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 1st3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GQSVPWGISR VQAPAAHNRG LTGSGVKVAV LDTGISTHPD LNIRGGASFV DATA SEQUENCE PGEPSTQDGN GHGTHVAGTI AALNNSIGVL GVAPSAELYA VKVLGADGRG DATA SEQUENCE AISSIAQGLE WAGNNGMHVA NLSLGSPSPS ATLEQAVNSA TSRGVLVVAA DATA SEQUENCE SGNSGASSIS YPARYANAMA VGATDQNNNR ASFSQYGAGL DIVAPGVNVQ DATA SEQUENCE STYPGSTYAS LNGTSMATPH VAGAAALVKQ KNPSWSNVQI RNHLKNTATS DATA SEQUENCE LGSTNLYGSG LVNAEAATR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.876 174.900 -0.039 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 Q N 0.333 120.111 119.800 -0.036 0.000 2.274 2 Q HA 0.700 5.039 4.340 -0.002 0.000 0.260 2 Q C -0.554 175.415 176.000 -0.052 0.000 0.974 2 Q CA -0.600 55.170 55.803 -0.055 0.000 0.876 2 Q CB 1.411 30.129 28.738 -0.033 0.000 1.297 2 Q HN 0.457 nan 8.270 nan 0.000 0.446 3 S N 2.032 117.685 115.700 -0.079 0.000 2.489 3 S HA 0.430 4.899 4.470 -0.002 0.000 0.291 3 S C -0.771 173.808 174.600 -0.035 0.000 1.151 3 S CA -0.734 57.433 58.200 -0.055 0.000 1.082 3 S CB 1.638 64.791 63.200 -0.078 0.000 1.019 3 S HN 0.501 nan 8.310 nan 0.000 0.492 4 V N 4.805 124.718 119.914 -0.002 0.000 2.318 4 V HA 0.280 4.399 4.120 -0.002 0.000 0.271 4 V C -2.172 173.940 176.094 0.029 0.000 1.030 4 V CA -1.863 60.444 62.300 0.012 0.000 0.844 4 V CB 0.316 32.154 31.823 0.026 0.000 1.015 4 V HN 0.671 nan 8.190 nan 0.000 0.460 5 P HA -0.041 nan 4.420 nan 0.000 0.266 5 P C 1.055 178.386 177.300 0.052 0.000 1.193 5 P CA -0.178 62.943 63.100 0.035 0.000 0.770 5 P CB 0.409 32.094 31.700 -0.024 0.000 0.836 6 W N 2.665 123.991 121.300 0.043 0.000 2.325 6 W HA -0.156 4.503 4.660 -0.002 0.000 0.299 6 W C 1.233 177.777 176.519 0.041 0.000 1.215 6 W CA 1.506 58.871 57.345 0.033 0.000 1.244 6 W CB -2.007 27.467 29.460 0.024 0.000 1.140 6 W HN 0.413 nan 8.180 nan 0.000 0.523 7 G N 1.986 110.275 108.800 -0.851 0.000 2.408 7 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.217 7 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.217 7 G C 1.495 176.247 174.900 -0.246 0.000 1.150 7 G CA 1.413 45.976 45.100 -0.895 0.000 0.776 7 G HN 0.146 nan 8.290 nan 0.000 0.542 8 I N 1.575 122.102 120.570 -0.072 0.000 2.252 8 I HA -0.084 4.085 4.170 -0.002 0.000 0.245 8 I C 2.806 178.913 176.117 -0.016 0.000 1.102 8 I CA 1.085 62.388 61.300 0.005 0.000 1.385 8 I CB -1.164 36.836 38.000 -0.000 0.000 1.064 8 I HN 0.091 nan 8.210 nan 0.000 0.414 9 S N 0.483 116.182 115.700 -0.002 0.000 2.383 9 S HA -0.156 4.313 4.470 -0.002 0.000 0.227 9 S C 2.075 176.687 174.600 0.018 0.000 1.026 9 S CA 0.955 59.165 58.200 0.017 0.000 0.981 9 S CB -0.159 63.078 63.200 0.062 0.000 0.818 9 S HN 0.267 nan 8.310 nan 0.000 0.472 10 R N 2.022 122.536 120.500 0.024 0.000 2.081 10 R HA -0.057 4.282 4.340 -0.002 0.000 0.235 10 R C 1.935 178.219 176.300 -0.026 0.000 1.131 10 R CA 1.683 57.803 56.100 0.033 0.000 0.960 10 R CB -0.922 29.408 30.300 0.049 0.000 0.856 10 R HN 0.419 nan 8.270 nan 0.000 0.436 11 V N -1.313 118.565 119.914 -0.059 0.000 3.573 11 V HA 0.117 4.235 4.120 -0.002 0.000 0.270 11 V C 0.180 176.255 176.094 -0.032 0.000 1.221 11 V CA 0.664 62.939 62.300 -0.041 0.000 1.163 11 V CB -0.788 31.024 31.823 -0.017 0.000 0.847 11 V HN 0.481 nan 8.190 nan 0.000 0.468 12 Q N -0.833 118.943 119.800 -0.039 0.000 2.494 12 Q HA -0.295 4.043 4.340 -0.002 0.000 0.272 12 Q C 1.396 177.332 176.000 -0.107 0.000 1.145 12 Q CA 0.626 56.394 55.803 -0.058 0.000 0.943 12 Q CB -1.930 26.783 28.738 -0.042 0.000 1.338 12 Q HN 0.926 nan 8.270 nan 0.000 0.492 13 A N -0.054 122.685 122.820 -0.134 0.000 1.930 13 A HA -0.058 4.260 4.320 -0.002 0.000 0.217 13 A C -0.578 176.635 177.584 -0.620 0.000 1.175 13 A CA 1.525 53.403 52.037 -0.265 0.000 0.627 13 A CB -0.667 18.235 19.000 -0.163 0.000 0.815 13 A HN 0.356 nan 8.150 nan 0.000 0.443 14 P HA -0.117 nan 4.420 nan 0.000 0.218 14 P C 1.673 178.824 177.300 -0.248 0.000 1.148 14 P CA 1.727 64.588 63.100 -0.398 0.000 0.822 14 P CB -0.056 31.564 31.700 -0.134 0.000 0.784 15 A N -0.054 122.666 122.820 -0.167 0.000 1.972 15 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 15 A C 2.266 179.803 177.584 -0.079 0.000 1.169 15 A CA 2.023 54.007 52.037 -0.089 0.000 0.635 15 A CB -1.502 17.461 19.000 -0.062 0.000 0.810 15 A HN 0.211 nan 8.150 nan 0.000 0.446 16 A N -1.070 121.677 122.820 -0.121 0.000 1.897 16 A HA -0.078 4.240 4.320 -0.002 0.000 0.215 16 A C 1.966 179.570 177.584 0.034 0.000 1.181 16 A CA 1.462 53.473 52.037 -0.045 0.000 0.620 16 A CB -0.768 18.212 19.000 -0.032 0.000 0.821 16 A HN 0.595 nan 8.150 nan 0.000 0.443 17 H N 0.112 119.177 119.070 -0.007 0.000 2.423 17 H HA -0.038 4.516 4.556 -0.002 0.000 0.297 17 H C 1.672 176.995 175.328 -0.009 0.000 1.075 17 H CA 1.189 57.231 56.048 -0.009 0.000 1.342 17 H CB -0.667 29.090 29.762 -0.009 0.000 1.395 17 H HN 0.640 nan 8.280 nan 0.000 0.530 18 N N 0.644 119.391 118.700 0.077 0.000 2.381 18 N HA -0.058 4.681 4.740 -0.002 0.000 0.182 18 N C 1.368 176.894 175.510 0.028 0.000 1.025 18 N CA 0.153 53.228 53.050 0.041 0.000 0.888 18 N CB 0.112 38.607 38.487 0.013 0.000 0.965 18 N HN 0.245 nan 8.380 nan 0.000 0.438 19 R N -0.022 120.493 120.500 0.025 0.000 2.313 19 R HA 0.090 4.429 4.340 -0.002 0.000 0.199 19 R C 0.867 177.177 176.300 0.017 0.000 0.958 19 R CA 0.435 56.543 56.100 0.014 0.000 1.047 19 R CB 0.347 30.650 30.300 0.005 0.000 0.955 19 R HN 0.192 nan 8.270 nan 0.000 0.481 20 G N 0.973 109.792 108.800 0.032 0.000 2.141 20 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.242 20 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.242 20 G C -0.096 174.814 174.900 0.017 0.000 0.982 20 G CA -0.373 44.739 45.100 0.020 0.000 0.662 20 G HN 0.178 nan 8.290 nan 0.000 0.527 21 L N 1.400 122.649 121.223 0.043 0.000 2.276 21 L HA 0.611 4.949 4.340 -0.002 0.000 0.286 21 L C 1.307 178.229 176.870 0.087 0.000 1.024 21 L CA 0.105 54.968 54.840 0.037 0.000 0.826 21 L CB 1.747 43.822 42.059 0.026 0.000 1.211 21 L HN 0.309 nan 8.230 nan 0.000 0.422 22 T N -2.814 111.750 114.554 0.017 0.000 3.058 22 T HA 0.288 4.637 4.350 -0.002 0.000 0.278 22 T C 1.124 175.805 174.700 -0.032 0.000 0.974 22 T CA 0.367 62.441 62.100 -0.043 0.000 0.893 22 T CB 0.886 69.691 68.868 -0.106 0.000 1.138 22 T HN 0.775 nan 8.240 nan 0.000 0.529 23 G N 1.300 110.093 108.800 -0.011 0.000 2.176 23 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.232 23 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.232 23 G C 0.186 175.081 174.900 -0.008 0.000 0.986 23 G CA 0.096 45.192 45.100 -0.007 0.000 0.643 23 G HN 0.874 nan 8.290 nan 0.000 0.522 24 S N 0.233 115.923 115.700 -0.018 0.000 2.558 24 S HA 0.436 4.905 4.470 -0.002 0.000 0.293 24 S C 1.885 176.481 174.600 -0.007 0.000 1.292 24 S CA 1.863 60.058 58.200 -0.010 0.000 1.063 24 S CB 0.243 63.433 63.200 -0.017 0.000 0.831 24 S HN 2.223 nan 8.310 nan 0.000 0.499 25 G N 2.745 111.557 108.800 0.021 0.000 2.175 25 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.265 25 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.265 25 G C 0.066 174.999 174.900 0.055 0.000 0.979 25 G CA 0.334 45.457 45.100 0.039 0.000 0.663 25 G HN 1.016 nan 8.290 nan 0.000 0.533 26 V N 1.149 121.093 119.914 0.051 0.000 2.370 26 V HA 0.406 4.525 4.120 -0.002 0.000 0.279 26 V C 0.518 176.769 176.094 0.261 0.000 1.029 26 V CA -0.725 61.626 62.300 0.086 0.000 0.870 26 V CB 1.614 33.431 31.823 -0.011 0.000 0.984 26 V HN 0.281 nan 8.190 nan 0.000 0.451 27 K N 3.870 124.552 120.400 0.471 0.000 2.258 27 K HA 0.622 4.940 4.320 -0.002 0.000 0.284 27 K C -1.042 175.712 176.600 0.257 0.000 1.051 27 K CA -0.426 56.050 56.287 0.315 0.000 0.923 27 K CB 1.764 34.308 32.500 0.072 0.000 1.046 27 K HN 0.444 nan 8.250 nan 0.000 0.474 28 V N 2.255 122.341 119.914 0.288 0.000 2.483 28 V HA 0.420 4.539 4.120 -0.002 0.000 0.297 28 V C -0.447 175.818 176.094 0.287 0.000 1.027 28 V CA -0.990 61.446 62.300 0.226 0.000 0.855 28 V CB 1.582 33.502 31.823 0.162 0.000 0.995 28 V HN 0.880 nan 8.190 nan 0.000 0.424 29 A N 4.558 127.525 122.820 0.244 0.000 2.292 29 A HA 0.805 5.123 4.320 -0.002 0.000 0.319 29 A C -0.596 177.097 177.584 0.182 0.000 1.206 29 A CA -0.497 51.708 52.037 0.280 0.000 0.835 29 A CB 1.291 20.477 19.000 0.310 0.000 1.164 29 A HN 0.689 nan 8.150 nan 0.000 0.505 30 V N 4.213 124.213 119.914 0.143 0.000 2.311 30 V HA 0.217 4.336 4.120 -0.002 0.000 0.275 30 V C -0.673 175.472 176.094 0.085 0.000 1.022 30 V CA -0.193 62.164 62.300 0.095 0.000 0.830 30 V CB 0.760 32.618 31.823 0.059 0.000 1.012 30 V HN 0.710 nan 8.190 nan 0.000 0.452 31 L N 5.892 127.172 121.223 0.095 0.000 2.282 31 L HA 0.563 4.902 4.340 -0.002 0.000 0.287 31 L C 0.233 177.156 176.870 0.088 0.000 1.075 31 L CA 0.939 55.833 54.840 0.089 0.000 0.839 31 L CB 0.214 42.332 42.059 0.099 0.000 1.219 31 L HN 0.691 nan 8.230 nan 0.000 0.434 32 D N -0.340 120.105 120.400 0.076 0.000 3.948 32 D HA 0.095 4.733 4.640 -0.002 0.000 0.338 32 D C 0.653 176.990 176.300 0.061 0.000 1.541 32 D CA 0.432 54.490 54.000 0.096 0.000 0.973 32 D CB 1.269 42.146 40.800 0.128 0.000 1.449 32 D HN 0.292 nan 8.370 nan 0.000 0.624 33 T N -0.914 113.680 114.554 0.066 0.000 3.148 33 T HA 0.485 4.834 4.350 -0.002 0.000 0.253 33 T C 1.018 175.713 174.700 -0.008 0.000 1.134 33 T CA 1.052 63.164 62.100 0.021 0.000 1.051 33 T CB -0.083 68.800 68.868 0.025 0.000 0.959 33 T HN 0.826 nan 8.240 nan 0.000 0.525 34 G N 0.749 109.543 108.800 -0.010 0.000 2.422 34 G HA2 0.156 4.115 3.960 -0.002 0.000 0.607 34 G HA3 0.156 4.115 3.960 -0.002 0.000 0.607 34 G C -1.447 173.432 174.900 -0.036 0.000 1.270 34 G CA -0.705 44.372 45.100 -0.038 0.000 0.992 34 G HN 0.537 nan 8.290 nan 0.000 0.499 35 I N 0.558 121.098 120.570 -0.050 0.000 2.512 35 I HA 0.410 4.579 4.170 -0.002 0.000 0.287 35 I C 0.231 176.316 176.117 -0.053 0.000 1.069 35 I CA -0.701 60.568 61.300 -0.052 0.000 1.056 35 I CB 2.163 40.133 38.000 -0.049 0.000 1.229 35 I HN 0.453 nan 8.210 nan 0.000 0.429 36 S N 3.230 118.897 115.700 -0.054 0.000 2.545 36 S HA 0.224 4.693 4.470 -0.002 0.000 0.275 36 S C 0.255 174.851 174.600 -0.006 0.000 1.299 36 S CA -0.393 57.782 58.200 -0.040 0.000 1.048 36 S CB 0.900 64.069 63.200 -0.051 0.000 0.938 36 S HN 0.580 nan 8.310 nan 0.000 0.496 37 T N 3.566 118.112 114.554 -0.013 0.000 2.891 37 T HA 0.024 4.373 4.350 -0.002 0.000 0.296 37 T C -0.128 174.597 174.700 0.041 0.000 1.025 37 T CA 0.922 63.023 62.100 0.002 0.000 1.149 37 T CB -0.279 68.576 68.868 -0.022 0.000 1.007 37 T HN 0.712 nan 8.240 nan 0.000 0.528 38 H N 2.941 121.981 119.070 -0.050 0.000 3.038 38 H HA 0.327 4.882 4.556 -0.001 0.000 0.362 38 H C -2.051 173.262 175.328 -0.025 0.000 1.167 38 H CA -1.719 54.298 56.048 -0.050 0.000 1.197 38 H CB 1.913 31.636 29.762 -0.064 0.000 1.840 38 H HN 0.262 nan 8.280 nan 0.000 0.540 39 P HA -0.082 nan 4.420 nan 0.000 0.225 39 P C 0.264 177.677 177.300 0.188 0.000 1.148 39 P CA 1.109 64.242 63.100 0.055 0.000 0.779 39 P CB 0.447 32.139 31.700 -0.013 0.000 0.780 40 D N -0.851 119.802 120.400 0.421 0.000 2.501 40 D HA 0.252 4.891 4.640 -0.002 0.000 0.226 40 D C -0.055 176.304 176.300 0.099 0.000 1.198 40 D CA -0.022 54.119 54.000 0.235 0.000 0.830 40 D CB -0.133 40.836 40.800 0.281 0.000 1.014 40 D HN 0.097 nan 8.370 nan 0.000 0.496 41 L N 0.269 121.548 121.223 0.095 0.000 2.388 41 L HA 0.455 4.794 4.340 -0.002 0.000 0.264 41 L C -0.299 176.574 176.870 0.005 0.000 0.998 41 L CA -0.895 53.953 54.840 0.013 0.000 0.817 41 L CB 2.501 44.550 42.059 -0.017 0.000 1.338 41 L HN -0.190 nan 8.230 nan 0.000 0.414 42 N N 2.666 121.351 118.700 -0.025 0.000 2.569 42 N HA 0.489 5.228 4.740 -0.002 0.000 0.254 42 N C -1.327 174.138 175.510 -0.074 0.000 1.004 42 N CA -0.487 52.540 53.050 -0.038 0.000 0.904 42 N CB 0.938 39.404 38.487 -0.036 0.000 1.165 42 N HN 0.485 nan 8.380 nan 0.000 0.513 43 I N 3.377 123.897 120.570 -0.083 0.000 2.342 43 I HA 0.259 4.428 4.170 -0.002 0.000 0.291 43 I C 1.309 177.316 176.117 -0.182 0.000 1.010 43 I CA -0.745 60.475 61.300 -0.134 0.000 1.308 43 I CB 1.354 39.295 38.000 -0.097 0.000 1.400 43 I HN 0.410 nan 8.210 nan 0.000 0.488 44 R N 4.345 124.639 120.500 -0.343 0.000 2.280 44 R HA 0.412 4.751 4.340 -0.002 0.000 0.195 44 R C 0.617 176.758 176.300 -0.265 0.000 0.935 44 R CA -0.042 55.851 56.100 -0.345 0.000 1.033 44 R CB 0.179 30.173 30.300 -0.510 0.000 0.964 44 R HN 0.919 nan 8.270 nan 0.000 0.489 45 G N -1.356 107.284 108.800 -0.266 0.000 2.345 45 G HA2 0.372 4.331 3.960 -0.002 0.000 0.285 45 G HA3 0.372 4.331 3.960 -0.002 0.000 0.285 45 G C -0.860 174.088 174.900 0.080 0.000 1.297 45 G CA -0.262 44.843 45.100 0.008 0.000 0.875 45 G HN 0.414 nan 8.290 nan 0.000 0.506 46 G N -1.882 107.035 108.800 0.194 0.000 2.345 46 G HA2 0.766 4.725 3.960 -0.002 0.000 0.285 46 G HA3 0.766 4.725 3.960 -0.002 0.000 0.285 46 G C -0.868 173.850 174.900 -0.303 0.000 1.297 46 G CA 1.106 46.159 45.100 -0.078 0.000 0.875 46 G HN 2.557 nan 8.290 nan 0.000 0.506 47 A N -1.197 121.254 122.820 -0.614 0.000 2.604 47 A HA 0.935 5.254 4.320 -0.002 0.000 0.295 47 A C -0.577 176.577 177.584 -0.717 0.000 1.067 47 A CA 0.481 52.086 52.037 -0.719 0.000 0.683 47 A CB 1.480 19.791 19.000 -1.148 0.000 1.281 47 A HN 2.121 nan 8.150 nan 0.000 0.407 48 S N -0.030 115.227 115.700 -0.738 0.000 2.473 48 S HA 0.730 5.199 4.470 -0.002 0.000 0.307 48 S C -1.013 173.071 174.600 -0.859 0.000 1.094 48 S CA -0.355 57.494 58.200 -0.585 0.000 1.070 48 S CB 0.255 63.271 63.200 -0.307 0.000 1.019 48 S HN 0.627 nan 8.310 nan 0.000 0.480 49 F N 3.173 123.066 119.950 -0.094 0.000 2.668 49 F HA 0.377 4.903 4.527 -0.001 0.000 0.301 49 F C 0.100 175.878 175.800 -0.036 0.000 1.106 49 F CA -0.285 57.682 58.000 -0.055 0.000 1.289 49 F CB 0.843 39.815 39.000 -0.046 0.000 1.006 49 F HN 0.289 nan 8.300 nan 0.000 0.535 50 V N 2.629 122.550 119.914 0.012 0.000 2.350 50 V HA 0.182 4.301 4.120 -0.002 0.000 0.276 50 V C -1.371 174.717 176.094 -0.009 0.000 1.028 50 V CA -1.352 60.957 62.300 0.014 0.000 0.860 50 V CB 1.592 33.410 31.823 -0.007 0.000 0.990 50 V HN -0.017 nan 8.190 nan 0.000 0.453 51 P HA -0.103 nan 4.420 nan 0.000 0.215 51 P C 1.548 178.839 177.300 -0.015 0.000 1.157 51 P CA 1.365 64.464 63.100 -0.002 0.000 0.868 51 P CB 0.224 31.930 31.700 0.010 0.000 0.788 52 G N -0.994 107.798 108.800 -0.013 0.000 2.848 52 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.208 52 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.208 52 G C 0.347 175.231 174.900 -0.027 0.000 1.152 52 G CA 0.145 45.234 45.100 -0.018 0.000 0.789 52 G HN 0.310 nan 8.290 nan 0.000 0.531 53 E N 0.386 120.564 120.200 -0.037 0.000 2.873 53 E HA 0.129 4.478 4.350 -0.002 0.000 0.232 53 E C -1.833 174.725 176.600 -0.070 0.000 1.123 53 E CA -1.592 54.779 56.400 -0.048 0.000 0.809 53 E CB 1.945 31.617 29.700 -0.046 0.000 1.366 53 E HN 0.120 nan 8.360 nan 0.000 0.400 54 P HA -0.115 nan 4.420 nan 0.000 0.226 54 P C 0.670 177.908 177.300 -0.104 0.000 1.153 54 P CA 0.609 63.655 63.100 -0.091 0.000 0.777 54 P CB 0.487 32.146 31.700 -0.067 0.000 0.794 55 S N 0.037 115.685 115.700 -0.087 0.000 2.632 55 S HA 0.253 4.722 4.470 -0.002 0.000 0.271 55 S C 1.306 175.844 174.600 -0.103 0.000 1.260 55 S CA -0.085 58.064 58.200 -0.086 0.000 1.010 55 S CB 0.412 63.573 63.200 -0.065 0.000 0.965 55 S HN 0.169 nan 8.310 nan 0.000 0.534 56 T N 0.810 115.302 114.554 -0.104 0.000 3.107 56 T HA 0.218 4.567 4.350 -0.002 0.000 0.249 56 T C 0.450 175.101 174.700 -0.081 0.000 1.096 56 T CA -0.210 61.825 62.100 -0.109 0.000 1.012 56 T CB -0.037 68.758 68.868 -0.121 0.000 0.977 56 T HN 0.463 nan 8.240 nan 0.000 0.527 57 Q N 2.289 122.047 119.800 -0.070 0.000 2.394 57 Q HA 0.238 4.577 4.340 -0.002 0.000 0.248 57 Q C -0.564 175.399 176.000 -0.062 0.000 0.992 57 Q CA 0.053 55.819 55.803 -0.062 0.000 0.888 57 Q CB 0.765 29.470 28.738 -0.055 0.000 1.257 57 Q HN 0.348 nan 8.270 nan 0.000 0.462 58 D N -0.036 120.324 120.400 -0.067 0.000 2.359 58 D HA 0.251 4.890 4.640 -0.002 0.000 0.230 58 D C 0.686 176.938 176.300 -0.080 0.000 1.118 58 D CA -0.231 53.725 54.000 -0.073 0.000 0.844 58 D CB 0.800 41.547 40.800 -0.088 0.000 1.059 58 D HN 0.627 nan 8.370 nan 0.000 0.493 59 G N 3.613 112.375 108.800 -0.063 0.000 2.920 59 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.208 59 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.208 59 G C 1.073 175.938 174.900 -0.057 0.000 1.159 59 G CA -0.123 44.943 45.100 -0.056 0.000 0.784 59 G HN 0.532 nan 8.290 nan 0.000 0.535 60 N N -0.467 118.191 118.700 -0.070 0.000 2.684 60 N HA 0.164 4.903 4.740 -0.002 0.000 0.220 60 N C 1.685 177.127 175.510 -0.114 0.000 1.037 60 N CA 1.519 54.536 53.050 -0.054 0.000 0.975 60 N CB 0.620 39.093 38.487 -0.022 0.000 1.426 60 N HN 0.272 nan 8.380 nan 0.000 0.450 61 G N 0.341 109.020 108.800 -0.202 0.000 2.481 61 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.200 61 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.200 61 G C 0.901 175.716 174.900 -0.141 0.000 1.012 61 G CA 0.397 45.185 45.100 -0.520 0.000 0.676 61 G HN 0.516 nan 8.290 nan 0.000 0.488 62 H N 1.400 120.431 119.070 -0.065 0.000 2.321 62 H HA -0.059 4.495 4.556 -0.002 0.000 0.300 62 H C 2.727 178.074 175.328 0.032 0.000 1.087 62 H CA 2.564 58.622 56.048 0.016 0.000 1.319 62 H CB -0.471 29.294 29.762 0.005 0.000 1.379 62 H HN 0.428 nan 8.280 nan 0.000 0.501 63 G N -0.664 108.206 108.800 0.116 0.000 2.432 63 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.219 63 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.219 63 G C 1.734 176.627 174.900 -0.013 0.000 1.135 63 G CA 1.163 46.289 45.100 0.043 0.000 0.767 63 G HN 0.403 nan 8.290 nan 0.000 0.550 64 T N -0.372 114.158 114.554 -0.039 0.000 2.777 64 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 64 T C 2.026 176.703 174.700 -0.038 0.000 1.040 64 T CA 1.135 63.194 62.100 -0.068 0.000 1.141 64 T CB -0.337 68.454 68.868 -0.127 0.000 0.868 64 T HN 0.387 nan 8.240 nan 0.000 0.444 65 H N 0.976 120.005 119.070 -0.068 0.000 2.326 65 H HA -0.017 4.538 4.556 -0.002 0.000 0.301 65 H C 2.278 177.553 175.328 -0.089 0.000 1.081 65 H CA 1.364 57.402 56.048 -0.016 0.000 1.334 65 H CB -0.439 29.374 29.762 0.085 0.000 1.385 65 H HN 0.129 nan 8.280 nan 0.000 0.504 66 V N 1.615 121.541 119.914 0.021 0.000 2.252 66 V HA -0.345 3.774 4.120 -0.002 0.000 0.249 66 V C 3.103 179.151 176.094 -0.077 0.000 1.056 66 V CA 2.054 64.322 62.300 -0.053 0.000 1.022 66 V CB -1.378 30.399 31.823 -0.076 0.000 0.641 66 V HN 0.611 nan 8.190 nan 0.000 0.445 67 A N 0.305 123.087 122.820 -0.064 0.000 1.917 67 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 67 A C 2.396 179.918 177.584 -0.103 0.000 1.182 67 A CA 2.221 54.219 52.037 -0.066 0.000 0.633 67 A CB -1.282 17.682 19.000 -0.061 0.000 0.819 67 A HN 0.596 nan 8.150 nan 0.000 0.448 68 G N -1.626 107.085 108.800 -0.149 0.000 2.422 68 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.218 68 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.218 68 G C 1.502 176.290 174.900 -0.187 0.000 1.140 68 G CA 1.537 46.530 45.100 -0.177 0.000 0.775 68 G HN 0.449 nan 8.290 nan 0.000 0.545 69 T N 1.291 115.707 114.554 -0.230 0.000 2.821 69 T HA -0.000 4.349 4.350 -0.002 0.000 0.267 69 T C 2.366 176.931 174.700 -0.226 0.000 1.046 69 T CA 0.780 62.706 62.100 -0.290 0.000 1.139 69 T CB -0.080 68.551 68.868 -0.394 0.000 0.871 69 T HN 0.275 nan 8.240 nan 0.000 0.454 70 I N 0.810 121.291 120.570 -0.149 0.000 2.163 70 I HA -0.016 4.153 4.170 -0.002 0.000 0.240 70 I C 1.980 178.061 176.117 -0.061 0.000 1.081 70 I CA 1.180 62.431 61.300 -0.082 0.000 1.353 70 I CB -0.095 37.884 38.000 -0.035 0.000 1.054 70 I HN 0.168 nan 8.210 nan 0.000 0.407 71 A N 0.240 123.019 122.820 -0.068 0.000 2.573 71 A HA 0.667 4.986 4.320 -0.002 0.000 0.269 71 A C 0.414 177.960 177.584 -0.063 0.000 0.901 71 A CA -0.275 51.729 52.037 -0.055 0.000 1.066 71 A CB -0.289 18.690 19.000 -0.035 0.000 1.221 71 A HN 0.162 nan 8.150 nan 0.000 0.483 72 A N 0.577 123.353 122.820 -0.075 0.000 2.511 72 A HA 0.497 4.816 4.320 -0.002 0.000 0.242 72 A C 0.413 177.969 177.584 -0.047 0.000 1.069 72 A CA 0.116 52.116 52.037 -0.061 0.000 0.763 72 A CB -0.172 18.791 19.000 -0.062 0.000 1.001 72 A HN 0.631 nan 8.150 nan 0.000 0.498 73 L N 1.800 123.008 121.223 -0.026 0.000 2.461 73 L HA 0.062 4.401 4.340 -0.002 0.000 0.272 73 L C 0.754 177.605 176.870 -0.032 0.000 1.197 73 L CA -0.324 54.499 54.840 -0.028 0.000 0.836 73 L CB 0.140 42.197 42.059 -0.004 0.000 1.105 73 L HN 0.772 nan 8.230 nan 0.000 0.477 74 N N 2.778 121.446 118.700 -0.054 0.000 2.469 74 N HA 0.196 4.935 4.740 -0.002 0.000 0.239 74 N C -0.896 174.597 175.510 -0.028 0.000 1.053 74 N CA -0.233 52.785 53.050 -0.052 0.000 0.937 74 N CB -0.024 38.407 38.487 -0.094 0.000 1.163 74 N HN 0.755 nan 8.380 nan 0.000 0.509 75 N N -0.096 118.596 118.700 -0.014 0.000 3.635 75 N HA 0.221 4.959 4.740 -0.002 0.000 0.347 75 N C -0.634 174.875 175.510 -0.002 0.000 1.596 75 N CA -0.601 52.447 53.050 -0.005 0.000 0.778 75 N CB -0.050 38.440 38.487 0.004 0.000 2.436 75 N HN -0.024 nan 8.380 nan 0.000 0.569 76 S N -0.750 114.951 115.700 0.002 0.000 2.572 76 S HA 0.417 4.886 4.470 -0.002 0.000 0.228 76 S C 0.332 174.931 174.600 -0.001 0.000 0.963 76 S CA -0.489 57.711 58.200 -0.000 0.000 0.939 76 S CB -1.152 62.049 63.200 0.002 0.000 0.804 76 S HN 0.480 nan 8.310 nan 0.000 0.480 77 I N -4.079 116.493 120.570 0.004 0.000 3.074 77 I HA 0.868 5.037 4.170 -0.002 0.000 0.310 77 I C 0.722 176.823 176.117 -0.026 0.000 1.153 77 I CA -0.914 60.389 61.300 0.005 0.000 0.993 77 I CB 1.057 39.093 38.000 0.061 0.000 1.237 77 I HN 0.200 nan 8.210 nan 0.000 0.443 78 G N 2.385 111.113 108.800 -0.121 0.000 2.611 78 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.301 78 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.301 78 G C 0.137 174.854 174.900 -0.304 0.000 1.233 78 G CA 1.284 46.161 45.100 -0.372 0.000 0.993 78 G HN 1.741 nan 8.290 nan 0.000 0.553 79 V N -2.782 117.029 119.914 -0.172 0.000 3.417 79 V HA 0.944 5.063 4.120 -0.002 0.000 0.297 79 V C -0.147 175.918 176.094 -0.048 0.000 1.271 79 V CA -0.078 62.158 62.300 -0.107 0.000 1.012 79 V CB 1.506 33.274 31.823 -0.092 0.000 1.241 79 V HN 1.934 nan 8.190 nan 0.000 0.477 80 L N 0.563 121.763 121.223 -0.038 0.000 2.505 80 L HA 0.909 5.248 4.340 -0.002 0.000 0.266 80 L C 0.065 176.921 176.870 -0.023 0.000 0.954 80 L CA 0.503 55.332 54.840 -0.018 0.000 0.852 80 L CB 1.251 43.322 42.059 0.020 0.000 1.282 80 L HN 1.116 nan 8.230 nan 0.000 0.403 81 G N 2.667 111.444 108.800 -0.038 0.000 2.543 81 G HA2 0.444 4.402 3.960 -0.002 0.000 0.290 81 G HA3 0.444 4.402 3.960 -0.002 0.000 0.290 81 G C 0.609 175.526 174.900 0.028 0.000 1.310 81 G CA -0.078 44.992 45.100 -0.050 0.000 1.025 81 G HN 0.528 nan 8.290 nan 0.000 0.502 82 V N 0.381 120.302 119.914 0.011 0.000 2.358 82 V HA 0.108 4.227 4.120 -0.002 0.000 0.246 82 V C 1.848 178.051 176.094 0.180 0.000 1.047 82 V CA 2.067 64.428 62.300 0.102 0.000 1.035 82 V CB -0.386 31.461 31.823 0.041 0.000 0.658 82 V HN 0.797 nan 8.190 nan 0.000 0.452 83 A N 0.338 123.190 122.820 0.054 0.000 2.978 83 A HA 0.566 4.885 4.320 -0.002 0.000 0.341 83 A C -1.692 175.861 177.584 -0.051 0.000 1.105 83 A CA -1.029 51.018 52.037 0.017 0.000 0.819 83 A CB 0.461 19.477 19.000 0.028 0.000 1.080 83 A HN 0.295 nan 8.150 nan 0.000 0.476 84 P HA -0.024 nan 4.420 nan 0.000 0.230 84 P C 0.904 178.150 177.300 -0.091 0.000 1.158 84 P CA 1.080 64.103 63.100 -0.128 0.000 0.769 84 P CB 0.417 31.996 31.700 -0.201 0.000 0.807 85 S N -1.074 114.577 115.700 -0.081 0.000 2.540 85 S HA 0.348 4.817 4.470 -0.002 0.000 0.218 85 S C 1.017 175.608 174.600 -0.015 0.000 0.977 85 S CA -0.366 57.806 58.200 -0.047 0.000 0.918 85 S CB -0.143 63.027 63.200 -0.049 0.000 0.806 85 S HN 0.180 nan 8.310 nan 0.000 0.496 86 A N 2.062 124.881 122.820 -0.003 0.000 2.507 86 A HA 0.155 4.474 4.320 -0.002 0.000 0.235 86 A C 0.180 177.792 177.584 0.047 0.000 1.070 86 A CA 0.071 52.130 52.037 0.036 0.000 0.768 86 A CB 0.127 19.155 19.000 0.046 0.000 1.011 86 A HN 0.430 nan 8.150 nan 0.000 0.502 87 E N 0.742 121.004 120.200 0.105 0.000 2.052 87 E HA 0.260 4.608 4.350 -0.002 0.000 0.283 87 E C -1.147 175.527 176.600 0.123 0.000 1.071 87 E CA -0.408 56.060 56.400 0.114 0.000 0.851 87 E CB 0.755 30.604 29.700 0.248 0.000 1.066 87 E HN 0.431 nan 8.360 nan 0.000 0.396 88 L N 4.497 125.686 121.223 -0.056 0.000 2.290 88 L HA 0.227 4.565 4.340 -0.002 0.000 0.284 88 L C -1.280 175.440 176.870 -0.251 0.000 1.078 88 L CA -0.184 54.628 54.840 -0.046 0.000 0.815 88 L CB 0.074 42.097 42.059 -0.060 0.000 1.162 88 L HN 0.371 nan 8.230 nan 0.000 0.435 89 Y N 3.402 123.758 120.300 0.093 0.000 2.341 89 Y HA 0.645 5.194 4.550 -0.002 0.000 0.338 89 Y C 0.342 176.261 175.900 0.031 0.000 0.965 89 Y CA -0.930 57.236 58.100 0.110 0.000 1.108 89 Y CB 1.725 40.353 38.460 0.279 0.000 1.180 89 Y HN 0.659 nan 8.280 nan 0.000 0.458 90 A N 3.527 126.363 122.820 0.027 0.000 2.310 90 A HA 0.591 4.910 4.320 -0.002 0.000 0.300 90 A C -0.887 176.623 177.584 -0.124 0.000 1.269 90 A CA -0.492 51.522 52.037 -0.037 0.000 0.909 90 A CB -0.276 18.681 19.000 -0.071 0.000 1.144 90 A HN 0.541 nan 8.150 nan 0.000 0.540 91 V N 4.526 124.383 119.914 -0.096 0.000 2.275 91 V HA 0.203 4.322 4.120 -0.002 0.000 0.272 91 V C 0.423 176.484 176.094 -0.055 0.000 1.028 91 V CA -0.592 61.608 62.300 -0.165 0.000 0.810 91 V CB 0.820 32.598 31.823 -0.075 0.000 1.043 91 V HN 0.880 nan 8.190 nan 0.000 0.453 92 K N 3.699 124.038 120.400 -0.101 0.000 2.349 92 K HA 0.311 4.630 4.320 -0.002 0.000 0.289 92 K C 0.655 177.279 176.600 0.041 0.000 1.064 92 K CA -0.088 56.174 56.287 -0.041 0.000 0.947 92 K CB 1.223 33.671 32.500 -0.087 0.000 1.007 92 K HN 0.593 nan 8.250 nan 0.000 0.478 93 V N 2.484 122.441 119.914 0.071 0.000 3.604 93 V HA 0.299 4.417 4.120 -0.002 0.000 0.277 93 V C -0.021 176.108 176.094 0.059 0.000 1.399 93 V CA -0.289 62.073 62.300 0.103 0.000 1.034 93 V CB -0.164 31.717 31.823 0.097 0.000 0.824 93 V HN 0.503 nan 8.190 nan 0.000 0.439 94 L N 1.114 122.357 121.223 0.034 0.000 2.370 94 L HA 0.906 5.245 4.340 -0.002 0.000 0.266 94 L C 0.743 177.612 176.870 -0.002 0.000 1.002 94 L CA -0.360 54.488 54.840 0.013 0.000 0.818 94 L CB 1.693 43.754 42.059 0.002 0.000 1.325 94 L HN 0.183 nan 8.230 nan 0.000 0.418 95 G N 0.007 108.802 108.800 -0.010 0.000 2.588 95 G HA2 0.419 4.378 3.960 -0.002 0.000 0.281 95 G HA3 0.419 4.378 3.960 -0.002 0.000 0.281 95 G C 0.905 175.790 174.900 -0.024 0.000 1.236 95 G CA 0.126 45.216 45.100 -0.017 0.000 0.969 95 G HN 0.818 nan 8.290 nan 0.000 0.504 96 A N -0.114 122.690 122.820 -0.026 0.000 2.024 96 A HA -0.098 4.220 4.320 -0.002 0.000 0.220 96 A C 1.860 179.428 177.584 -0.027 0.000 1.164 96 A CA 2.225 54.246 52.037 -0.028 0.000 0.643 96 A CB -0.427 18.558 19.000 -0.026 0.000 0.806 96 A HN 0.642 nan 8.150 nan 0.000 0.451 97 D N -1.947 118.438 120.400 -0.025 0.000 2.363 97 D HA 0.224 4.863 4.640 -0.002 0.000 0.226 97 D C 1.254 177.528 176.300 -0.043 0.000 1.020 97 D CA 0.980 54.964 54.000 -0.028 0.000 0.892 97 D CB -0.758 40.030 40.800 -0.022 0.000 0.900 97 D HN 0.791 nan 8.370 nan 0.000 0.531 98 G N 0.171 108.938 108.800 -0.055 0.000 2.205 98 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.261 98 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.261 98 G C 0.260 175.119 174.900 -0.069 0.000 0.980 98 G CA -0.067 44.978 45.100 -0.092 0.000 0.632 98 G HN 0.352 nan 8.290 nan 0.000 0.533 99 R N 0.745 121.221 120.500 -0.041 0.000 2.410 99 R HA 0.676 5.015 4.340 -0.002 0.000 0.288 99 R C 0.460 176.752 176.300 -0.012 0.000 1.051 99 R CA 0.217 56.302 56.100 -0.025 0.000 1.021 99 R CB 1.078 31.368 30.300 -0.017 0.000 1.032 99 R HN 0.897 nan 8.270 nan 0.000 0.481 100 G N -0.369 108.430 108.800 -0.002 0.000 2.759 100 G HA2 0.540 4.499 3.960 -0.002 0.000 0.297 100 G HA3 0.540 4.499 3.960 -0.002 0.000 0.297 100 G C -1.301 173.608 174.900 0.016 0.000 1.434 100 G CA -0.502 44.605 45.100 0.011 0.000 0.980 100 G HN 0.638 nan 8.290 nan 0.000 0.531 101 A N 1.750 124.583 122.820 0.020 0.000 2.371 101 A HA 0.550 4.869 4.320 -0.002 0.000 0.257 101 A C 1.473 179.069 177.584 0.021 0.000 1.089 101 A CA -0.571 51.477 52.037 0.019 0.000 0.794 101 A CB 0.222 19.233 19.000 0.019 0.000 1.029 101 A HN 0.627 nan 8.150 nan 0.000 0.488 102 I N 2.132 122.712 120.570 0.017 0.000 2.264 102 I HA -0.239 3.930 4.170 -0.002 0.000 0.248 102 I C 2.708 178.828 176.117 0.005 0.000 1.111 102 I CA 2.293 63.603 61.300 0.017 0.000 1.382 102 I CB -1.651 36.359 38.000 0.017 0.000 1.060 102 I HN 0.842 nan 8.210 nan 0.000 0.418 103 S N 0.328 116.029 115.700 0.001 0.000 2.370 103 S HA -0.173 4.296 4.470 -0.002 0.000 0.226 103 S C 2.180 176.766 174.600 -0.023 0.000 1.033 103 S CA 1.620 59.813 58.200 -0.011 0.000 1.011 103 S CB -0.751 62.450 63.200 0.000 0.000 0.852 103 S HN 0.371 nan 8.310 nan 0.000 0.457 104 S N 2.144 117.850 115.700 0.010 0.000 2.356 104 S HA 0.062 4.530 4.470 -0.002 0.000 0.223 104 S C 1.826 176.420 174.600 -0.011 0.000 1.032 104 S CA 1.527 59.748 58.200 0.035 0.000 1.005 104 S CB -0.570 62.679 63.200 0.082 0.000 0.867 104 S HN 0.548 nan 8.310 nan 0.000 0.449 105 I N 1.582 122.155 120.570 0.003 0.000 2.252 105 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 105 I C 2.675 178.771 176.117 -0.036 0.000 1.102 105 I CA 1.069 62.373 61.300 0.006 0.000 1.385 105 I CB -0.500 37.520 38.000 0.034 0.000 1.064 105 I HN 0.256 nan 8.210 nan 0.000 0.414 106 A N 0.374 123.165 122.820 -0.049 0.000 1.933 106 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 106 A C 2.245 179.740 177.584 -0.149 0.000 1.175 106 A CA 1.477 53.473 52.037 -0.068 0.000 0.628 106 A CB -0.536 18.433 19.000 -0.051 0.000 0.814 106 A HN 0.492 nan 8.150 nan 0.000 0.444 107 Q N -0.709 118.928 119.800 -0.272 0.000 2.311 107 Q HA -0.001 4.338 4.340 -0.002 0.000 0.203 107 Q C 2.113 177.667 176.000 -0.743 0.000 0.954 107 Q CA 0.655 56.155 55.803 -0.504 0.000 0.885 107 Q CB -0.305 28.005 28.738 -0.713 0.000 0.963 107 Q HN 0.673 nan 8.270 nan 0.000 0.471 108 G N 1.452 109.907 108.800 -0.575 0.000 2.446 108 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 108 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 108 G C 1.391 176.297 174.900 0.009 0.000 1.168 108 G CA 0.593 45.568 45.100 -0.209 0.000 0.771 108 G HN 0.186 nan 8.290 nan 0.000 0.551 109 L N 0.146 121.360 121.223 -0.016 0.000 2.093 109 L HA -0.031 4.308 4.340 -0.002 0.000 0.208 109 L C 2.955 179.837 176.870 0.021 0.000 1.085 109 L CA 0.919 55.778 54.840 0.032 0.000 0.755 109 L CB -0.286 41.782 42.059 0.014 0.000 0.904 109 L HN 0.142 nan 8.230 nan 0.000 0.435 110 E N -0.667 119.516 120.200 -0.029 0.000 2.110 110 E HA -0.271 4.078 4.350 -0.002 0.000 0.193 110 E C 1.813 178.428 176.600 0.025 0.000 0.988 110 E CA 1.343 57.727 56.400 -0.026 0.000 0.804 110 E CB -0.333 29.332 29.700 -0.059 0.000 0.745 110 E HN 0.590 nan 8.360 nan 0.000 0.458 111 W N 1.735 122.969 121.300 -0.110 0.000 2.358 111 W HA -0.187 4.473 4.660 -0.001 0.000 0.303 111 W C 2.404 178.914 176.519 -0.016 0.000 1.208 111 W CA 2.382 59.724 57.345 -0.005 0.000 1.274 111 W CB -0.222 29.328 29.460 0.150 0.000 1.138 111 W HN 0.062 nan 8.180 nan 0.000 0.515 112 A N 0.661 123.640 122.820 0.265 0.000 1.883 112 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 112 A C 2.213 179.719 177.584 -0.130 0.000 1.186 112 A CA 2.121 54.212 52.037 0.090 0.000 0.624 112 A CB -1.715 17.378 19.000 0.156 0.000 0.822 112 A HN 0.440 nan 8.150 nan 0.000 0.444 113 G N -0.506 108.244 108.800 -0.084 0.000 2.421 113 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.217 113 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.217 113 G C 1.304 176.102 174.900 -0.169 0.000 1.143 113 G CA 0.911 45.945 45.100 -0.109 0.000 0.784 113 G HN 0.526 nan 8.290 nan 0.000 0.541 114 N N 1.036 119.615 118.700 -0.202 0.000 2.331 114 N HA -0.033 4.706 4.740 -0.002 0.000 0.180 114 N C 1.327 176.625 175.510 -0.354 0.000 1.019 114 N CA 0.498 53.406 53.050 -0.235 0.000 0.881 114 N CB -0.132 38.229 38.487 -0.211 0.000 0.972 114 N HN 0.279 nan 8.380 nan 0.000 0.435 115 N N 0.031 118.403 118.700 -0.546 0.000 2.235 115 N HA 0.089 4.828 4.740 -0.002 0.000 0.209 115 N C 0.321 175.521 175.510 -0.518 0.000 1.122 115 N CA 0.204 52.857 53.050 -0.663 0.000 0.845 115 N CB 0.914 38.636 38.487 -1.274 0.000 1.004 115 N HN 0.166 nan 8.380 nan 0.000 0.499 116 G N 1.677 110.246 108.800 -0.385 0.000 2.221 116 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.265 116 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.265 116 G C 0.266 174.889 174.900 -0.461 0.000 1.041 116 G CA -0.020 44.870 45.100 -0.350 0.000 0.807 116 G HN 0.121 nan 8.290 nan 0.000 0.502 117 M N -0.131 119.236 119.600 -0.389 0.000 2.243 117 M HA 0.290 4.768 4.480 -0.002 0.000 0.341 117 M C 1.446 177.580 176.300 -0.276 0.000 1.130 117 M CA 0.003 55.113 55.300 -0.317 0.000 1.162 117 M CB 0.276 32.804 32.600 -0.121 0.000 1.497 117 M HN 0.276 nan 8.290 nan 0.000 0.456 118 H N 0.481 119.550 119.070 -0.001 0.000 2.520 118 H HA 0.298 4.853 4.556 -0.002 0.000 0.279 118 H C -0.143 175.212 175.328 0.045 0.000 0.990 118 H CA 0.639 56.701 56.048 0.023 0.000 1.288 118 H CB 0.709 30.490 29.762 0.031 0.000 1.446 118 H HN 0.301 nan 8.280 nan 0.000 0.538 119 V N 0.441 120.450 119.914 0.160 0.000 2.808 119 V HA 0.614 4.732 4.120 -0.002 0.000 0.308 119 V C -0.762 175.405 176.094 0.122 0.000 1.099 119 V CA -1.055 61.325 62.300 0.134 0.000 0.920 119 V CB 2.095 33.999 31.823 0.135 0.000 1.014 119 V HN 0.312 nan 8.190 nan 0.000 0.425 120 A N 3.071 125.958 122.820 0.111 0.000 2.319 120 A HA 0.747 5.066 4.320 -0.002 0.000 0.310 120 A C -0.631 177.017 177.584 0.108 0.000 1.152 120 A CA -0.595 51.513 52.037 0.118 0.000 0.783 120 A CB 0.822 19.889 19.000 0.111 0.000 1.184 120 A HN 0.886 nan 8.150 nan 0.000 0.474 121 N N 2.087 120.852 118.700 0.107 0.000 2.426 121 N HA 0.546 5.285 4.740 -0.002 0.000 0.257 121 N C -1.197 174.372 175.510 0.097 0.000 1.002 121 N CA -0.239 52.867 53.050 0.095 0.000 0.942 121 N CB 0.495 39.031 38.487 0.081 0.000 1.112 121 N HN 0.561 nan 8.380 nan 0.000 0.499 122 L N 3.048 124.330 121.223 0.098 0.000 2.356 122 L HA 0.321 4.660 4.340 -0.002 0.000 0.264 122 L C -0.179 176.756 176.870 0.108 0.000 1.029 122 L CA -0.421 54.480 54.840 0.102 0.000 0.897 122 L CB 1.261 43.380 42.059 0.100 0.000 1.256 122 L HN 0.551 nan 8.230 nan 0.000 0.444 123 S N 4.638 120.414 115.700 0.125 0.000 3.548 123 S HA 0.509 4.978 4.470 -0.002 0.000 0.195 123 S C -0.341 174.368 174.600 0.181 0.000 1.432 123 S CA -0.423 57.868 58.200 0.152 0.000 1.087 123 S CB -0.521 62.767 63.200 0.148 0.000 1.337 123 S HN 0.420 nan 8.310 nan 0.000 0.505 124 L N -2.010 119.285 121.223 0.121 0.000 2.671 124 L HA 1.079 5.417 4.340 -0.002 0.000 0.259 124 L C -0.445 176.469 176.870 0.073 0.000 1.021 124 L CA -0.788 54.104 54.840 0.086 0.000 0.871 124 L CB 1.016 43.119 42.059 0.074 0.000 1.472 124 L HN 0.156 nan 8.230 nan 0.000 0.410 125 G N -0.717 108.118 108.800 0.058 0.000 2.489 125 G HA2 0.591 4.550 3.960 -0.002 0.000 0.291 125 G HA3 0.591 4.550 3.960 -0.002 0.000 0.291 125 G C -2.072 172.861 174.900 0.056 0.000 1.487 125 G CA -0.035 45.101 45.100 0.060 0.000 0.795 125 G HN 1.015 nan 8.290 nan 0.000 0.513 126 S N -0.040 115.707 115.700 0.078 0.000 2.546 126 S HA 0.799 5.268 4.470 -0.002 0.000 0.274 126 S C -2.055 172.619 174.600 0.123 0.000 1.121 126 S CA -1.089 57.161 58.200 0.083 0.000 0.887 126 S CB 2.585 65.835 63.200 0.083 0.000 1.094 126 S HN 0.406 nan 8.310 nan 0.000 0.474 127 P HA 0.139 nan 4.420 nan 0.000 0.236 127 P C -0.026 177.403 177.300 0.216 0.000 1.177 127 P CA 0.157 63.336 63.100 0.131 0.000 0.773 127 P CB 0.083 31.819 31.700 0.060 0.000 0.878 128 S N 2.033 117.804 115.700 0.119 0.000 2.489 128 S HA 0.441 4.910 4.470 -0.002 0.000 0.291 128 S C -2.328 172.097 174.600 -0.292 0.000 1.151 128 S CA -1.298 56.881 58.200 -0.035 0.000 1.082 128 S CB 1.162 64.344 63.200 -0.030 0.000 1.019 128 S HN 0.117 nan 8.310 nan 0.000 0.492 129 P HA 0.197 nan 4.420 nan 0.000 0.272 129 P C -0.815 176.351 177.300 -0.223 0.000 1.230 129 P CA -0.307 62.312 63.100 -0.801 0.000 0.788 129 P CB 0.872 32.095 31.700 -0.795 0.000 0.949 130 S N 0.040 115.722 115.700 -0.031 0.000 2.619 130 S HA 0.505 4.974 4.470 -0.002 0.000 0.280 130 S C 0.994 175.595 174.600 0.002 0.000 1.150 130 S CA -0.144 58.056 58.200 0.001 0.000 0.978 130 S CB 1.031 64.246 63.200 0.024 0.000 1.041 130 S HN 0.467 nan 8.310 nan 0.000 0.485 131 A N 3.997 126.797 122.820 -0.033 0.000 1.908 131 A HA -0.031 4.287 4.320 -0.002 0.000 0.218 131 A C 2.052 179.594 177.584 -0.071 0.000 1.181 131 A CA 2.645 54.646 52.037 -0.060 0.000 0.627 131 A CB -1.624 17.348 19.000 -0.046 0.000 0.818 131 A HN 0.866 nan 8.150 nan 0.000 0.445 132 T N -0.154 114.374 114.554 -0.043 0.000 2.708 132 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 132 T C 1.843 176.517 174.700 -0.043 0.000 1.037 132 T CA 1.588 63.664 62.100 -0.039 0.000 1.146 132 T CB -0.348 68.506 68.868 -0.023 0.000 0.865 132 T HN 0.318 nan 8.240 nan 0.000 0.435 133 L N 1.154 122.367 121.223 -0.016 0.000 2.056 133 L HA 0.053 4.392 4.340 -0.002 0.000 0.207 133 L C 2.491 179.327 176.870 -0.058 0.000 1.078 133 L CA 1.841 56.692 54.840 0.019 0.000 0.749 133 L CB -0.594 41.535 42.059 0.117 0.000 0.901 133 L HN 0.267 nan 8.230 nan 0.000 0.433 134 E N -0.994 119.069 120.200 -0.228 0.000 2.077 134 E HA -0.318 4.031 4.350 -0.002 0.000 0.193 134 E C 2.161 178.583 176.600 -0.298 0.000 0.989 134 E CA 1.384 57.435 56.400 -0.581 0.000 0.800 134 E CB -0.184 28.937 29.700 -0.965 0.000 0.746 134 E HN 0.693 nan 8.360 nan 0.000 0.452 135 Q N -0.044 119.644 119.800 -0.187 0.000 2.135 135 Q HA -0.192 4.146 4.340 -0.002 0.000 0.204 135 Q C 1.994 177.943 176.000 -0.084 0.000 0.981 135 Q CA 1.583 57.315 55.803 -0.119 0.000 0.856 135 Q CB -0.169 28.516 28.738 -0.089 0.000 0.902 135 Q HN 0.348 nan 8.270 nan 0.000 0.425 136 A N -0.217 122.561 122.820 -0.070 0.000 1.898 136 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 136 A C 2.195 179.762 177.584 -0.028 0.000 1.181 136 A CA 1.269 53.279 52.037 -0.044 0.000 0.620 136 A CB -0.620 18.359 19.000 -0.035 0.000 0.819 136 A HN 0.295 nan 8.150 nan 0.000 0.442 137 V N 1.149 121.046 119.914 -0.028 0.000 2.287 137 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 137 V C 2.307 178.393 176.094 -0.013 0.000 1.053 137 V CA 2.268 64.569 62.300 0.003 0.000 1.027 137 V CB -0.943 30.898 31.823 0.029 0.000 0.646 137 V HN 0.557 nan 8.190 nan 0.000 0.447 138 N N 0.551 119.220 118.700 -0.052 0.000 2.188 138 N HA -0.116 4.623 4.740 -0.002 0.000 0.184 138 N C 2.147 177.639 175.510 -0.030 0.000 1.018 138 N CA 1.768 54.792 53.050 -0.042 0.000 0.858 138 N CB -0.435 38.012 38.487 -0.067 0.000 0.989 138 N HN 0.662 nan 8.380 nan 0.000 0.426 139 S N 0.400 116.079 115.700 -0.035 0.000 2.371 139 S HA 0.068 4.537 4.470 -0.002 0.000 0.224 139 S C 2.148 176.735 174.600 -0.022 0.000 1.029 139 S CA 0.914 59.096 58.200 -0.030 0.000 0.978 139 S CB -0.439 62.740 63.200 -0.035 0.000 0.833 139 S HN 0.306 nan 8.310 nan 0.000 0.466 140 A N 1.938 124.750 122.820 -0.015 0.000 1.902 140 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 140 A C 2.403 179.988 177.584 0.001 0.000 1.181 140 A CA 2.080 54.112 52.037 -0.007 0.000 0.623 140 A CB -1.703 17.304 19.000 0.011 0.000 0.818 140 A HN 0.556 nan 8.150 nan 0.000 0.443 141 T N 0.826 115.385 114.554 0.009 0.000 2.720 141 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 141 T C 2.175 176.879 174.700 0.007 0.000 1.037 141 T CA 2.014 64.123 62.100 0.016 0.000 1.144 141 T CB -0.459 68.421 68.868 0.020 0.000 0.864 141 T HN 0.781 nan 8.240 nan 0.000 0.444 142 S N 1.048 116.746 115.700 -0.004 0.000 2.555 142 S HA 0.060 4.529 4.470 -0.002 0.000 0.230 142 S C 1.586 176.180 174.600 -0.011 0.000 0.978 142 S CA 0.253 58.449 58.200 -0.006 0.000 0.934 142 S CB -0.267 62.926 63.200 -0.012 0.000 0.766 142 S HN 0.408 nan 8.310 nan 0.000 0.533 143 R N 0.728 121.219 120.500 -0.016 0.000 2.426 143 R HA 0.314 4.653 4.340 -0.002 0.000 0.263 143 R C 1.265 177.552 176.300 -0.022 0.000 0.961 143 R CA 0.345 56.428 56.100 -0.028 0.000 1.086 143 R CB -0.068 30.204 30.300 -0.047 0.000 1.186 143 R HN 0.547 nan 8.270 nan 0.000 0.537 144 G N 0.520 109.321 108.800 0.002 0.000 2.159 144 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.256 144 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.256 144 G C 0.175 175.100 174.900 0.041 0.000 0.977 144 G CA -0.029 45.087 45.100 0.027 0.000 0.652 144 G HN 0.157 nan 8.290 nan 0.000 0.531 145 V N 1.327 121.256 119.914 0.025 0.000 2.530 145 V HA 0.529 4.648 4.120 -0.002 0.000 0.282 145 V C 0.748 176.881 176.094 0.065 0.000 1.048 145 V CA -0.481 61.843 62.300 0.040 0.000 0.997 145 V CB 1.582 33.419 31.823 0.023 0.000 0.987 145 V HN 0.450 nan 8.190 nan 0.000 0.477 146 L N 7.246 128.522 121.223 0.088 0.000 2.278 146 L HA 0.419 4.758 4.340 -0.002 0.000 0.287 146 L C -0.150 176.773 176.870 0.089 0.000 1.072 146 L CA 0.465 55.359 54.840 0.090 0.000 0.819 146 L CB 1.091 43.213 42.059 0.105 0.000 1.176 146 L HN 0.438 nan 8.230 nan 0.000 0.435 147 V N 6.536 126.500 119.914 0.083 0.000 2.406 147 V HA 0.388 4.507 4.120 -0.002 0.000 0.272 147 V C -0.091 176.058 176.094 0.090 0.000 1.043 147 V CA -0.492 61.861 62.300 0.088 0.000 0.915 147 V CB 1.430 33.305 31.823 0.086 0.000 0.988 147 V HN 0.538 nan 8.190 nan 0.000 0.466 148 V N 4.583 124.552 119.914 0.092 0.000 2.448 148 V HA 0.886 5.005 4.120 -0.002 0.000 0.295 148 V C 0.208 176.356 176.094 0.090 0.000 1.025 148 V CA -0.366 61.988 62.300 0.089 0.000 0.859 148 V CB 1.564 33.441 31.823 0.089 0.000 0.988 148 V HN 0.985 nan 8.190 nan 0.000 0.431 149 A N 3.607 126.478 122.820 0.085 0.000 2.475 149 A HA 0.936 5.255 4.320 -0.002 0.000 0.301 149 A C -0.133 177.497 177.584 0.077 0.000 1.059 149 A CA -0.357 51.730 52.037 0.084 0.000 0.710 149 A CB 1.638 20.687 19.000 0.082 0.000 1.288 149 A HN 1.361 nan 8.150 nan 0.000 0.408 150 A N 0.917 123.787 122.820 0.084 0.000 2.440 150 A HA 0.483 4.802 4.320 -0.002 0.000 0.251 150 A C 1.404 179.026 177.584 0.062 0.000 1.089 150 A CA 0.354 52.444 52.037 0.089 0.000 0.779 150 A CB -0.079 18.986 19.000 0.107 0.000 1.022 150 A HN 1.967 nan 8.150 nan 0.000 0.492 151 S N 2.007 117.745 115.700 0.064 0.000 2.423 151 S HA 0.384 4.853 4.470 -0.002 0.000 0.231 151 S C 1.057 175.673 174.600 0.027 0.000 1.014 151 S CA 0.688 58.905 58.200 0.028 0.000 0.965 151 S CB -0.692 62.532 63.200 0.040 0.000 0.785 151 S HN 2.645 nan 8.310 nan 0.000 0.495 152 G N 0.670 109.516 108.800 0.077 0.000 2.459 152 G HA2 0.009 3.968 3.960 -0.002 0.000 0.685 152 G HA3 0.009 3.968 3.960 -0.002 0.000 0.685 152 G C -0.839 174.145 174.900 0.140 0.000 1.303 152 G CA -0.465 44.681 45.100 0.077 0.000 0.907 152 G HN 0.144 nan 8.290 nan 0.000 0.632 153 N N 0.057 118.834 118.700 0.128 0.000 2.328 153 N HA 0.189 4.928 4.740 -0.002 0.000 0.247 153 N C 1.793 177.405 175.510 0.171 0.000 1.165 153 N CA 0.594 53.764 53.050 0.200 0.000 0.873 153 N CB 1.010 39.525 38.487 0.047 0.000 1.125 153 N HN 0.807 nan 8.380 nan 0.000 0.513 154 S N -1.183 114.586 115.700 0.116 0.000 2.528 154 S HA 0.177 4.646 4.470 -0.002 0.000 0.219 154 S C 1.561 176.221 174.600 0.099 0.000 0.985 154 S CA 0.550 58.801 58.200 0.084 0.000 0.914 154 S CB 0.082 63.305 63.200 0.038 0.000 0.776 154 S HN 0.322 nan 8.310 nan 0.000 0.526 155 G N 0.989 109.868 108.800 0.130 0.000 2.184 155 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.264 155 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.264 155 G C 0.339 175.295 174.900 0.092 0.000 0.975 155 G CA 0.133 45.314 45.100 0.134 0.000 0.642 155 G HN 1.289 nan 8.290 nan 0.000 0.536 156 A N 0.334 123.145 122.820 -0.015 0.000 2.332 156 A HA 0.698 5.016 4.320 -0.002 0.000 0.258 156 A C 1.534 178.836 177.584 -0.470 0.000 1.087 156 A CA 1.062 53.016 52.037 -0.139 0.000 0.802 156 A CB 0.422 19.353 19.000 -0.115 0.000 1.042 156 A HN 1.661 nan 8.150 nan 0.000 0.489 157 S N 0.035 115.362 115.700 -0.622 0.000 2.840 157 S HA 0.316 4.785 4.470 -0.002 0.000 0.235 157 S C 0.299 174.547 174.600 -0.586 0.000 0.968 157 S CA 0.219 57.770 58.200 -1.082 0.000 1.026 157 S CB -1.153 61.705 63.200 -0.571 0.000 0.788 157 S HN 1.502 nan 8.310 nan 0.000 0.487 158 S N 0.955 116.412 115.700 -0.405 0.000 2.564 158 S HA 0.740 5.209 4.470 -0.002 0.000 0.274 158 S C -0.430 174.026 174.600 -0.240 0.000 1.124 158 S CA -1.220 56.819 58.200 -0.269 0.000 0.869 158 S CB 1.194 64.283 63.200 -0.184 0.000 1.105 158 S HN 0.603 nan 8.310 nan 0.000 0.472 159 I N 0.213 120.642 120.570 -0.234 0.000 2.793 159 I HA 0.750 4.919 4.170 -0.002 0.000 0.313 159 I C 0.303 176.236 176.117 -0.307 0.000 0.998 159 I CA -0.801 60.370 61.300 -0.215 0.000 1.140 159 I CB 1.774 39.670 38.000 -0.173 0.000 1.327 159 I HN 0.820 nan 8.210 nan 0.000 0.491 160 S N 2.427 117.990 115.700 -0.228 0.000 2.655 160 S HA 0.433 4.902 4.470 -0.002 0.000 0.265 160 S C -0.688 173.674 174.600 -0.397 0.000 1.240 160 S CA -0.382 57.679 58.200 -0.232 0.000 0.986 160 S CB 0.420 63.586 63.200 -0.058 0.000 0.985 160 S HN 0.539 nan 8.310 nan 0.000 0.562 161 Y N 1.114 121.328 120.300 -0.144 0.000 2.352 161 Y HA 0.402 4.950 4.550 -0.002 0.000 0.326 161 Y C -1.304 174.558 175.900 -0.063 0.000 1.166 161 Y CA -2.142 55.823 58.100 -0.224 0.000 1.182 161 Y CB 1.189 39.471 38.460 -0.297 0.000 1.216 161 Y HN 0.504 nan 8.280 nan 0.000 0.474 162 P HA -0.027 nan 4.420 nan 0.000 0.241 162 P C 0.860 178.196 177.300 0.060 0.000 1.191 162 P CA 1.009 64.227 63.100 0.198 0.000 0.771 162 P CB 0.164 32.057 31.700 0.321 0.000 0.929 163 A N 1.279 124.085 122.820 -0.023 0.000 1.948 163 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 163 A C 2.439 179.952 177.584 -0.118 0.000 1.177 163 A CA 1.876 53.888 52.037 -0.041 0.000 0.636 163 A CB -1.163 17.809 19.000 -0.047 0.000 0.815 163 A HN 0.070 nan 8.150 nan 0.000 0.449 164 R N -1.267 119.031 120.500 -0.336 0.000 2.189 164 R HA -0.052 4.287 4.340 -0.002 0.000 0.223 164 R C -0.361 175.831 176.300 -0.179 0.000 1.092 164 R CA 0.383 56.236 56.100 -0.411 0.000 0.989 164 R CB -0.743 28.980 30.300 -0.961 0.000 0.876 164 R HN 0.463 nan 8.270 nan 0.000 0.457 165 Y N -0.225 120.105 120.300 0.050 0.000 2.411 165 Y HA 0.157 4.706 4.550 -0.002 0.000 0.333 165 Y C 1.554 177.485 175.900 0.051 0.000 1.186 165 Y CA -0.451 57.707 58.100 0.096 0.000 1.381 165 Y CB 0.462 38.997 38.460 0.125 0.000 1.273 165 Y HN 0.083 nan 8.280 nan 0.000 0.546 166 A N 2.652 125.610 122.820 0.230 0.000 1.948 166 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 166 A C 1.814 179.460 177.584 0.103 0.000 1.177 166 A CA 1.927 54.039 52.037 0.125 0.000 0.636 166 A CB -0.356 18.703 19.000 0.097 0.000 0.815 166 A HN 0.797 nan 8.150 nan 0.000 0.449 167 N N -0.248 118.521 118.700 0.114 0.000 2.398 167 N HA 0.224 4.963 4.740 -0.002 0.000 0.188 167 N C 0.162 175.729 175.510 0.096 0.000 1.122 167 N CA 0.808 53.908 53.050 0.083 0.000 0.866 167 N CB 0.006 38.525 38.487 0.054 0.000 0.970 167 N HN 0.474 nan 8.380 nan 0.000 0.462 168 A N 0.463 123.358 122.820 0.126 0.000 2.312 168 A HA 0.516 4.834 4.320 -0.002 0.000 0.326 168 A C -0.022 177.613 177.584 0.085 0.000 1.172 168 A CA -0.555 51.549 52.037 0.113 0.000 0.821 168 A CB 0.897 19.983 19.000 0.144 0.000 1.166 168 A HN 0.210 nan 8.150 nan 0.000 0.493 169 M N 3.164 122.810 119.600 0.078 0.000 2.120 169 M HA 0.521 5.000 4.480 -0.002 0.000 0.354 169 M C 0.035 176.372 176.300 0.063 0.000 1.287 169 M CA -0.202 55.139 55.300 0.068 0.000 1.103 169 M CB 0.551 33.196 32.600 0.074 0.000 1.623 169 M HN 0.764 nan 8.290 nan 0.000 0.471 170 A N 5.673 128.522 122.820 0.049 0.000 2.276 170 A HA 0.622 4.941 4.320 -0.002 0.000 0.300 170 A C -0.902 176.713 177.584 0.052 0.000 1.235 170 A CA -0.602 51.458 52.037 0.038 0.000 0.867 170 A CB 0.468 19.474 19.000 0.009 0.000 1.137 170 A HN 0.676 nan 8.150 nan 0.000 0.527 171 V N 2.882 122.835 119.914 0.065 0.000 2.448 171 V HA 0.664 4.783 4.120 -0.002 0.000 0.295 171 V C 0.894 177.042 176.094 0.090 0.000 1.025 171 V CA -0.124 62.224 62.300 0.079 0.000 0.859 171 V CB 1.464 33.342 31.823 0.091 0.000 0.988 171 V HN 1.107 nan 8.190 nan 0.000 0.431 172 G N 2.643 111.498 108.800 0.092 0.000 2.511 172 G HA2 0.756 4.715 3.960 -0.002 0.000 0.316 172 G HA3 0.756 4.715 3.960 -0.002 0.000 0.316 172 G C -0.607 174.358 174.900 0.108 0.000 1.210 172 G CA -0.293 44.867 45.100 0.101 0.000 0.969 172 G HN 1.097 nan 8.290 nan 0.000 0.492 173 A N -0.076 122.803 122.820 0.098 0.000 2.342 173 A HA 0.838 5.157 4.320 -0.002 0.000 0.323 173 A C 0.280 177.886 177.584 0.036 0.000 1.125 173 A CA -0.282 51.812 52.037 0.095 0.000 0.785 173 A CB 1.302 20.417 19.000 0.192 0.000 1.221 173 A HN 1.249 nan 8.150 nan 0.000 0.463 174 T N -0.589 114.010 114.554 0.075 0.000 2.950 174 T HA 0.716 5.064 4.350 -0.002 0.000 0.288 174 T C -0.375 174.425 174.700 0.166 0.000 1.035 174 T CA -0.449 61.709 62.100 0.096 0.000 1.028 174 T CB 1.489 70.412 68.868 0.092 0.000 1.109 174 T HN 0.708 nan 8.240 nan 0.000 0.514 175 D N 0.257 120.736 120.400 0.132 0.000 2.595 175 D HA 0.264 4.903 4.640 -0.002 0.000 0.268 175 D C 0.934 177.271 176.300 0.061 0.000 1.181 175 D CA -0.749 53.337 54.000 0.144 0.000 1.085 175 D CB 0.218 41.028 40.800 0.016 0.000 1.186 175 D HN 0.418 nan 8.370 nan 0.000 0.621 176 Q N -1.020 118.595 119.800 -0.307 0.000 2.436 176 Q HA 0.118 4.457 4.340 -0.002 0.000 0.209 176 Q C 0.616 176.473 176.000 -0.239 0.000 0.965 176 Q CA 0.814 56.252 55.803 -0.608 0.000 0.910 176 Q CB -0.186 28.073 28.738 -0.798 0.000 0.980 176 Q HN 0.343 nan 8.270 nan 0.000 0.491 177 N N 0.459 119.079 118.700 -0.133 0.000 2.280 177 N HA 0.030 4.768 4.740 -0.002 0.000 0.192 177 N C -0.510 174.967 175.510 -0.054 0.000 1.109 177 N CA 0.098 53.098 53.050 -0.084 0.000 0.855 177 N CB 0.451 38.894 38.487 -0.074 0.000 0.974 177 N HN 0.125 nan 8.380 nan 0.000 0.482 178 N N 1.026 119.710 118.700 -0.027 0.000 2.754 178 N HA -0.160 4.579 4.740 -0.002 0.000 0.248 178 N C -1.040 174.422 175.510 -0.079 0.000 1.093 178 N CA 0.658 53.679 53.050 -0.049 0.000 0.699 178 N CB -1.520 36.913 38.487 -0.090 0.000 1.016 178 N HN 0.323 nan 8.380 nan 0.000 0.552 179 N N 0.496 119.194 118.700 -0.004 0.000 2.430 179 N HA 0.234 4.973 4.740 -0.002 0.000 0.298 179 N C 0.345 175.929 175.510 0.125 0.000 1.130 179 N CA -0.540 52.553 53.050 0.073 0.000 0.894 179 N CB 1.302 39.804 38.487 0.026 0.000 1.209 179 N HN 0.172 nan 8.380 nan 0.000 0.503 180 R N 0.852 121.481 120.500 0.214 0.000 2.502 180 R HA 0.169 4.508 4.340 -0.002 0.000 0.292 180 R C -0.134 176.096 176.300 -0.117 0.000 0.998 180 R CA -0.253 55.872 56.100 0.041 0.000 1.056 180 R CB 0.139 30.313 30.300 -0.211 0.000 0.939 180 R HN 0.628 nan 8.270 nan 0.000 0.411 181 A N 3.222 125.899 122.820 -0.239 0.000 2.498 181 A HA 0.047 4.366 4.320 -0.002 0.000 0.239 181 A C 1.365 178.634 177.584 -0.525 0.000 1.068 181 A CA 0.341 52.096 52.037 -0.469 0.000 0.766 181 A CB 0.440 18.894 19.000 -0.911 0.000 1.003 181 A HN 1.015 nan 8.150 nan 0.000 0.497 182 S N 1.549 117.042 115.700 -0.346 0.000 2.399 182 S HA -0.211 4.258 4.470 -0.002 0.000 0.231 182 S C 1.324 175.866 174.600 -0.096 0.000 1.022 182 S CA 1.763 59.866 58.200 -0.162 0.000 0.983 182 S CB -0.811 62.370 63.200 -0.032 0.000 0.803 182 S HN 1.136 nan 8.310 nan 0.000 0.480 183 F N 2.049 122.033 119.950 0.057 0.000 2.604 183 F HA 0.408 4.934 4.527 -0.001 0.000 0.298 183 F C 1.046 176.890 175.800 0.074 0.000 1.131 183 F CA -0.251 57.785 58.000 0.061 0.000 1.457 183 F CB -1.068 37.965 39.000 0.055 0.000 1.095 183 F HN 0.132 nan 8.300 nan 0.000 0.574 184 S N 1.664 117.274 115.700 -0.149 0.000 2.465 184 S HA 0.101 4.570 4.470 -0.002 0.000 0.280 184 S C 0.104 174.790 174.600 0.143 0.000 1.232 184 S CA -0.499 57.722 58.200 0.035 0.000 1.066 184 S CB -0.053 63.078 63.200 -0.114 0.000 0.929 184 S HN 0.473 nan 8.310 nan 0.000 0.494 185 Q N 2.810 122.698 119.800 0.146 0.000 2.392 185 Q HA 0.340 4.678 4.340 -0.002 0.000 0.262 185 Q C -0.557 175.511 176.000 0.114 0.000 1.003 185 Q CA 0.146 55.998 55.803 0.081 0.000 0.888 185 Q CB 0.586 29.320 28.738 -0.006 0.000 1.260 185 Q HN 0.813 nan 8.270 nan 0.000 0.435 186 Y N -1.210 119.049 120.300 -0.068 0.000 2.889 186 Y HA 0.842 5.391 4.550 -0.002 0.000 0.317 186 Y C 0.170 176.022 175.900 -0.081 0.000 1.414 186 Y CA -0.435 57.611 58.100 -0.089 0.000 1.091 186 Y CB 0.581 38.957 38.460 -0.139 0.000 1.358 186 Y HN 0.790 nan 8.280 nan 0.000 0.487 187 G N -0.062 108.753 108.800 0.024 0.000 2.384 187 G HA2 0.416 4.374 3.960 -0.002 0.000 0.204 187 G HA3 0.416 4.374 3.960 -0.002 0.000 0.204 187 G C -0.917 173.958 174.900 -0.041 0.000 1.237 187 G CA -0.296 44.763 45.100 -0.068 0.000 1.060 187 G HN 1.591 nan 8.290 nan 0.000 0.514 188 A N -0.285 122.497 122.820 -0.063 0.000 2.524 188 A HA 0.637 4.956 4.320 -0.002 0.000 0.250 188 A C 1.889 179.439 177.584 -0.057 0.000 1.078 188 A CA 2.325 54.336 52.037 -0.044 0.000 0.761 188 A CB -0.279 18.694 19.000 -0.044 0.000 1.012 188 A HN 2.927 nan 8.150 nan 0.000 0.500 189 G N 0.891 109.673 108.800 -0.029 0.000 2.194 189 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.236 189 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.236 189 G C 0.129 175.020 174.900 -0.016 0.000 0.987 189 G CA 0.181 45.264 45.100 -0.028 0.000 0.635 189 G HN 1.442 nan 8.290 nan 0.000 0.520 190 L N 1.803 123.022 121.223 -0.007 0.000 2.410 190 L HA 0.508 4.847 4.340 -0.002 0.000 0.273 190 L C 0.923 177.813 176.870 0.033 0.000 1.152 190 L CA 0.614 55.463 54.840 0.016 0.000 0.855 190 L CB 0.692 42.770 42.059 0.032 0.000 1.129 190 L HN 0.160 nan 8.230 nan 0.000 0.463 191 D N 4.596 125.021 120.400 0.041 0.000 2.323 191 D HA 0.238 4.877 4.640 -0.002 0.000 0.218 191 D C 0.265 176.599 176.300 0.055 0.000 0.973 191 D CA 0.823 54.851 54.000 0.046 0.000 0.890 191 D CB 0.972 41.800 40.800 0.047 0.000 1.011 191 D HN 0.461 nan 8.370 nan 0.000 0.499 192 I N -0.099 120.509 120.570 0.064 0.000 3.033 192 I HA 0.139 4.308 4.170 -0.002 0.000 0.306 192 I C -1.868 174.298 176.117 0.082 0.000 1.473 192 I CA -0.860 60.481 61.300 0.069 0.000 0.951 192 I CB 2.271 40.305 38.000 0.056 0.000 1.338 192 I HN -0.230 nan 8.210 nan 0.000 0.518 193 V N 1.360 121.322 119.914 0.080 0.000 3.102 193 V HA 1.084 5.203 4.120 -0.002 0.000 0.312 193 V C -0.759 175.354 176.094 0.031 0.000 1.135 193 V CA -0.186 62.162 62.300 0.081 0.000 1.022 193 V CB 1.405 33.311 31.823 0.139 0.000 1.056 193 V HN 1.114 nan 8.190 nan 0.000 0.436 194 A N 1.838 124.664 122.820 0.009 0.000 2.610 194 A HA 0.969 5.288 4.320 -0.002 0.000 0.291 194 A C -3.312 174.172 177.584 -0.167 0.000 1.086 194 A CA -1.722 50.255 52.037 -0.100 0.000 0.677 194 A CB 1.526 20.485 19.000 -0.069 0.000 1.278 194 A HN 0.706 nan 8.150 nan 0.000 0.414 195 P HA 0.243 nan 4.420 nan 0.000 0.262 195 P C 0.665 177.857 177.300 -0.181 0.000 1.182 195 P CA 1.112 63.962 63.100 -0.417 0.000 0.761 195 P CB 0.602 31.656 31.700 -1.078 0.000 0.795 196 G N 1.721 110.592 108.800 0.118 0.000 4.385 196 G HA2 0.309 4.268 3.960 -0.002 0.000 0.283 196 G HA3 0.309 4.268 3.960 -0.002 0.000 0.283 196 G C -0.685 174.460 174.900 0.407 0.000 1.020 196 G CA 0.060 45.321 45.100 0.267 0.000 0.790 196 G HN 0.400 nan 8.290 nan 0.000 0.420 197 V N 0.791 120.975 119.914 0.449 0.000 2.588 197 V HA 0.460 4.579 4.120 -0.002 0.000 0.304 197 V C 0.311 176.710 176.094 0.507 0.000 1.042 197 V CA -0.917 61.652 62.300 0.449 0.000 0.877 197 V CB 1.601 33.648 31.823 0.373 0.000 0.996 197 V HN 0.308 nan 8.190 nan 0.000 0.425 198 N N 2.851 121.763 118.700 0.354 0.000 2.714 198 N HA -0.160 4.579 4.740 -0.002 0.000 0.253 198 N C -0.633 175.128 175.510 0.418 0.000 1.024 198 N CA 0.551 53.801 53.050 0.334 0.000 0.726 198 N CB -0.445 38.208 38.487 0.277 0.000 0.908 198 N HN 0.459 nan 8.380 nan 0.000 0.542 199 V N 1.673 121.772 119.914 0.310 0.000 2.353 199 V HA 0.157 4.276 4.120 -0.002 0.000 0.264 199 V C 0.865 177.120 176.094 0.269 0.000 1.049 199 V CA -0.407 62.036 62.300 0.238 0.000 0.896 199 V CB 1.284 33.252 31.823 0.243 0.000 1.025 199 V HN 0.371 nan 8.190 nan 0.000 0.475 200 Q N 3.919 123.822 119.800 0.171 0.000 2.296 200 Q HA 0.486 4.825 4.340 -0.002 0.000 0.262 200 Q C -0.108 175.867 176.000 -0.042 0.000 0.981 200 Q CA 0.298 56.178 55.803 0.127 0.000 0.905 200 Q CB 0.907 29.707 28.738 0.104 0.000 1.186 200 Q HN 0.808 nan 8.270 nan 0.000 0.399 201 S N 1.707 117.316 115.700 -0.150 0.000 2.752 201 S HA 0.468 4.937 4.470 -0.002 0.000 0.284 201 S C -1.186 173.385 174.600 -0.048 0.000 1.189 201 S CA -0.311 57.700 58.200 -0.316 0.000 0.835 201 S CB 1.052 63.706 63.200 -0.910 0.000 1.192 201 S HN 0.790 nan 8.310 nan 0.000 0.506 202 T N 0.653 115.134 114.554 -0.121 0.000 2.932 202 T HA 0.470 4.819 4.350 -0.002 0.000 0.312 202 T C -0.849 173.838 174.700 -0.022 0.000 1.071 202 T CA 0.207 62.151 62.100 -0.259 0.000 1.128 202 T CB 0.236 68.729 68.868 -0.625 0.000 0.984 202 T HN 0.512 nan 8.240 nan 0.000 0.549 203 Y N 1.914 122.114 120.300 -0.166 0.000 2.562 203 Y HA 0.466 5.014 4.550 -0.002 0.000 0.345 203 Y C -2.674 173.253 175.900 0.045 0.000 1.045 203 Y CA -2.524 55.573 58.100 -0.005 0.000 1.028 203 Y CB 2.155 40.638 38.460 0.038 0.000 1.297 203 Y HN 0.520 nan 8.280 nan 0.000 0.463 204 P HA 0.171 nan 4.420 nan 0.000 0.267 204 P C 0.035 177.337 177.300 0.003 0.000 1.201 204 P CA 2.212 65.246 63.100 -0.109 0.000 0.775 204 P CB 0.470 32.036 31.700 -0.224 0.000 0.854 205 G N 1.300 110.082 108.800 -0.030 0.000 2.137 205 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.237 205 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.237 205 G C 0.283 175.125 174.900 -0.098 0.000 1.002 205 G CA 0.089 45.167 45.100 -0.037 0.000 0.702 205 G HN 0.579 nan 8.290 nan 0.000 0.515 206 S N -1.493 114.078 115.700 -0.215 0.000 3.550 206 S HA -0.148 4.321 4.470 -0.002 0.000 0.372 206 S C 0.625 175.001 174.600 -0.373 0.000 0.966 206 S CA 2.216 60.111 58.200 -0.507 0.000 1.229 206 S CB -1.440 61.541 63.200 -0.364 0.000 0.917 206 S HN 1.906 nan 8.310 nan 0.000 0.496 207 T N -0.927 113.462 114.554 -0.276 0.000 2.591 207 T HA 0.786 5.135 4.350 -0.002 0.000 0.274 207 T C -1.890 172.376 174.700 -0.723 0.000 0.945 207 T CA -0.542 61.352 62.100 -0.343 0.000 1.087 207 T CB 0.943 69.798 68.868 -0.022 0.000 1.416 207 T HN 0.208 nan 8.240 nan 0.000 0.514 208 Y N -0.414 120.001 120.300 0.193 0.000 2.504 208 Y HA 0.749 5.298 4.550 -0.001 0.000 0.344 208 Y C -0.052 175.876 175.900 0.047 0.000 1.023 208 Y CA -0.925 57.255 58.100 0.133 0.000 1.020 208 Y CB 2.210 40.720 38.460 0.084 0.000 1.282 208 Y HN 0.878 nan 8.280 nan 0.000 0.454 209 A N 0.884 123.784 122.820 0.133 0.000 2.572 209 A HA 0.834 5.153 4.320 -0.002 0.000 0.295 209 A C -1.312 176.353 177.584 0.136 0.000 1.072 209 A CA -0.863 51.144 52.037 -0.051 0.000 0.691 209 A CB 1.472 20.098 19.000 -0.622 0.000 1.291 209 A HN 0.519 nan 8.150 nan 0.000 0.404 210 S N 0.621 116.355 115.700 0.056 0.000 2.462 210 S HA 0.752 5.220 4.470 -0.002 0.000 0.294 210 S C -0.511 174.090 174.600 0.002 0.000 1.144 210 S CA -0.334 57.941 58.200 0.125 0.000 1.088 210 S CB 0.418 63.681 63.200 0.105 0.000 1.009 210 S HN 0.515 nan 8.310 nan 0.000 0.484 211 L N 2.825 124.047 121.223 -0.002 0.000 2.327 211 L HA 0.630 4.969 4.340 -0.002 0.000 0.258 211 L C -0.684 176.189 176.870 0.004 0.000 1.024 211 L CA -1.041 53.729 54.840 -0.116 0.000 0.825 211 L CB 1.912 43.723 42.059 -0.413 0.000 1.386 211 L HN 0.491 nan 8.230 nan 0.000 0.417 212 N N 0.514 119.193 118.700 -0.035 0.000 2.238 212 N HA 0.806 5.545 4.740 -0.002 0.000 0.302 212 N C -0.612 174.785 175.510 -0.187 0.000 1.072 212 N CA -0.367 52.680 53.050 -0.006 0.000 0.792 212 N CB 2.691 41.167 38.487 -0.017 0.000 1.425 212 N HN 0.825 nan 8.380 nan 0.000 0.478 213 G N -0.943 107.776 108.800 -0.135 0.000 2.347 213 G HA2 0.016 3.975 3.960 -0.002 0.000 0.303 213 G HA3 0.016 3.975 3.960 -0.002 0.000 0.303 213 G C 0.438 175.462 174.900 0.207 0.000 1.481 213 G CA -0.151 44.806 45.100 -0.237 0.000 0.914 213 G HN 0.414 nan 8.290 nan 0.000 0.638 214 T N -1.768 112.960 114.554 0.290 0.000 3.007 214 T HA -0.007 4.342 4.350 -0.002 0.000 0.270 214 T C 2.280 177.087 174.700 0.179 0.000 1.107 214 T CA 2.164 64.428 62.100 0.273 0.000 1.118 214 T CB -0.078 68.936 68.868 0.245 0.000 0.889 214 T HN 0.476 nan 8.240 nan 0.000 0.506 215 S N 1.297 117.086 115.700 0.148 0.000 2.419 215 S HA 0.040 4.509 4.470 -0.002 0.000 0.233 215 S C 1.705 176.353 174.600 0.081 0.000 1.016 215 S CA 1.181 59.458 58.200 0.130 0.000 0.974 215 S CB -0.376 62.950 63.200 0.210 0.000 0.786 215 S HN 0.392 nan 8.310 nan 0.000 0.492 216 M N 0.577 120.246 119.600 0.116 0.000 2.476 216 M HA 0.292 4.771 4.480 -0.002 0.000 0.262 216 M C 2.063 178.517 176.300 0.256 0.000 1.111 216 M CA 0.517 55.911 55.300 0.157 0.000 1.127 216 M CB -0.532 32.184 32.600 0.194 0.000 1.376 216 M HN 0.279 nan 8.290 nan 0.000 0.465 217 A N -0.599 122.361 122.820 0.234 0.000 1.897 217 A HA -0.086 4.233 4.320 -0.002 0.000 0.215 217 A C 2.234 179.954 177.584 0.227 0.000 1.181 217 A CA 1.945 54.122 52.037 0.233 0.000 0.620 217 A CB -1.130 17.962 19.000 0.153 0.000 0.821 217 A HN 0.409 nan 8.150 nan 0.000 0.443 218 T N 1.104 115.755 114.554 0.161 0.000 2.665 218 T HA -0.108 4.240 4.350 -0.002 0.000 0.268 218 T C -0.291 174.471 174.700 0.103 0.000 1.035 218 T CA 1.852 64.025 62.100 0.122 0.000 1.151 218 T CB -1.180 67.751 68.868 0.105 0.000 0.862 218 T HN 0.497 nan 8.240 nan 0.000 0.438 219 P HA -0.083 nan 4.420 nan 0.000 0.220 219 P C 0.752 178.032 177.300 -0.035 0.000 1.148 219 P CA 1.327 64.422 63.100 -0.008 0.000 0.803 219 P CB -0.198 31.455 31.700 -0.078 0.000 0.782 220 H N -0.741 118.328 119.070 -0.002 0.000 2.421 220 H HA -0.054 4.501 4.556 -0.002 0.000 0.298 220 H C 1.966 177.299 175.328 0.008 0.000 1.087 220 H CA 1.161 57.200 56.048 -0.015 0.000 1.330 220 H CB -0.819 28.916 29.762 -0.045 0.000 1.388 220 H HN -0.061 nan 8.280 nan 0.000 0.526 221 V N 0.255 120.255 119.914 0.143 0.000 2.535 221 V HA -0.114 4.004 4.120 -0.002 0.000 0.246 221 V C 2.512 178.658 176.094 0.087 0.000 1.045 221 V CA 1.218 63.579 62.300 0.103 0.000 1.058 221 V CB -0.759 31.122 31.823 0.097 0.000 0.689 221 V HN 0.555 nan 8.190 nan 0.000 0.461 222 A N 0.826 123.693 122.820 0.079 0.000 1.908 222 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 222 A C 2.391 180.014 177.584 0.065 0.000 1.181 222 A CA 2.165 54.246 52.037 0.074 0.000 0.627 222 A CB -1.220 17.820 19.000 0.067 0.000 0.818 222 A HN 0.522 nan 8.150 nan 0.000 0.445 223 G N -0.744 108.085 108.800 0.047 0.000 2.402 223 G HA2 0.037 3.996 3.960 -0.002 0.000 0.216 223 G HA3 0.037 3.996 3.960 -0.002 0.000 0.216 223 G C 1.751 176.685 174.900 0.057 0.000 1.162 223 G CA 1.375 46.500 45.100 0.042 0.000 0.777 223 G HN 0.829 nan 8.290 nan 0.000 0.539 224 A N 1.245 124.104 122.820 0.065 0.000 1.940 224 A HA 0.216 4.535 4.320 -0.002 0.000 0.219 224 A C 2.810 180.437 177.584 0.072 0.000 1.176 224 A CA 2.257 54.334 52.037 0.067 0.000 0.631 224 A CB -0.772 18.269 19.000 0.068 0.000 0.814 224 A HN 0.799 nan 8.150 nan 0.000 0.446 225 A N -0.062 122.806 122.820 0.080 0.000 1.908 225 A HA 0.095 4.413 4.320 -0.002 0.000 0.218 225 A C 2.509 180.130 177.584 0.061 0.000 1.181 225 A CA 2.246 54.336 52.037 0.088 0.000 0.627 225 A CB -1.038 18.020 19.000 0.098 0.000 0.818 225 A HN 1.117 nan 8.150 nan 0.000 0.445 226 A N -0.272 122.579 122.820 0.052 0.000 1.933 226 A HA -0.030 4.289 4.320 -0.002 0.000 0.218 226 A C 2.154 179.738 177.584 0.000 0.000 1.175 226 A CA 1.456 53.510 52.037 0.027 0.000 0.628 226 A CB -0.593 18.432 19.000 0.042 0.000 0.814 226 A HN 0.494 nan 8.150 nan 0.000 0.444 227 L N -0.598 120.636 121.223 0.019 0.000 2.046 227 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 227 L C 2.473 179.324 176.870 -0.032 0.000 1.077 227 L CA 1.211 56.056 54.840 0.009 0.000 0.747 227 L CB -0.697 41.386 42.059 0.040 0.000 0.896 227 L HN 0.243 nan 8.230 nan 0.000 0.432 228 V N -0.085 119.820 119.914 -0.016 0.000 2.515 228 V HA -0.229 3.889 4.120 -0.002 0.000 0.250 228 V C 2.516 178.497 176.094 -0.188 0.000 1.058 228 V CA 1.666 63.922 62.300 -0.074 0.000 1.064 228 V CB -0.424 31.440 31.823 0.068 0.000 0.675 228 V HN 0.359 nan 8.190 nan 0.000 0.461 229 K N 0.629 120.959 120.400 -0.117 0.000 2.062 229 K HA -0.168 4.151 4.320 -0.002 0.000 0.205 229 K C 2.223 178.702 176.600 -0.202 0.000 1.051 229 K CA 1.589 57.778 56.287 -0.163 0.000 0.941 229 K CB -0.416 32.002 32.500 -0.137 0.000 0.719 229 K HN 0.504 nan 8.250 nan 0.000 0.440 230 Q N 0.121 119.829 119.800 -0.153 0.000 2.084 230 Q HA -0.219 4.120 4.340 -0.002 0.000 0.202 230 Q C 1.745 177.648 176.000 -0.161 0.000 0.978 230 Q CA 1.786 57.508 55.803 -0.135 0.000 0.844 230 Q CB -0.132 28.555 28.738 -0.084 0.000 0.898 230 Q HN 0.110 nan 8.270 nan 0.000 0.426 231 K N 1.004 121.292 120.400 -0.186 0.000 2.057 231 K HA -0.071 4.248 4.320 -0.002 0.000 0.207 231 K C 0.036 176.432 176.600 -0.340 0.000 1.049 231 K CA 1.381 57.534 56.287 -0.224 0.000 0.931 231 K CB 0.205 32.574 32.500 -0.219 0.000 0.714 231 K HN 0.217 nan 8.250 nan 0.000 0.440 232 N N 0.729 119.124 118.700 -0.510 0.000 2.844 232 N HA 0.155 4.893 4.740 -0.002 0.000 0.268 232 N C -2.415 172.803 175.510 -0.487 0.000 1.574 232 N CA -1.091 51.508 53.050 -0.751 0.000 0.838 232 N CB 1.634 39.003 38.487 -1.863 0.000 1.177 232 N HN 0.149 nan 8.380 nan 0.000 0.495 233 P HA -0.101 nan 4.420 nan 0.000 0.225 233 P C 1.230 178.499 177.300 -0.052 0.000 1.148 233 P CA 1.017 64.029 63.100 -0.147 0.000 0.779 233 P CB 0.312 31.945 31.700 -0.112 0.000 0.780 234 S N -3.438 112.259 115.700 -0.006 0.000 2.527 234 S HA -0.015 4.454 4.470 -0.002 0.000 0.222 234 S C 0.536 175.293 174.600 0.262 0.000 0.985 234 S CA -0.516 57.753 58.200 0.115 0.000 0.921 234 S CB -0.825 62.454 63.200 0.133 0.000 0.772 234 S HN -0.032 nan 8.310 nan 0.000 0.529 235 W N 3.981 125.261 121.300 -0.032 0.000 2.170 235 W HA 0.536 5.195 4.660 -0.002 0.000 0.336 235 W C 1.056 177.570 176.519 -0.007 0.000 1.283 235 W CA -1.460 55.869 57.345 -0.026 0.000 1.224 235 W CB 0.321 29.756 29.460 -0.042 0.000 1.132 235 W HN 0.301 nan 8.180 nan 0.000 0.571 236 S N 1.831 117.648 115.700 0.196 0.000 2.669 236 S HA 0.106 4.575 4.470 -0.002 0.000 0.270 236 S C 1.259 175.939 174.600 0.132 0.000 1.225 236 S CA -0.152 58.121 58.200 0.122 0.000 0.991 236 S CB 0.862 64.092 63.200 0.051 0.000 0.987 236 S HN 0.520 nan 8.310 nan 0.000 0.552 237 N N 1.173 119.936 118.700 0.106 0.000 2.094 237 N HA -0.167 4.572 4.740 -0.002 0.000 0.191 237 N C 1.429 176.989 175.510 0.083 0.000 1.023 237 N CA 1.936 55.047 53.050 0.102 0.000 0.857 237 N CB -1.493 37.044 38.487 0.084 0.000 1.013 237 N HN 0.411 nan 8.380 nan 0.000 0.426 238 V N 0.941 120.884 119.914 0.048 0.000 2.427 238 V HA -0.185 3.934 4.120 -0.002 0.000 0.248 238 V C 2.628 178.720 176.094 -0.004 0.000 1.051 238 V CA 1.678 63.992 62.300 0.022 0.000 1.048 238 V CB -0.765 31.059 31.823 0.001 0.000 0.666 238 V HN 0.341 nan 8.190 nan 0.000 0.456 239 Q N -0.434 119.341 119.800 -0.042 0.000 2.079 239 Q HA -0.136 4.203 4.340 -0.002 0.000 0.200 239 Q C 2.278 178.269 176.000 -0.015 0.000 0.974 239 Q CA 1.735 57.426 55.803 -0.186 0.000 0.840 239 Q CB -0.205 28.265 28.738 -0.446 0.000 0.898 239 Q HN 0.576 nan 8.270 nan 0.000 0.430 240 I N 0.383 121.073 120.570 0.200 0.000 2.179 240 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 240 I C 2.667 178.919 176.117 0.225 0.000 1.088 240 I CA 1.174 62.670 61.300 0.326 0.000 1.357 240 I CB -0.336 37.821 38.000 0.262 0.000 1.051 240 I HN 0.167 nan 8.210 nan 0.000 0.409 241 R N 1.271 121.856 120.500 0.142 0.000 2.083 241 R HA -0.206 4.133 4.340 -0.002 0.000 0.237 241 R C 2.061 178.418 176.300 0.095 0.000 1.137 241 R CA 2.030 58.194 56.100 0.108 0.000 0.951 241 R CB -0.196 30.151 30.300 0.079 0.000 0.851 241 R HN 0.341 nan 8.270 nan 0.000 0.434 242 N N -0.157 118.587 118.700 0.074 0.000 2.244 242 N HA -0.174 4.565 4.740 -0.002 0.000 0.183 242 N C 1.578 177.145 175.510 0.096 0.000 1.016 242 N CA 1.046 54.129 53.050 0.053 0.000 0.866 242 N CB -0.440 38.050 38.487 0.006 0.000 0.980 242 N HN 0.449 nan 8.380 nan 0.000 0.430 243 H N 0.698 119.794 119.070 0.044 0.000 2.363 243 H HA 0.075 4.630 4.556 -0.002 0.000 0.301 243 H C 1.962 177.351 175.328 0.103 0.000 1.074 243 H CA 0.763 56.870 56.048 0.100 0.000 1.354 243 H CB 0.187 30.109 29.762 0.266 0.000 1.397 243 H HN 0.103 nan 8.280 nan 0.000 0.516 244 L N 0.571 121.873 121.223 0.132 0.000 2.083 244 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 244 L C 2.604 179.476 176.870 0.003 0.000 1.083 244 L CA 1.317 56.189 54.840 0.052 0.000 0.752 244 L CB -0.196 41.920 42.059 0.094 0.000 0.899 244 L HN 0.219 nan 8.230 nan 0.000 0.433 245 K N -0.359 120.054 120.400 0.021 0.000 2.103 245 K HA -0.084 4.235 4.320 -0.002 0.000 0.204 245 K C 1.805 178.393 176.600 -0.020 0.000 1.052 245 K CA 0.981 57.273 56.287 0.009 0.000 0.945 245 K CB -0.124 32.390 32.500 0.024 0.000 0.722 245 K HN 0.244 nan 8.250 nan 0.000 0.443 246 N N 0.414 119.089 118.700 -0.041 0.000 2.396 246 N HA -0.088 4.651 4.740 -0.002 0.000 0.180 246 N C 1.461 176.910 175.510 -0.101 0.000 1.028 246 N CA 1.506 54.522 53.050 -0.057 0.000 0.893 246 N CB -0.014 38.450 38.487 -0.038 0.000 0.967 246 N HN 0.331 nan 8.380 nan 0.000 0.440 247 T N -2.976 111.480 114.554 -0.164 0.000 3.092 247 T HA 0.514 4.863 4.350 -0.002 0.000 0.258 247 T C 0.621 175.271 174.700 -0.084 0.000 1.031 247 T CA -0.504 61.505 62.100 -0.152 0.000 0.925 247 T CB 0.180 68.891 68.868 -0.260 0.000 1.036 247 T HN 0.105 nan 8.240 nan 0.000 0.544 248 A N 1.558 124.344 122.820 -0.057 0.000 2.386 248 A HA 0.534 4.853 4.320 -0.002 0.000 0.248 248 A C 0.533 178.094 177.584 -0.038 0.000 1.082 248 A CA -0.327 51.689 52.037 -0.036 0.000 0.789 248 A CB -0.040 18.951 19.000 -0.016 0.000 1.025 248 A HN 0.362 nan 8.150 nan 0.000 0.490 249 T N 1.979 116.507 114.554 -0.043 0.000 2.761 249 T HA 0.288 4.637 4.350 -0.002 0.000 0.296 249 T C 0.650 175.311 174.700 -0.065 0.000 0.934 249 T CA 0.296 62.365 62.100 -0.051 0.000 1.091 249 T CB 0.453 69.287 68.868 -0.056 0.000 0.896 249 T HN 0.771 nan 8.240 nan 0.000 0.515 250 S N 3.059 118.726 115.700 -0.056 0.000 2.533 250 S HA 0.186 4.655 4.470 -0.002 0.000 0.282 250 S C 0.902 175.430 174.600 -0.121 0.000 1.304 250 S CA -0.560 57.604 58.200 -0.060 0.000 1.063 250 S CB -0.029 63.152 63.200 -0.031 0.000 0.881 250 S HN 0.643 nan 8.310 nan 0.000 0.493 251 L N 4.663 125.764 121.223 -0.203 0.000 2.858 251 L HA 0.423 4.762 4.340 -0.002 0.000 0.251 251 L C 1.185 177.880 176.870 -0.293 0.000 1.149 251 L CA 0.153 54.749 54.840 -0.406 0.000 0.955 251 L CB -0.396 41.117 42.059 -0.909 0.000 1.289 251 L HN 0.981 nan 8.230 nan 0.000 0.542 252 G N -0.324 108.460 108.800 -0.027 0.000 2.225 252 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.203 252 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.203 252 G C -0.658 174.378 174.900 0.226 0.000 1.335 252 G CA -0.243 44.938 45.100 0.135 0.000 1.183 252 G HN -0.111 nan 8.290 nan 0.000 0.488 253 S N 0.486 116.325 115.700 0.233 0.000 2.673 253 S HA 0.324 4.792 4.470 -0.002 0.000 0.308 253 S C 1.847 176.514 174.600 0.112 0.000 1.246 253 S CA 1.175 59.434 58.200 0.099 0.000 1.077 253 S CB 0.230 63.412 63.200 -0.030 0.000 0.814 253 S HN 0.911 nan 8.310 nan 0.000 0.503 254 T N 4.716 119.315 114.554 0.075 0.000 2.881 254 T HA -0.128 4.221 4.350 -0.002 0.000 0.270 254 T C 1.795 176.518 174.700 0.038 0.000 1.068 254 T CA 1.560 63.700 62.100 0.067 0.000 1.131 254 T CB -0.418 68.478 68.868 0.046 0.000 0.871 254 T HN 0.745 nan 8.240 nan 0.000 0.479 255 N N 0.887 119.596 118.700 0.016 0.000 2.166 255 N HA -0.007 4.732 4.740 -0.002 0.000 0.186 255 N C 1.559 177.079 175.510 0.018 0.000 1.019 255 N CA 1.105 54.176 53.050 0.036 0.000 0.856 255 N CB -0.295 38.221 38.487 0.048 0.000 0.993 255 N HN 0.362 nan 8.380 nan 0.000 0.426 256 L N -1.854 119.241 121.223 -0.213 0.000 2.298 256 L HA 0.059 4.398 4.340 -0.002 0.000 0.209 256 L C 0.820 177.356 176.870 -0.557 0.000 1.084 256 L CA 0.561 55.061 54.840 -0.567 0.000 0.816 256 L CB -0.023 41.386 42.059 -1.083 0.000 0.967 256 L HN 0.200 nan 8.230 nan 0.000 0.460 257 Y N -0.906 119.386 120.300 -0.014 0.000 2.471 257 Y HA 0.416 4.965 4.550 -0.002 0.000 0.249 257 Y C 1.591 177.496 175.900 0.007 0.000 1.116 257 Y CA -0.039 58.055 58.100 -0.010 0.000 1.240 257 Y CB -0.033 38.412 38.460 -0.025 0.000 1.251 257 Y HN 0.130 nan 8.280 nan 0.000 0.527 258 G N 0.716 109.590 108.800 0.123 0.000 2.596 258 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.295 258 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.295 258 G C 1.389 176.343 174.900 0.091 0.000 1.240 258 G CA 0.638 45.791 45.100 0.088 0.000 0.985 258 G HN 0.219 nan 8.290 nan 0.000 0.555 259 S N 1.393 117.132 115.700 0.065 0.000 2.469 259 S HA 0.340 4.809 4.470 -0.002 0.000 0.238 259 S C 1.458 176.081 174.600 0.038 0.000 0.998 259 S CA 1.909 60.135 58.200 0.044 0.000 0.957 259 S CB -0.708 62.509 63.200 0.028 0.000 0.764 259 S HN 2.415 nan 8.310 nan 0.000 0.514 260 G N 0.438 109.273 108.800 0.059 0.000 2.352 260 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.324 260 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.324 260 G C -1.225 173.675 174.900 -0.001 0.000 1.249 260 G CA -0.647 44.459 45.100 0.010 0.000 1.053 260 G HN 0.306 nan 8.290 nan 0.000 0.492 261 L N 0.768 121.962 121.223 -0.050 0.000 2.360 261 L HA 0.659 4.997 4.340 -0.002 0.000 0.276 261 L C 1.131 177.985 176.870 -0.027 0.000 1.121 261 L CA -0.158 54.657 54.840 -0.042 0.000 0.845 261 L CB 1.185 43.202 42.059 -0.070 0.000 1.143 261 L HN 1.228 nan 8.230 nan 0.000 0.452 262 V N 6.231 126.136 119.914 -0.014 0.000 2.788 262 V HA 0.138 4.257 4.120 -0.002 0.000 0.307 262 V C -0.124 175.960 176.094 -0.016 0.000 1.069 262 V CA 0.080 62.378 62.300 -0.004 0.000 1.173 262 V CB 0.678 32.512 31.823 0.018 0.000 0.925 262 V HN 1.012 nan 8.190 nan 0.000 0.492 263 N N 4.769 123.461 118.700 -0.015 0.000 2.577 263 N HA 0.473 5.212 4.740 -0.002 0.000 0.275 263 N C 0.289 175.792 175.510 -0.011 0.000 1.091 263 N CA 0.109 53.147 53.050 -0.020 0.000 0.843 263 N CB 1.679 40.149 38.487 -0.028 0.000 1.295 263 N HN 0.697 nan 8.380 nan 0.000 0.530 264 A N 2.461 125.277 122.820 -0.008 0.000 2.015 264 A HA -0.094 4.225 4.320 -0.002 0.000 0.219 264 A C 1.752 179.331 177.584 -0.009 0.000 1.163 264 A CA 0.994 53.031 52.037 -0.000 0.000 0.646 264 A CB -0.264 18.730 19.000 -0.009 0.000 0.806 264 A HN 0.707 nan 8.150 nan 0.000 0.448 265 E N 0.836 121.023 120.200 -0.021 0.000 2.028 265 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 265 E C 2.115 178.714 176.600 -0.002 0.000 0.988 265 E CA 1.475 57.864 56.400 -0.018 0.000 0.799 265 E CB -0.412 29.273 29.700 -0.024 0.000 0.755 265 E HN 0.428 nan 8.360 nan 0.000 0.447 266 A N 1.010 123.825 122.820 -0.008 0.000 2.015 266 A HA 0.066 4.385 4.320 -0.002 0.000 0.219 266 A C 2.328 179.917 177.584 0.008 0.000 1.163 266 A CA 1.665 53.698 52.037 -0.006 0.000 0.646 266 A CB -0.491 18.493 19.000 -0.028 0.000 0.806 266 A HN 0.347 nan 8.150 nan 0.000 0.448 267 A N -0.407 122.418 122.820 0.010 0.000 2.119 267 A HA 0.045 4.364 4.320 -0.002 0.000 0.217 267 A C 2.003 179.700 177.584 0.189 0.000 1.153 267 A CA 1.914 53.992 52.037 0.069 0.000 0.692 267 A CB -0.694 18.346 19.000 0.066 0.000 0.799 267 A HN 0.721 nan 8.150 nan 0.000 0.458 268 T N -3.558 111.051 114.554 0.091 0.000 3.085 268 T HA 0.317 4.665 4.350 -0.002 0.000 0.264 268 T C 0.702 175.425 174.700 0.038 0.000 1.019 268 T CA -0.385 61.744 62.100 0.048 0.000 0.910 268 T CB -0.101 68.774 68.868 0.011 0.000 1.059 268 T HN 0.390 nan 8.240 nan 0.000 0.542 269 R N 0.000 120.539 120.500 0.065 0.000 2.786 269 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 269 R CA 0.000 56.131 56.100 0.052 0.000 0.921 269 R CB 0.000 30.332 30.300 0.053 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535