0.435 55.791 56.400 -0.291 0.000 0.799 280 E CB 0.045 29.483 29.700 -0.437 0.000 1.131 280 E HN 0.706 nan 8.360 nan 0.000 0.423 281 I N 0.064 120.696 120.570 0.105 0.000 3.322 281 I HA 0.282 4.452 4.170 -0.000 0.000 0.296 281 I C -0.203 176.001 176.117 0.144 0.000 1.101 281 I CA -0.880 60.533 61.300 0.189 0.000 1.166 281 I CB 0.671 38.883 38.000 0.353 0.000 1.475 281 I HN 0.169 nan 8.210 nan 0.000 0.665 282 K N 2.937 123.473 120.400 0.226 0.000 2.267 282 K HA 0.558 4.878 4.320 -0.000 0.000 0.282 282 K C -1.108 175.585 176.600 0.155 0.000 1.078 282 K CA -0.235 56.152 56.287 0.166 0.000 0.903 282 K CB 0.917 33.518 32.500 0.168 0.000 1.111 282 K HN 0.442 nan 8.250 nan 0.000 0.475 283 L N 2.585 123.867 121.223 0.098 0.000 2.354 283 L HA 0.311 4.651 4.340 -0.000 0.000 0.269 283 L C -0.179 176.708 176.870 0.028 0.000 1.005 283 L CA -1.241 53.629 54.840 0.050 0.000 0.819 283 L CB 1.832 43.958 42.059 0.111 0.000 1.311 283 L HN 0.649 nan 8.230 nan 0.000 0.423 284 D N 0.227 120.625 120.400 -0.003 0.000 2.344 284 D HA -0.014 4.626 4.640 -0.000 0.000 0.244 284 D C 0.762 177.069 176.300 0.011 0.000 1.134 284 D CA -0.518 53.483 54.000 0.002 0.000 0.930 284 D CB 0.732 41.525 40.800 -0.011 0.000 1.175 284 D HN 0.467 nan 8.370 nan 0.000 0.437 285 Q N 1.012 120.819 119.800 0.011 0.000 2.118 285 Q HA -0.295 4.045 4.340 -0.000 0.000 0.211 285 Q C 1.752 177.759 176.000 0.011 0.000 0.998 285 Q CA 2.753 58.564 55.803 0.013 0.000 0.872 285 Q CB -0.469 28.274 28.738 0.008 0.000 0.925 285 Q HN 0.703 nan 8.270 nan 0.000 0.414 286 S N 0.536 116.238 115.700 0.004 0.000 2.370 286 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 286 S C 1.487 176.087 174.600 0.001 0.000 1.033 286 S CA 1.444 59.645 58.200 0.001 0.000 1.011 286 S CB -0.328 62.870 63.200 -0.004 0.000 0.852 286 S HN 0.361 nan 8.310 nan 0.000 0.457 287 D N 1.683 122.084 120.400 0.002 0.000 2.149 287 D HA 0.095 4.735 4.640 -0.000 0.000 0.201 287 D C 1.993 178.304 176.300 0.019 0.000 0.972 287 D CA 0.683 54.684 54.000 0.002 0.000 0.835 287 D CB -0.360 40.437 40.800 -0.005 0.000 0.966 287 D HN 0.340 nan 8.370 nan 0.000 0.476 288 L N 0.707 121.955 121.223 0.042 0.000 2.131 288 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 288 L C 2.109 179.001 176.870 0.037 0.000 1.092 288 L CA 0.929 55.809 54.840 0.067 0.000 0.759 288 L CB -0.173 41.932 42.059 0.076 0.000 0.903 288 L HN -0.066 nan 8.230 nan 0.000 0.435 289 D N 0.036 120.448 120.400 0.021 0.000 2.084 289 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 289 D C 2.275 178.577 176.300 0.004 0.000 0.990 289 D CA 1.292 55.299 54.000 0.012 0.000 0.826 289 D CB 0.023 40.827 40.800 0.007 0.000 0.971 289 D HN 0.146 nan 8.370 nan 0.000 0.453 290 L N -0.183 121.039 121.223 -0.002 0.000 1.989 290 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 290 L C 2.592 179.453 176.870 -0.015 0.000 1.071 290 L CA 0.675 55.510 54.840 -0.009 0.000 0.749 290 L CB -0.841 41.210 42.059 -0.014 0.000 0.890 290 L HN 0.176 nan 8.230 nan 0.000 0.431 291 L N 0.079 121.289 121.223 -0.022 0.000 2.051 291 L HA -0.282 4.058 4.340 -0.000 0.000 0.214 291 L C 2.689 179.542 176.870 -0.029 0.000 1.076 291 L CA 1.900 56.714 54.840 -0.043 0.000 0.758 291 L CB -0.524 41.497 42.059 -0.064 0.000 0.890 291 L HN 0.303 nan 8.230 nan 0.000 0.433 292 Q N -1.451 118.345 119.800 -0.005 0.000 2.187 292 Q HA -0.150 4.190 4.340 -0.000 0.000 0.199 292 Q C 2.165 178.162 176.000 -0.005 0.000 0.957 292 Q CA 1.045 56.848 55.803 0.001 0.000 0.857 292 Q CB -0.043 28.704 28.738 0.014 0.000 0.929 292 Q HN 0.508 nan 8.270 nan 0.000 0.453 293 K N 0.494 120.891 120.400 -0.005 0.000 2.001 293 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 293 K C 2.370 178.965 176.600 -0.007 0.000 1.048 293 K CA 1.448 57.733 56.287 -0.005 0.000 0.932 293 K CB -0.067 32.430 32.500 -0.004 0.000 0.715 293 K HN 0.010 nan 8.250 nan 0.000 0.437 294 S N 1.329 117.022 115.700 -0.011 0.000 2.368 294 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 294 S C 2.213 176.805 174.600 -0.012 0.000 1.044 294 S CA 1.563 59.756 58.200 -0.012 0.000 1.062 294 S CB -0.515 62.672 63.200 -0.021 0.000 0.931 294 S HN 0.475 nan 8.310 nan 0.000 0.440 295 A N 1.356 124.165 122.820 -0.018 0.000 1.958 295 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 295 A C 2.077 179.652 177.584 -0.014 0.000 1.178 295 A CA 1.972 53.998 52.037 -0.018 0.000 0.642 295 A CB -0.527 18.459 19.000 -0.024 0.000 0.816 295 A HN 0.468 nan 8.150 nan 0.000 0.453 296 K N -0.687 119.706 120.400 -0.011 0.000 2.103 296 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 296 K C 1.821 178.416 176.600 -0.008 0.000 1.052 296 K CA 0.988 57.269 56.287 -0.009 0.000 0.945 296 K CB -0.182 32.314 32.500 -0.006 0.000 0.722 296 K HN 0.402 nan 8.250 nan 0.000 0.443 297 I N 1.232 121.799 120.570 -0.005 0.000 2.127 297 I HA -0.245 3.925 4.170 -0.000 0.000 0.241 297 I C 2.389 178.505 176.117 -0.002 0.000 1.075 297 I CA 1.147 62.446 61.300 -0.002 0.000 1.334 297 I CB -1.149 36.851 38.000 0.001 0.000 1.040 297 I HN -0.031 nan 8.210 nan 0.000 0.405 298 V N 0.946 120.859 119.914 -0.002 0.000 2.343 298 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 298 V C 2.367 178.451 176.094 -0.018 0.000 1.051 298 V CA 2.050 64.350 62.300 -0.000 0.000 1.036 298 V CB -0.649 31.180 31.823 0.010 0.000 0.654 298 V HN 0.417 nan 8.190 nan 0.000 0.451 299 D N -0.696 119.688 120.400 -0.026 0.000 2.263 299 D HA -0.172 4.468 4.640 -0.000 0.000 0.208 299 D C 2.091 178.368 176.300 -0.038 0.000 0.971 299 D CA 1.041 55.013 54.000 -0.048 0.000 0.867 299 D CB 0.309 41.088 40.800 -0.035 0.000 0.929 299 D HN 0.529 nan 8.370 nan 0.000 0.492 300 E N 0.501 120.690 120.200 -0.019 0.000 2.006 300 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 300 E C 1.760 178.357 176.600 -0.004 0.000 0.993 300 E CA 1.262 57.657 56.400 -0.008 0.000 0.808 300 E CB -0.092 29.607 29.700 -0.002 0.000 0.764 300 E HN 0.207 nan 8.360 nan 0.000 0.449 301 N N -0.220 118.481 118.700 0.001 0.000 2.036 301 N HA -0.215 4.525 4.740 -0.000 0.000 0.195 301 N C 1.923 177.445 175.510 0.020 0.000 1.037 301 N CA 1.710 54.767 53.050 0.013 0.000 0.855 301 N CB -0.831 37.667 38.487 0.018 0.000 1.033 301 N HN 0.223 nan 8.380 nan 0.000 0.423 302 C N 1.024 120.323 119.300 -0.001 0.000 2.391 302 C HA -0.157 4.303 4.460 -0.000 0.000 0.276 302 C C 2.381 177.393 174.990 0.036 0.000 1.217 302 C CA 0.787 59.804 59.018 -0.001 0.000 1.766 302 C CB -0.886 26.687 27.740 -0.279 0.000 2.046 302 C HN 0.498 nan 8.230 nan 0.000 0.475 303 K N -0.194 120.208 120.400 0.003 0.000 2.103 303 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 303 K C 2.105 178.729 176.600 0.039 0.000 1.052 303 K CA 0.870 57.176 56.287 0.032 0.000 0.945 303 K CB -0.347 32.162 32.500 0.015 0.000 0.722 303 K HN 0.430 nan 8.250 nan 0.000 0.443 304 M N 1.481 121.098 119.600 0.029 0.000 2.539 304 M HA -0.048 4.432 4.480 -0.000 0.000 0.261 304 M C 0.244 176.565 176.300 0.035 0.000 1.069 304 M CA 1.250 56.566 55.300 0.027 0.000 1.081 304 M CB -0.250 32.362 32.600 0.020 0.000 1.412 304 M HN 0.037 nan 8.290 nan 0.000 0.482 305 L N 0.000 121.254 121.223 0.052 0.000 2.949 305 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 305 L CA 0.000 54.875 54.840 0.058 0.000 0.813 305 L CB 0.000 42.105 42.059 0.077 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502