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 1ylr_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKMLDASHV VVFCAKTAMD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADMHRKD LHDDAEWMAK QVYLNVGNFL DATA SEQUENCE LGVAALGLDA VPIEGFDAAI LDAEFGLKEK GYTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPQN ITLTEV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.293 176.300 -0.011 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 3 I N 3.982 124.545 120.570 -0.012 0.000 2.676 3 I HA -0.088 4.067 4.170 -0.025 0.000 0.259 3 I C 1.791 177.902 176.117 -0.010 0.000 1.194 3 I CA 0.770 62.062 61.300 -0.013 0.000 1.473 3 I CB 0.088 38.080 38.000 -0.013 0.000 1.096 3 I HN 0.510 nan 8.210 nan 0.000 0.443 4 I N -0.533 120.033 120.570 -0.006 0.000 2.252 4 I HA -0.224 3.931 4.170 -0.025 0.000 0.245 4 I C 2.630 178.744 176.117 -0.004 0.000 1.102 4 I CA 1.339 62.637 61.300 -0.003 0.000 1.385 4 I CB -1.704 36.296 38.000 -0.001 0.000 1.064 4 I HN 0.240 nan 8.210 nan 0.000 0.414 5 S N 0.787 116.484 115.700 -0.005 0.000 2.365 5 S HA -0.147 4.308 4.470 -0.025 0.000 0.225 5 S C 2.245 176.841 174.600 -0.006 0.000 1.039 5 S CA 1.643 59.840 58.200 -0.005 0.000 1.033 5 S CB -0.279 62.918 63.200 -0.005 0.000 0.887 5 S HN 0.221 nan 8.310 nan 0.000 0.447 6 V N 2.058 121.966 119.914 -0.010 0.000 2.287 6 V HA -0.194 3.911 4.120 -0.025 0.000 0.248 6 V C 2.849 178.936 176.094 -0.012 0.000 1.053 6 V CA 1.963 64.255 62.300 -0.014 0.000 1.027 6 V CB -1.410 30.399 31.823 -0.024 0.000 0.646 6 V HN 0.630 nan 8.190 nan 0.000 0.447 7 A N -0.528 122.286 122.820 -0.010 0.000 1.933 7 A HA -0.128 4.177 4.320 -0.025 0.000 0.218 7 A C 2.189 179.772 177.584 -0.001 0.000 1.175 7 A CA 1.715 53.747 52.037 -0.007 0.000 0.628 7 A CB -0.507 18.491 19.000 -0.004 0.000 0.814 7 A HN 0.521 nan 8.150 nan 0.000 0.444 8 L N -1.380 119.843 121.223 0.000 0.000 2.217 8 L HA -0.081 4.244 4.340 -0.025 0.000 0.211 8 L C 2.238 179.110 176.870 0.003 0.000 1.107 8 L CA 1.259 56.100 54.840 0.002 0.000 0.783 8 L CB -0.174 41.885 42.059 -0.000 0.000 0.919 8 L HN 0.318 nan 8.230 nan 0.000 0.442 9 K N -0.079 120.323 120.400 0.005 0.000 2.352 9 K HA 0.062 4.367 4.320 -0.025 0.000 0.194 9 K C 0.568 177.191 176.600 0.037 0.000 1.038 9 K CA -0.238 56.054 56.287 0.009 0.000 1.023 9 K CB 0.319 32.823 32.500 0.006 0.000 0.840 9 K HN 0.291 nan 8.250 nan 0.000 0.519 10 R N 1.885 122.404 120.500 0.032 0.000 2.738 10 R HA 0.099 4.424 4.340 -0.025 0.000 0.268 10 R C -0.055 176.299 176.300 0.090 0.000 1.062 10 R CA -0.158 55.965 56.100 0.039 0.000 1.158 10 R CB 0.182 30.470 30.300 -0.021 0.000 1.046 10 R HN 0.071 nan 8.270 nan 0.000 0.493 11 H N -1.473 117.546 119.070 -0.085 0.000 3.017 11 H HA 0.267 4.808 4.556 -0.025 0.000 0.346 11 H C -1.492 173.776 175.328 -0.100 0.000 1.286 11 H CA -1.071 54.920 56.048 -0.095 0.000 1.120 11 H CB 1.260 30.942 29.762 -0.134 0.000 1.860 11 H HN 0.572 nan 8.280 nan 0.000 0.542 12 S N 1.562 117.168 115.700 -0.156 0.000 2.430 12 S HA 0.147 4.602 4.470 -0.025 0.000 0.282 12 S C -0.091 174.328 174.600 -0.302 0.000 1.186 12 S CA -0.199 57.884 58.200 -0.195 0.000 1.060 12 S CB -0.112 63.062 63.200 -0.044 0.000 0.966 12 S HN 0.513 nan 8.310 nan 0.000 0.501 13 T N 5.037 119.305 114.554 -0.476 0.000 2.834 13 T HA 0.119 4.454 4.350 -0.025 0.000 0.298 13 T C 1.179 175.673 174.700 -0.343 0.000 0.966 13 T CA -0.368 61.423 62.100 -0.514 0.000 1.141 13 T CB 0.479 68.852 68.868 -0.825 0.000 0.905 13 T HN 0.391 nan 8.240 nan 0.000 0.535 14 K N 1.241 121.439 120.400 -0.337 0.000 2.361 14 K HA 0.403 4.708 4.320 -0.025 0.000 0.194 14 K C 0.445 176.983 176.600 -0.104 0.000 1.032 14 K CA 0.074 56.215 56.287 -0.243 0.000 1.048 14 K CB 0.763 32.912 32.500 -0.585 0.000 0.842 14 K HN 0.651 nan 8.250 nan 0.000 0.526 15 A N 0.796 123.503 122.820 -0.188 0.000 2.513 15 A HA 0.641 4.946 4.320 -0.025 0.000 0.296 15 A C -1.447 176.037 177.584 -0.166 0.000 1.052 15 A CA -0.722 51.292 52.037 -0.038 0.000 0.714 15 A CB 0.640 19.662 19.000 0.036 0.000 1.279 15 A HN 0.012 nan 8.150 nan 0.000 0.397 16 F N 0.935 120.920 119.950 0.058 0.000 2.470 16 F HA 0.482 4.993 4.527 -0.027 0.000 0.329 16 F C 0.433 176.264 175.800 0.052 0.000 1.072 16 F CA -0.318 57.718 58.000 0.060 0.000 0.989 16 F CB 1.630 40.653 39.000 0.037 0.000 1.193 16 F HN 0.564 nan 8.300 nan 0.000 0.481 17 D N 1.588 122.129 120.400 0.235 0.000 2.380 17 D HA 0.304 4.929 4.640 -0.025 0.000 0.230 17 D C 0.761 177.153 176.300 0.154 0.000 1.154 17 D CA 0.006 54.092 54.000 0.143 0.000 0.859 17 D CB 1.514 42.358 40.800 0.075 0.000 1.045 17 D HN 0.626 nan 8.370 nan 0.000 0.495 18 A N 3.036 125.926 122.820 0.117 0.000 2.019 18 A HA -0.165 4.140 4.320 -0.025 0.000 0.219 18 A C 2.043 179.666 177.584 0.064 0.000 1.164 18 A CA 1.729 53.815 52.037 0.081 0.000 0.644 18 A CB -0.364 18.668 19.000 0.054 0.000 0.805 18 A HN 0.589 nan 8.150 nan 0.000 0.449 19 S N -0.732 115.002 115.700 0.057 0.000 2.522 19 S HA 0.038 4.493 4.470 -0.025 0.000 0.227 19 S C 0.696 175.324 174.600 0.046 0.000 0.986 19 S CA 0.360 58.584 58.200 0.039 0.000 0.929 19 S CB -0.203 63.010 63.200 0.022 0.000 0.769 19 S HN 0.491 nan 8.310 nan 0.000 0.529 20 K N 2.318 122.766 120.400 0.080 0.000 2.296 20 K HA 0.300 4.604 4.320 -0.025 0.000 0.257 20 K C -0.539 176.182 176.600 0.202 0.000 1.088 20 K CA -0.450 55.899 56.287 0.103 0.000 0.980 20 K CB 0.646 33.200 32.500 0.090 0.000 1.430 20 K HN 0.112 nan 8.250 nan 0.000 0.441 21 K N 1.980 122.463 120.400 0.139 0.000 2.118 21 K HA 0.237 4.542 4.320 -0.025 0.000 0.264 21 K C 0.300 176.994 176.600 0.157 0.000 1.000 21 K CA -0.920 55.456 56.287 0.147 0.000 0.929 21 K CB 0.863 33.425 32.500 0.105 0.000 1.021 21 K HN 0.217 nan 8.250 nan 0.000 0.463 22 L N 1.514 122.800 121.223 0.106 0.000 2.506 22 L HA -0.036 4.289 4.340 -0.025 0.000 0.281 22 L C 1.196 178.075 176.870 0.015 0.000 1.228 22 L CA 0.698 55.531 54.840 -0.012 0.000 0.850 22 L CB -0.166 41.722 42.059 -0.284 0.000 1.110 22 L HN 0.760 nan 8.230 nan 0.000 0.496 23 T N 0.396 114.950 114.554 -0.000 0.000 2.860 23 T HA 0.214 4.549 4.350 -0.025 0.000 0.299 23 T C -1.740 172.947 174.700 -0.021 0.000 1.045 23 T CA -1.363 60.736 62.100 -0.001 0.000 1.071 23 T CB 0.623 69.487 68.868 -0.006 0.000 0.985 23 T HN 0.455 nan 8.240 nan 0.000 0.537 24 P HA -0.154 nan 4.420 nan 0.000 0.216 24 P C 1.562 178.845 177.300 -0.030 0.000 1.157 24 P CA 1.236 64.331 63.100 -0.009 0.000 0.880 24 P CB 0.063 31.762 31.700 -0.001 0.000 0.791 25 E N 0.083 120.264 120.200 -0.032 0.000 2.038 25 E HA -0.246 4.089 4.350 -0.025 0.000 0.195 25 E C 2.113 178.674 176.600 -0.065 0.000 1.000 25 E CA 1.757 58.132 56.400 -0.042 0.000 0.803 25 E CB -0.927 28.751 29.700 -0.036 0.000 0.750 25 E HN 0.247 nan 8.360 nan 0.000 0.448 26 Q N -0.444 119.309 119.800 -0.079 0.000 2.096 26 Q HA -0.173 4.152 4.340 -0.025 0.000 0.204 26 Q C 2.208 178.107 176.000 -0.167 0.000 0.982 26 Q CA 1.618 57.350 55.803 -0.117 0.000 0.850 26 Q CB -0.325 28.342 28.738 -0.119 0.000 0.901 26 Q HN 0.422 nan 8.270 nan 0.000 0.422 27 A N 0.995 123.702 122.820 -0.190 0.000 1.940 27 A HA -0.218 4.087 4.320 -0.025 0.000 0.219 27 A C 1.923 179.437 177.584 -0.117 0.000 1.176 27 A CA 1.374 53.271 52.037 -0.234 0.000 0.631 27 A CB -0.269 18.651 19.000 -0.134 0.000 0.814 27 A HN 0.207 nan 8.150 nan 0.000 0.446 28 E N -0.190 119.964 120.200 -0.077 0.000 2.112 28 E HA -0.144 4.191 4.350 -0.025 0.000 0.190 28 E C 2.205 178.769 176.600 -0.060 0.000 0.979 28 E CA 1.070 57.438 56.400 -0.054 0.000 0.814 28 E CB -0.367 29.312 29.700 -0.036 0.000 0.762 28 E HN 0.786 nan 8.360 nan 0.000 0.460 29 Q N 0.472 120.228 119.800 -0.075 0.000 2.124 29 Q HA -0.120 4.205 4.340 -0.025 0.000 0.202 29 Q C 2.470 178.427 176.000 -0.072 0.000 0.977 29 Q CA 1.446 57.204 55.803 -0.075 0.000 0.850 29 Q CB -0.385 28.299 28.738 -0.089 0.000 0.901 29 Q HN 0.439 nan 8.270 nan 0.000 0.429 30 I N -1.481 119.040 120.570 -0.082 0.000 2.394 30 I HA -0.223 3.932 4.170 -0.025 0.000 0.251 30 I C 1.737 177.861 176.117 0.012 0.000 1.136 30 I CA 1.329 62.628 61.300 -0.001 0.000 1.425 30 I CB -0.247 37.767 38.000 0.023 0.000 1.079 30 I HN -0.026 nan 8.210 nan 0.000 0.425 31 K N 1.093 121.447 120.400 -0.078 0.000 2.057 31 K HA -0.081 4.224 4.320 -0.025 0.000 0.206 31 K C 2.135 178.671 176.600 -0.108 0.000 1.050 31 K CA 2.015 58.213 56.287 -0.149 0.000 0.935 31 K CB -0.430 32.004 32.500 -0.110 0.000 0.715 31 K HN 0.387 nan 8.250 nan 0.000 0.439 32 T N 2.321 116.861 114.554 -0.022 0.000 2.684 32 T HA -0.128 4.207 4.350 -0.025 0.000 0.267 32 T C 1.921 176.678 174.700 0.095 0.000 1.036 32 T CA 1.131 63.276 62.100 0.074 0.000 1.148 32 T CB -0.249 68.628 68.868 0.015 0.000 0.863 32 T HN 0.107 nan 8.240 nan 0.000 0.436 33 L N 0.359 121.597 121.223 0.025 0.000 2.012 33 L HA -0.102 4.222 4.340 -0.025 0.000 0.210 33 L C 2.528 179.377 176.870 -0.035 0.000 1.073 33 L CA 1.246 56.116 54.840 0.051 0.000 0.748 33 L CB -0.665 41.447 42.059 0.087 0.000 0.891 33 L HN 0.261 nan 8.230 nan 0.000 0.431 34 L N -0.692 120.374 121.223 -0.262 0.000 2.042 34 L HA -0.282 4.043 4.340 -0.025 0.000 0.210 34 L C 2.733 179.229 176.870 -0.623 0.000 1.076 34 L CA 1.545 55.891 54.840 -0.824 0.000 0.749 34 L CB -0.563 40.556 42.059 -1.566 0.000 0.893 34 L HN 0.395 nan 8.230 nan 0.000 0.432 35 Q N -0.519 119.102 119.800 -0.298 0.000 2.079 35 Q HA -0.212 4.113 4.340 -0.025 0.000 0.200 35 Q C 1.774 177.720 176.000 -0.089 0.000 0.974 35 Q CA 1.700 57.439 55.803 -0.108 0.000 0.840 35 Q CB -0.052 28.628 28.738 -0.097 0.000 0.898 35 Q HN 0.511 nan 8.270 nan 0.000 0.430 36 Y N 0.326 120.641 120.300 0.024 0.000 2.466 36 Y HA 0.202 4.737 4.550 -0.025 0.000 0.272 36 Y C 0.797 176.758 175.900 0.103 0.000 1.169 36 Y CA -0.109 58.035 58.100 0.072 0.000 1.285 36 Y CB 0.580 39.056 38.460 0.027 0.000 1.078 36 Y HN -0.009 nan 8.280 nan 0.000 0.523 37 S N 2.493 118.295 115.700 0.169 0.000 2.558 37 S HA 0.040 4.495 4.470 -0.025 0.000 0.291 37 S C -2.015 172.783 174.600 0.331 0.000 1.306 37 S CA -1.301 57.010 58.200 0.186 0.000 1.056 37 S CB 0.273 63.494 63.200 0.036 0.000 0.836 37 S HN 0.107 nan 8.310 nan 0.000 0.504 38 P HA 0.365 nan 4.420 nan 0.000 0.276 38 P C -1.190 176.284 177.300 0.290 0.000 1.261 38 P CA -0.475 62.763 63.100 0.230 0.000 0.800 38 P CB 0.859 32.647 31.700 0.147 0.000 1.066 39 S N -2.127 113.659 115.700 0.143 0.000 2.552 39 S HA 0.290 4.745 4.470 -0.025 0.000 0.272 39 S C -0.591 173.983 174.600 -0.043 0.000 1.150 39 S CA -0.863 57.356 58.200 0.031 0.000 0.849 39 S CB 0.621 63.708 63.200 -0.189 0.000 1.113 39 S HN 0.436 nan 8.310 nan 0.000 0.458 40 S N 2.080 117.735 115.700 -0.075 0.000 2.575 40 S HA 0.338 4.793 4.470 -0.025 0.000 0.295 40 S C 1.350 175.936 174.600 -0.024 0.000 1.267 40 S CA 1.197 59.386 58.200 -0.018 0.000 1.074 40 S CB -0.980 62.304 63.200 0.141 0.000 0.829 40 S HN 2.478 nan 8.310 nan 0.000 0.497 41 T N 2.060 116.591 114.554 -0.038 0.000 4.242 41 T HA -0.322 4.013 4.350 -0.025 0.000 0.327 41 T C 0.349 175.052 174.700 0.006 0.000 0.837 41 T CA 1.557 63.657 62.100 0.001 0.000 1.949 41 T CB -2.711 66.221 68.868 0.107 0.000 1.943 41 T HN 1.271 nan 8.240 nan 0.000 0.863 42 N N -0.201 118.480 118.700 -0.031 0.000 2.708 42 N HA -0.248 4.477 4.740 -0.025 0.000 0.249 42 N C 1.098 176.539 175.510 -0.115 0.000 1.097 42 N CA 1.854 54.869 53.050 -0.058 0.000 0.710 42 N CB -1.450 37.026 38.487 -0.019 0.000 1.032 42 N HN 1.225 nan 8.380 nan 0.000 0.551 43 S N -0.966 114.641 115.700 -0.155 0.000 2.423 43 S HA -0.161 4.294 4.470 -0.025 0.000 0.231 43 S C 0.726 175.186 174.600 -0.233 0.000 1.014 43 S CA 1.135 59.251 58.200 -0.141 0.000 0.965 43 S CB -0.216 62.847 63.200 -0.228 0.000 0.785 43 S HN 0.530 nan 8.310 nan 0.000 0.495 44 Q N 1.264 120.675 119.800 -0.647 0.000 2.423 44 Q HA -0.111 4.214 4.340 -0.025 0.000 0.332 44 Q C -2.293 173.065 176.000 -1.071 0.000 1.355 44 Q CA 0.512 55.507 55.803 -1.347 0.000 0.947 44 Q CB -1.525 26.830 28.738 -0.639 0.000 1.189 44 Q HN 0.596 nan 8.270 nan 0.000 0.418 45 P HA 0.065 nan 4.420 nan 0.000 0.212 45 P C -1.003 176.143 177.300 -0.256 0.000 1.816 45 P CA 0.231 63.032 63.100 -0.498 0.000 0.944 45 P CB -0.708 30.718 31.700 -0.456 0.000 1.896 46 W N -0.197 121.031 121.300 -0.121 0.000 3.083 46 W HA 0.688 5.332 4.660 -0.026 0.000 0.333 46 W C -1.799 174.417 176.519 -0.506 0.000 1.217 46 W CA -1.493 55.675 57.345 -0.294 0.000 1.170 46 W CB 0.237 29.468 29.460 -0.380 0.000 1.437 46 W HN 0.011 nan 8.180 nan 0.000 0.557 47 H N 0.292 118.979 119.070 -0.638 0.000 2.851 47 H HA 0.705 5.245 4.556 -0.026 0.000 0.372 47 H C -1.799 172.896 175.328 -1.055 0.000 1.158 47 H CA -1.188 54.306 56.048 -0.923 0.000 1.159 47 H CB 1.547 30.564 29.762 -1.240 0.000 1.757 47 H HN 0.286 nan 8.280 nan 0.000 0.546 48 F N 3.880 123.374 119.950 -0.760 0.000 2.482 48 F HA 0.449 4.961 4.527 -0.026 0.000 0.331 48 F C -0.399 175.070 175.800 -0.552 0.000 1.115 48 F CA -0.824 56.773 58.000 -0.673 0.000 0.955 48 F CB 1.178 39.723 39.000 -0.758 0.000 1.136 48 F HN 0.276 nan 8.300 nan 0.000 0.452 49 I N 3.577 123.969 120.570 -0.297 0.000 2.321 49 I HA 0.400 4.555 4.170 -0.025 0.000 0.291 49 I C -0.831 175.107 176.117 -0.299 0.000 0.998 49 I CA -0.838 60.279 61.300 -0.305 0.000 1.227 49 I CB 1.468 39.171 38.000 -0.495 0.000 1.368 49 I HN 0.248 nan 8.210 nan 0.000 0.466 50 V N 6.310 126.090 119.914 -0.223 0.000 2.311 50 V HA 0.493 4.598 4.120 -0.025 0.000 0.275 50 V C 0.427 176.431 176.094 -0.151 0.000 1.022 50 V CA -0.573 61.617 62.300 -0.183 0.000 0.830 50 V CB 1.231 32.976 31.823 -0.130 0.000 1.012 50 V HN 0.816 nan 8.190 nan 0.000 0.452 51 A N 3.737 126.455 122.820 -0.170 0.000 2.252 51 A HA 0.619 4.924 4.320 -0.025 0.000 0.309 51 A C 0.883 178.323 177.584 -0.240 0.000 1.285 51 A CA 0.167 52.111 52.037 -0.154 0.000 0.900 51 A CB 0.671 19.596 19.000 -0.124 0.000 1.157 51 A HN 1.026 nan 8.150 nan 0.000 0.536 52 S N 0.890 116.422 115.700 -0.280 0.000 2.632 52 S HA 0.138 4.593 4.470 -0.025 0.000 0.237 52 S C 0.741 175.186 174.600 -0.259 0.000 1.037 52 S CA 0.527 58.449 58.200 -0.464 0.000 1.009 52 S CB -0.419 62.374 63.200 -0.678 0.000 0.974 52 S HN 1.023 nan 8.310 nan 0.000 0.544 53 T N -0.359 114.104 114.554 -0.151 0.000 2.927 53 T HA 0.505 4.840 4.350 -0.025 0.000 0.281 53 T C 0.764 175.421 174.700 -0.073 0.000 0.998 53 T CA -0.586 61.459 62.100 -0.092 0.000 1.019 53 T CB 1.211 70.045 68.868 -0.057 0.000 1.061 53 T HN -0.121 nan 8.240 nan 0.000 0.518 54 E N 0.648 120.817 120.200 -0.052 0.000 2.058 54 E HA -0.181 4.154 4.350 -0.025 0.000 0.194 54 E C 1.858 178.442 176.600 -0.027 0.000 0.997 54 E CA 1.511 57.889 56.400 -0.037 0.000 0.801 54 E CB -0.276 29.408 29.700 -0.026 0.000 0.746 54 E HN 0.937 nan 8.360 nan 0.000 0.450 55 E N 0.083 120.270 120.200 -0.023 0.000 2.077 55 E HA -0.143 4.191 4.350 -0.025 0.000 0.193 55 E C 2.115 178.713 176.600 -0.004 0.000 0.989 55 E CA 1.185 57.575 56.400 -0.017 0.000 0.800 55 E CB -0.248 29.440 29.700 -0.019 0.000 0.746 55 E HN 0.247 nan 8.360 nan 0.000 0.452 56 G N 1.176 109.978 108.800 0.002 0.000 2.421 56 G HA2 -0.274 3.671 3.960 -0.025 0.000 0.216 56 G HA3 -0.274 3.671 3.960 -0.025 0.000 0.216 56 G C 1.565 176.497 174.900 0.053 0.000 1.171 56 G CA 0.925 46.053 45.100 0.048 0.000 0.775 56 G HN 0.193 nan 8.290 nan 0.000 0.543 57 K N 0.541 120.934 120.400 -0.013 0.000 2.097 57 K HA 0.099 4.404 4.320 -0.025 0.000 0.205 57 K C 2.945 179.544 176.600 -0.002 0.000 1.050 57 K CA 0.823 57.091 56.287 -0.031 0.000 0.938 57 K CB -0.192 32.264 32.500 -0.073 0.000 0.718 57 K HN 0.265 nan 8.250 nan 0.000 0.442 58 A N 1.776 124.597 122.820 0.001 0.000 1.908 58 A HA -0.198 4.107 4.320 -0.025 0.000 0.218 58 A C 2.065 179.661 177.584 0.021 0.000 1.181 58 A CA 1.375 53.415 52.037 0.005 0.000 0.627 58 A CB -0.391 18.607 19.000 -0.004 0.000 0.818 58 A HN 0.216 nan 8.150 nan 0.000 0.445 59 R N -0.799 119.722 120.500 0.034 0.000 2.073 59 R HA -0.081 4.244 4.340 -0.025 0.000 0.234 59 R C 2.046 178.439 176.300 0.154 0.000 1.134 59 R CA 1.496 57.613 56.100 0.029 0.000 0.952 59 R CB -0.578 29.686 30.300 -0.061 0.000 0.850 59 R HN 0.394 nan 8.270 nan 0.000 0.433 60 V N 0.991 121.032 119.914 0.213 0.000 2.343 60 V HA -0.209 3.896 4.120 -0.025 0.000 0.247 60 V C 2.324 178.453 176.094 0.057 0.000 1.051 60 V CA 1.922 64.311 62.300 0.149 0.000 1.036 60 V CB -0.648 31.170 31.823 -0.009 0.000 0.654 60 V HN 0.412 nan 8.190 nan 0.000 0.451 61 A N -0.579 122.259 122.820 0.030 0.000 2.172 61 A HA -0.173 4.132 4.320 -0.025 0.000 0.216 61 A C 2.180 179.794 177.584 0.050 0.000 1.154 61 A CA 1.260 53.309 52.037 0.020 0.000 0.701 61 A CB -0.460 18.544 19.000 0.007 0.000 0.789 61 A HN 0.557 nan 8.150 nan 0.000 0.465 62 K N 0.560 120.997 120.400 0.062 0.000 2.160 62 K HA -0.167 4.138 4.320 -0.025 0.000 0.206 62 K C 2.142 178.806 176.600 0.106 0.000 1.047 62 K CA 1.624 57.953 56.287 0.071 0.000 0.930 62 K CB -0.238 32.297 32.500 0.058 0.000 0.720 62 K HN 0.701 nan 8.250 nan 0.000 0.450 63 S N 0.440 116.217 115.700 0.130 0.000 2.481 63 S HA 0.014 4.469 4.470 -0.025 0.000 0.231 63 S C 1.328 176.056 174.600 0.215 0.000 0.996 63 S CA 0.463 58.780 58.200 0.195 0.000 0.942 63 S CB 0.076 63.432 63.200 0.259 0.000 0.768 63 S HN 0.214 nan 8.310 nan 0.000 0.520 64 A N 1.262 124.173 122.820 0.153 0.000 3.168 64 A HA 0.775 5.080 4.320 -0.025 0.000 0.260 64 A C 0.517 178.209 177.584 0.180 0.000 1.598 64 A CA -0.166 51.967 52.037 0.159 0.000 1.285 64 A CB -1.003 18.034 19.000 0.062 0.000 1.149 64 A HN 0.722 nan 8.150 nan 0.000 0.630 65 A N -0.525 122.434 122.820 0.232 0.000 2.322 65 A HA 0.864 5.169 4.320 -0.025 0.000 0.327 65 A C 1.182 178.838 177.584 0.120 0.000 1.134 65 A CA 0.167 52.298 52.037 0.156 0.000 0.831 65 A CB 0.313 19.392 19.000 0.131 0.000 1.288 65 A HN 2.197 nan 8.150 nan 0.000 0.472 66 G N 1.073 109.903 108.800 0.050 0.000 2.629 66 G HA2 -0.360 3.585 3.960 -0.025 0.000 0.313 66 G HA3 -0.360 3.585 3.960 -0.025 0.000 0.313 66 G C 0.783 175.642 174.900 -0.067 0.000 1.217 66 G CA 0.688 45.774 45.100 -0.025 0.000 0.994 66 G HN 0.854 nan 8.290 nan 0.000 0.549 67 N N 0.330 118.876 118.700 -0.258 0.000 2.520 67 N HA -0.019 4.706 4.740 -0.025 0.000 0.185 67 N C 1.378 176.841 175.510 -0.078 0.000 1.068 67 N CA 1.511 54.398 53.050 -0.272 0.000 0.911 67 N CB -0.165 38.028 38.487 -0.491 0.000 0.961 67 N HN 0.570 nan 8.380 nan 0.000 0.446 68 Y N -0.490 119.933 120.300 0.205 0.000 2.507 68 Y HA 0.141 4.710 4.550 0.033 0.000 0.254 68 Y C 1.946 177.878 175.900 0.053 0.000 1.171 68 Y CA -0.637 57.560 58.100 0.162 0.000 1.238 68 Y CB -0.568 37.937 38.460 0.074 0.000 1.148 68 Y HN -0.149 nan 8.280 nan 0.000 0.525 69 V N -1.648 118.411 119.914 0.241 0.000 2.688 69 V HA -0.316 3.789 4.120 -0.025 0.000 0.256 69 V C 2.022 178.223 176.094 0.179 0.000 1.084 69 V CA 1.839 64.241 62.300 0.170 0.000 1.103 69 V CB -1.565 30.344 31.823 0.144 0.000 0.688 69 V HN 0.442 nan 8.190 nan 0.000 0.480 70 F N 1.611 121.647 119.950 0.143 0.000 2.494 70 F HA 0.099 4.601 4.527 -0.042 0.000 0.298 70 F C 1.700 177.592 175.800 0.154 0.000 1.106 70 F CA 1.339 59.425 58.000 0.142 0.000 1.452 70 F CB -0.857 38.228 39.000 0.141 0.000 1.085 70 F HN 0.176 nan 8.300 nan 0.000 0.569 71 N N 0.618 119.055 118.700 -0.439 0.000 2.236 71 N HA -0.028 4.697 4.740 -0.025 0.000 0.196 71 N C 1.552 177.002 175.510 -0.099 0.000 1.114 71 N CA 0.350 53.194 53.050 -0.343 0.000 0.859 71 N CB -0.082 38.097 38.487 -0.514 0.000 0.982 71 N HN 0.578 nan 8.380 nan 0.000 0.493 72 E N 1.413 121.599 120.200 -0.024 0.000 2.051 72 E HA -0.088 4.247 4.350 -0.025 0.000 0.192 72 E C 1.566 178.180 176.600 0.024 0.000 0.991 72 E CA 0.866 57.274 56.400 0.013 0.000 0.799 72 E CB 0.257 29.984 29.700 0.045 0.000 0.748 72 E HN 0.128 nan 8.360 nan 0.000 0.449 73 R N 0.518 121.052 120.500 0.055 0.000 2.096 73 R HA -0.121 4.204 4.340 -0.025 0.000 0.235 73 R C 2.287 178.640 176.300 0.088 0.000 1.127 73 R CA 1.198 57.343 56.100 0.076 0.000 0.968 73 R CB -0.213 30.150 30.300 0.106 0.000 0.861 73 R HN 0.161 nan 8.270 nan 0.000 0.440 74 K N 0.130 120.592 120.400 0.104 0.000 2.097 74 K HA -0.063 4.242 4.320 -0.025 0.000 0.206 74 K C 2.165 178.730 176.600 -0.059 0.000 1.049 74 K CA 1.445 57.824 56.287 0.153 0.000 0.933 74 K CB -0.075 32.538 32.500 0.189 0.000 0.717 74 K HN 0.123 nan 8.250 nan 0.000 0.442 75 M N -0.005 119.554 119.600 -0.068 0.000 2.254 75 M HA -0.104 4.361 4.480 -0.025 0.000 0.265 75 M C 1.533 177.767 176.300 -0.110 0.000 1.066 75 M CA 0.938 56.167 55.300 -0.119 0.000 1.123 75 M CB -0.008 32.536 32.600 -0.093 0.000 1.388 75 M HN 0.064 nan 8.290 nan 0.000 0.425 76 L N -0.030 121.158 121.223 -0.058 0.000 2.162 76 L HA -0.077 4.248 4.340 -0.025 0.000 0.205 76 L C 1.624 178.466 176.870 -0.046 0.000 1.086 76 L CA 1.753 56.569 54.840 -0.040 0.000 0.778 76 L CB -0.696 41.362 42.059 -0.002 0.000 0.928 76 L HN 0.178 nan 8.230 nan 0.000 0.446 77 D N -0.719 119.661 120.400 -0.032 0.000 2.355 77 D HA 0.160 4.784 4.640 -0.025 0.000 0.206 77 D C 1.015 177.281 176.300 -0.056 0.000 1.010 77 D CA 0.347 54.356 54.000 0.014 0.000 0.875 77 D CB 0.266 41.143 40.800 0.128 0.000 0.966 77 D HN 0.157 nan 8.370 nan 0.000 0.512 78 A N 0.588 123.207 122.820 -0.335 0.000 2.425 78 A HA 0.180 4.485 4.320 -0.025 0.000 0.242 78 A C 1.695 179.137 177.584 -0.236 0.000 1.077 78 A CA 0.219 51.899 52.037 -0.595 0.000 0.781 78 A CB 0.699 19.023 19.000 -1.127 0.000 1.020 78 A HN 0.048 nan 8.150 nan 0.000 0.494 79 S N 0.512 116.151 115.700 -0.103 0.000 2.353 79 S HA -0.121 4.334 4.470 -0.025 0.000 0.222 79 S C 0.623 175.228 174.600 0.008 0.000 1.035 79 S CA 1.733 59.960 58.200 0.046 0.000 1.025 79 S CB -0.413 62.902 63.200 0.191 0.000 0.902 79 S HN 0.817 nan 8.310 nan 0.000 0.440 80 H N -1.398 117.576 119.070 -0.160 0.000 2.717 80 H HA 0.665 5.206 4.556 -0.025 0.000 0.366 80 H C -1.284 173.937 175.328 -0.178 0.000 1.132 80 H CA -0.514 55.451 56.048 -0.139 0.000 1.180 80 H CB 1.964 31.666 29.762 -0.100 0.000 1.678 80 H HN 0.043 nan 8.280 nan 0.000 0.537 81 V N 3.463 123.316 119.914 -0.102 0.000 2.483 81 V HA 0.319 4.424 4.120 -0.025 0.000 0.297 81 V C -0.623 175.370 176.094 -0.169 0.000 1.027 81 V CA -0.813 61.399 62.300 -0.146 0.000 0.855 81 V CB 1.858 33.571 31.823 -0.184 0.000 0.995 81 V HN 0.508 nan 8.190 nan 0.000 0.424 82 V N 5.484 125.291 119.914 -0.178 0.000 2.370 82 V HA 0.426 4.531 4.120 -0.025 0.000 0.279 82 V C -0.044 175.874 176.094 -0.293 0.000 1.029 82 V CA -0.622 61.487 62.300 -0.318 0.000 0.870 82 V CB 1.769 33.269 31.823 -0.539 0.000 0.984 82 V HN 0.613 nan 8.190 nan 0.000 0.451 83 V N 5.727 125.429 119.914 -0.352 0.000 2.364 83 V HA 0.411 4.516 4.120 -0.025 0.000 0.272 83 V C -0.305 175.630 176.094 -0.265 0.000 1.036 83 V CA -0.341 61.783 62.300 -0.294 0.000 0.880 83 V CB 0.749 32.352 31.823 -0.367 0.000 0.991 83 V HN 0.644 nan 8.190 nan 0.000 0.460 84 F N 3.504 123.320 119.950 -0.224 0.000 2.411 84 F HA 0.471 4.981 4.527 -0.027 0.000 0.355 84 F C 0.569 176.288 175.800 -0.135 0.000 1.117 84 F CA -0.211 57.694 58.000 -0.159 0.000 1.139 84 F CB 0.901 39.789 39.000 -0.187 0.000 1.120 84 F HN 0.411 nan 8.300 nan 0.000 0.493 85 C N 2.780 122.057 119.300 -0.038 0.000 2.507 85 C HA 0.870 5.315 4.460 -0.025 0.000 0.319 85 C C 0.185 175.215 174.990 0.066 0.000 1.208 85 C CA -0.980 58.043 59.018 0.009 0.000 1.619 85 C CB 0.826 28.529 27.740 -0.063 0.000 2.230 85 C HN 0.916 nan 8.230 nan 0.000 0.492 86 A N 2.275 125.175 122.820 0.133 0.000 2.312 86 A HA 0.650 4.955 4.320 -0.025 0.000 0.328 86 A C -0.282 177.377 177.584 0.124 0.000 1.158 86 A CA -0.534 51.576 52.037 0.122 0.000 0.821 86 A CB 0.444 19.495 19.000 0.086 0.000 1.170 86 A HN 0.895 nan 8.150 nan 0.000 0.490 87 K N 0.480 120.867 120.400 -0.022 0.000 2.469 87 K HA 0.114 4.419 4.320 -0.025 0.000 0.274 87 K C 1.223 177.702 176.600 -0.201 0.000 0.983 87 K CA 0.834 56.937 56.287 -0.308 0.000 0.974 87 K CB 0.450 32.629 32.500 -0.535 0.000 0.913 87 K HN 0.846 nan 8.250 nan 0.000 0.493 88 T N -1.371 113.041 114.554 -0.237 0.000 3.067 88 T HA 0.200 4.534 4.350 -0.025 0.000 0.257 88 T C 0.448 175.085 174.700 -0.105 0.000 1.105 88 T CA 0.063 62.087 62.100 -0.128 0.000 1.104 88 T CB 0.286 69.088 68.868 -0.110 0.000 0.925 88 T HN 0.543 nan 8.240 nan 0.000 0.498 89 A N 0.759 123.487 122.820 -0.152 0.000 2.574 89 A HA 0.734 5.039 4.320 -0.025 0.000 0.297 89 A C -1.079 176.437 177.584 -0.114 0.000 1.062 89 A CA -0.999 50.985 52.037 -0.089 0.000 0.686 89 A CB 1.408 20.370 19.000 -0.063 0.000 1.285 89 A HN 0.242 nan 8.150 nan 0.000 0.403 90 M N 3.491 123.077 119.600 -0.024 0.000 2.077 90 M HA 0.353 4.818 4.480 -0.025 0.000 0.348 90 M C -0.687 175.643 176.300 0.050 0.000 1.252 90 M CA -0.836 54.471 55.300 0.012 0.000 1.096 90 M CB -0.034 32.652 32.600 0.143 0.000 1.568 90 M HN 0.708 nan 8.290 nan 0.000 0.456 91 D N 2.295 122.728 120.400 0.056 0.000 2.272 91 D HA 0.260 4.885 4.640 -0.025 0.000 0.247 91 D C -0.410 175.968 176.300 0.132 0.000 0.990 91 D CA -0.483 53.563 54.000 0.077 0.000 0.931 91 D CB 0.926 41.757 40.800 0.051 0.000 1.195 91 D HN 0.426 nan 8.370 nan 0.000 0.477 92 D N 0.406 120.864 120.400 0.098 0.000 2.218 92 D HA -0.097 4.528 4.640 -0.025 0.000 0.204 92 D C 2.066 178.427 176.300 0.102 0.000 0.976 92 D CA 0.598 54.654 54.000 0.095 0.000 0.853 92 D CB 0.059 40.897 40.800 0.062 0.000 0.939 92 D HN 0.214 nan 8.370 nan 0.000 0.481 93 V N 0.348 120.327 119.914 0.110 0.000 2.343 93 V HA -0.209 3.896 4.120 -0.025 0.000 0.247 93 V C 2.133 178.308 176.094 0.136 0.000 1.051 93 V CA 1.269 63.632 62.300 0.105 0.000 1.036 93 V CB -0.405 31.482 31.823 0.107 0.000 0.654 93 V HN 0.430 nan 8.190 nan 0.000 0.451 94 W N 0.225 121.524 121.300 -0.002 0.000 2.379 94 W HA -0.114 4.533 4.660 -0.022 0.000 0.307 94 W C 2.195 178.714 176.519 -0.001 0.000 1.200 94 W CA 1.420 58.760 57.345 -0.008 0.000 1.297 94 W CB -0.172 29.271 29.460 -0.027 0.000 1.140 94 W HN 0.237 nan 8.180 nan 0.000 0.507 95 L N 0.679 122.017 121.223 0.192 0.000 2.079 95 L HA -0.271 4.054 4.340 -0.025 0.000 0.210 95 L C 2.570 179.449 176.870 0.014 0.000 1.081 95 L CA 1.748 56.651 54.840 0.105 0.000 0.752 95 L CB -0.954 41.190 42.059 0.142 0.000 0.896 95 L HN -0.081 nan 8.230 nan 0.000 0.433 96 K N 0.371 120.776 120.400 0.009 0.000 2.097 96 K HA -0.203 4.102 4.320 -0.025 0.000 0.205 96 K C 2.180 178.739 176.600 -0.069 0.000 1.050 96 K CA 0.992 57.271 56.287 -0.014 0.000 0.938 96 K CB -0.028 32.473 32.500 0.001 0.000 0.718 96 K HN 0.064 nan 8.250 nan 0.000 0.442 97 L N 0.878 122.013 121.223 -0.146 0.000 2.012 97 L HA -0.188 4.137 4.340 -0.025 0.000 0.210 97 L C 2.013 178.723 176.870 -0.267 0.000 1.073 97 L CA 1.465 56.154 54.840 -0.252 0.000 0.748 97 L CB -0.349 41.435 42.059 -0.458 0.000 0.891 97 L HN -0.008 nan 8.230 nan 0.000 0.431 98 V N -1.627 118.107 119.914 -0.301 0.000 2.270 98 V HA -0.254 3.851 4.120 -0.025 0.000 0.245 98 V C 2.448 178.506 176.094 -0.059 0.000 1.043 98 V CA 1.666 63.837 62.300 -0.215 0.000 1.014 98 V CB -0.446 31.268 31.823 -0.183 0.000 0.645 98 V HN 0.393 nan 8.190 nan 0.000 0.447 99 V N 0.181 120.100 119.914 0.007 0.000 2.407 99 V HA -0.242 3.862 4.120 -0.025 0.000 0.248 99 V C 2.187 178.372 176.094 0.152 0.000 1.055 99 V CA 2.409 64.785 62.300 0.127 0.000 1.049 99 V CB -0.476 31.401 31.823 0.090 0.000 0.662 99 V HN 0.595 nan 8.190 nan 0.000 0.455 100 D N -0.731 119.697 120.400 0.048 0.000 2.144 100 D HA -0.168 4.457 4.640 -0.025 0.000 0.200 100 D C 2.089 178.403 176.300 0.023 0.000 0.978 100 D CA 1.441 55.466 54.000 0.041 0.000 0.833 100 D CB -0.147 40.650 40.800 -0.005 0.000 0.961 100 D HN 0.526 nan 8.370 nan 0.000 0.470 101 Q N 1.068 120.853 119.800 -0.025 0.000 2.079 101 Q HA -0.105 4.220 4.340 -0.025 0.000 0.200 101 Q C 1.740 177.711 176.000 -0.048 0.000 0.974 101 Q CA 1.378 57.151 55.803 -0.051 0.000 0.840 101 Q CB -0.084 28.596 28.738 -0.098 0.000 0.898 101 Q HN 0.292 nan 8.270 nan 0.000 0.430 102 E N -0.082 120.095 120.200 -0.038 0.000 2.110 102 E HA -0.199 4.136 4.350 -0.025 0.000 0.193 102 E C 1.454 177.897 176.600 -0.261 0.000 0.988 102 E CA 1.130 57.437 56.400 -0.156 0.000 0.804 102 E CB -0.091 29.523 29.700 -0.144 0.000 0.745 102 E HN 0.441 nan 8.360 nan 0.000 0.458 103 D N 0.447 120.858 120.400 0.018 0.000 2.097 103 D HA -0.097 4.528 4.640 -0.025 0.000 0.197 103 D C 1.909 178.221 176.300 0.019 0.000 0.984 103 D CA 1.423 55.497 54.000 0.125 0.000 0.826 103 D CB -0.102 40.869 40.800 0.285 0.000 0.973 103 D HN 0.113 nan 8.370 nan 0.000 0.460 104 A N 0.398 123.222 122.820 0.007 0.000 1.978 104 A HA -0.165 4.140 4.320 -0.025 0.000 0.220 104 A C 1.789 179.356 177.584 -0.028 0.000 1.170 104 A CA 1.774 53.807 52.037 -0.006 0.000 0.636 104 A CB -0.437 18.558 19.000 -0.009 0.000 0.810 104 A HN 0.183 nan 8.150 nan 0.000 0.448 105 D N -1.357 119.008 120.400 -0.059 0.000 2.355 105 D HA 0.215 4.840 4.640 -0.025 0.000 0.218 105 D C 1.258 177.508 176.300 -0.083 0.000 1.004 105 D CA 1.165 55.127 54.000 -0.064 0.000 0.880 105 D CB 0.035 40.793 40.800 -0.070 0.000 0.911 105 D HN 0.637 nan 8.370 nan 0.000 0.528 106 G N 1.391 110.126 108.800 -0.108 0.000 2.140 106 G HA2 -0.303 3.641 3.960 -0.025 0.000 0.211 106 G HA3 -0.303 3.641 3.960 -0.025 0.000 0.211 106 G C 0.959 175.761 174.900 -0.163 0.000 1.013 106 G CA -0.171 44.873 45.100 -0.094 0.000 0.705 106 G HN 0.300 nan 8.290 nan 0.000 0.508 107 R N -1.069 119.216 120.500 -0.360 0.000 2.275 107 R HA 0.288 4.613 4.340 -0.025 0.000 0.199 107 R C 0.152 176.165 176.300 -0.478 0.000 0.989 107 R CA 0.523 56.325 56.100 -0.497 0.000 1.016 107 R CB 0.171 30.050 30.300 -0.702 0.000 0.918 107 R HN 0.448 nan 8.270 nan 0.000 0.473 108 F N -1.173 118.782 119.950 0.008 0.000 2.493 108 F HA 0.377 4.889 4.527 -0.025 0.000 0.329 108 F C 0.868 176.672 175.800 0.007 0.000 1.126 108 F CA -1.010 56.995 58.000 0.008 0.000 0.937 108 F CB 1.747 40.750 39.000 0.006 0.000 1.146 108 F HN -0.166 nan 8.300 nan 0.000 0.442 109 A N 1.593 124.525 122.820 0.188 0.000 2.021 109 A HA 0.148 4.453 4.320 -0.025 0.000 0.216 109 A C 0.889 178.527 177.584 0.091 0.000 1.163 109 A CA 1.187 53.287 52.037 0.105 0.000 0.676 109 A CB -0.270 18.774 19.000 0.074 0.000 0.818 109 A HN 0.699 nan 8.150 nan 0.000 0.453 110 T N -5.878 108.735 114.554 0.099 0.000 2.896 110 T HA 0.538 4.873 4.350 -0.025 0.000 0.297 110 T C -2.601 172.113 174.700 0.024 0.000 1.108 110 T CA -1.534 60.597 62.100 0.051 0.000 1.004 110 T CB 1.748 70.633 68.868 0.029 0.000 1.159 110 T HN -0.135 nan 8.240 nan 0.000 0.499 111 P HA -0.036 nan 4.420 nan 0.000 0.218 111 P C 1.076 178.328 177.300 -0.080 0.000 1.148 111 P CA 1.030 64.106 63.100 -0.039 0.000 0.822 111 P CB 0.117 31.803 31.700 -0.023 0.000 0.784 112 E N -0.307 119.861 120.200 -0.054 0.000 2.077 112 E HA -0.112 4.223 4.350 -0.025 0.000 0.193 112 E C 2.160 178.702 176.600 -0.098 0.000 0.989 112 E CA 1.478 57.841 56.400 -0.062 0.000 0.800 112 E CB -1.101 28.581 29.700 -0.030 0.000 0.746 112 E HN 0.153 nan 8.360 nan 0.000 0.452 113 A N 0.974 123.742 122.820 -0.088 0.000 1.930 113 A HA -0.228 4.077 4.320 -0.025 0.000 0.217 113 A C 2.075 179.399 177.584 -0.433 0.000 1.175 113 A CA 1.763 53.739 52.037 -0.102 0.000 0.627 113 A CB -0.427 18.618 19.000 0.075 0.000 0.815 113 A HN 0.153 nan 8.150 nan 0.000 0.443 114 K N -0.198 119.782 120.400 -0.701 0.000 2.026 114 K HA -0.107 4.198 4.320 -0.025 0.000 0.208 114 K C 2.136 178.370 176.600 -0.611 0.000 1.048 114 K CA 1.362 56.902 56.287 -1.244 0.000 0.929 114 K CB -0.366 31.709 32.500 -0.709 0.000 0.713 114 K HN 0.339 nan 8.250 nan 0.000 0.439 115 A N 0.878 123.505 122.820 -0.322 0.000 1.933 115 A HA -0.096 4.209 4.320 -0.025 0.000 0.218 115 A C 2.301 179.805 177.584 -0.135 0.000 1.175 115 A CA 1.875 53.806 52.037 -0.176 0.000 0.628 115 A CB -0.774 18.160 19.000 -0.111 0.000 0.814 115 A HN 0.510 nan 8.150 nan 0.000 0.444 116 A N 0.068 122.805 122.820 -0.138 0.000 1.930 116 A HA -0.181 4.124 4.320 -0.025 0.000 0.217 116 A C 2.073 179.627 177.584 -0.049 0.000 1.175 116 A CA 1.602 53.596 52.037 -0.073 0.000 0.627 116 A CB -0.645 18.324 19.000 -0.051 0.000 0.815 116 A HN 0.649 nan 8.150 nan 0.000 0.443 117 N N 0.079 118.712 118.700 -0.111 0.000 2.106 117 N HA -0.211 4.514 4.740 -0.025 0.000 0.188 117 N C 1.532 177.053 175.510 0.018 0.000 1.029 117 N CA 1.914 54.956 53.050 -0.013 0.000 0.848 117 N CB -0.264 38.221 38.487 -0.004 0.000 1.007 117 N HN 0.495 nan 8.380 nan 0.000 0.423 118 D N 0.584 120.953 120.400 -0.053 0.000 2.117 118 D HA -0.163 4.462 4.640 -0.025 0.000 0.197 118 D C 2.115 178.445 176.300 0.051 0.000 0.987 118 D CA 1.261 55.264 54.000 0.005 0.000 0.829 118 D CB -0.055 40.724 40.800 -0.036 0.000 0.961 118 D HN 0.243 nan 8.370 nan 0.000 0.460 119 K N -0.573 119.845 120.400 0.031 0.000 2.057 119 K HA -0.097 4.208 4.320 -0.025 0.000 0.207 119 K C 2.174 178.851 176.600 0.128 0.000 1.049 119 K CA 1.548 57.871 56.287 0.061 0.000 0.931 119 K CB -0.472 32.042 32.500 0.024 0.000 0.714 119 K HN 0.224 nan 8.250 nan 0.000 0.440 120 G N 0.856 109.734 108.800 0.130 0.000 2.418 120 G HA2 -0.278 3.667 3.960 -0.025 0.000 0.217 120 G HA3 -0.278 3.667 3.960 -0.025 0.000 0.217 120 G C 1.558 176.683 174.900 0.374 0.000 1.158 120 G CA 0.794 46.026 45.100 0.219 0.000 0.771 120 G HN 0.324 nan 8.290 nan 0.000 0.545 121 R N 0.448 121.113 120.500 0.275 0.000 2.075 121 R HA 0.004 4.329 4.340 -0.025 0.000 0.232 121 R C 2.448 178.942 176.300 0.322 0.000 1.126 121 R CA 1.498 57.780 56.100 0.305 0.000 0.963 121 R CB -0.212 30.214 30.300 0.209 0.000 0.858 121 R HN 0.253 nan 8.270 nan 0.000 0.435 122 K N -0.466 120.072 120.400 0.230 0.000 2.211 122 K HA -0.145 4.160 4.320 -0.025 0.000 0.203 122 K C 1.790 178.474 176.600 0.140 0.000 1.050 122 K CA 1.238 57.624 56.287 0.166 0.000 0.945 122 K CB -0.210 32.356 32.500 0.110 0.000 0.732 122 K HN 0.156 nan 8.250 nan 0.000 0.451 123 F N 0.794 120.769 119.950 0.043 0.000 2.065 123 F HA -0.275 4.238 4.527 -0.025 0.000 0.298 123 F C 1.671 177.367 175.800 -0.173 0.000 1.112 123 F CA 1.607 59.556 58.000 -0.085 0.000 1.212 123 F CB -0.206 38.716 39.000 -0.129 0.000 0.975 123 F HN -0.110 nan 8.300 nan 0.000 0.476 124 F N 0.395 120.335 119.950 -0.015 0.000 2.113 124 F HA -0.062 4.449 4.527 -0.026 0.000 0.297 124 F C 2.610 178.188 175.800 -0.370 0.000 1.103 124 F CA 1.305 59.173 58.000 -0.220 0.000 1.248 124 F CB -1.306 37.736 39.000 0.069 0.000 0.999 124 F HN 0.069 nan 8.300 nan 0.000 0.475 125 A N 0.038 122.898 122.820 0.067 0.000 1.908 125 A HA -0.212 4.093 4.320 -0.025 0.000 0.218 125 A C 1.927 179.455 177.584 -0.092 0.000 1.181 125 A CA 2.195 54.264 52.037 0.053 0.000 0.627 125 A CB -0.858 18.284 19.000 0.237 0.000 0.818 125 A HN 0.297 nan 8.150 nan 0.000 0.445 126 D N -0.831 119.478 120.400 -0.151 0.000 2.144 126 D HA -0.151 4.474 4.640 -0.025 0.000 0.200 126 D C 1.883 177.964 176.300 -0.364 0.000 0.978 126 D CA 1.381 55.254 54.000 -0.212 0.000 0.833 126 D CB -0.422 40.264 40.800 -0.190 0.000 0.961 126 D HN 0.529 nan 8.370 nan 0.000 0.470 127 M N 0.138 119.393 119.600 -0.574 0.000 2.106 127 M HA -0.239 4.226 4.480 -0.025 0.000 0.259 127 M C 1.913 177.823 176.300 -0.650 0.000 1.068 127 M CA 1.650 56.519 55.300 -0.718 0.000 1.100 127 M CB 0.019 32.012 32.600 -1.012 0.000 1.351 127 M HN 0.107 nan 8.290 nan 0.000 0.404 128 H N -0.304 118.489 119.070 -0.461 0.000 2.355 128 H HA -0.015 4.526 4.556 -0.025 0.000 0.303 128 H C 2.107 177.288 175.328 -0.245 0.000 1.061 128 H CA 1.776 57.603 56.048 -0.367 0.000 1.368 128 H CB -0.307 29.167 29.762 -0.481 0.000 1.412 128 H HN 0.560 nan 8.280 nan 0.000 0.523 129 R N 1.081 121.529 120.500 -0.088 0.000 2.246 129 R HA 0.058 4.382 4.340 -0.025 0.000 0.199 129 R C 1.349 177.525 176.300 -0.208 0.000 0.984 129 R CA 0.704 56.765 56.100 -0.065 0.000 1.015 129 R CB 0.164 30.476 30.300 0.019 0.000 0.930 129 R HN 0.154 nan 8.270 nan 0.000 0.475 130 K N -0.149 120.064 120.400 -0.313 0.000 2.329 130 K HA 0.108 4.413 4.320 -0.025 0.000 0.198 130 K C 0.636 176.898 176.600 -0.563 0.000 1.085 130 K CA 0.556 56.635 56.287 -0.347 0.000 0.961 130 K CB 0.486 32.869 32.500 -0.195 0.000 0.971 130 K HN 0.079 nan 8.250 nan 0.000 0.502 131 D N 0.865 120.958 120.400 -0.510 0.000 2.735 131 D HA 0.050 4.675 4.640 -0.025 0.000 0.267 131 D C 1.895 177.979 176.300 -0.360 0.000 1.081 131 D CA 0.651 54.418 54.000 -0.387 0.000 0.980 131 D CB -0.078 40.538 40.800 -0.306 0.000 1.129 131 D HN -0.044 nan 8.370 nan 0.000 0.459 132 L N 0.260 121.292 121.223 -0.320 0.000 2.313 132 L HA 0.019 4.344 4.340 -0.025 0.000 0.214 132 L C 0.063 176.919 176.870 -0.024 0.000 1.119 132 L CA 0.494 55.247 54.840 -0.144 0.000 0.809 132 L CB -0.507 41.472 42.059 -0.133 0.000 0.933 132 L HN 0.221 nan 8.230 nan 0.000 0.449 133 H N 0.605 119.661 119.070 -0.023 0.000 2.713 133 H HA -0.153 4.388 4.556 -0.025 0.000 0.311 133 H C 0.001 175.352 175.328 0.038 0.000 1.175 133 H CA 0.939 56.991 56.048 0.006 0.000 1.143 133 H CB -1.514 28.245 29.762 -0.004 0.000 1.434 133 H HN 0.648 nan 8.280 nan 0.000 0.418 134 D N -0.019 120.457 120.400 0.126 0.000 2.623 134 D HA -0.007 4.618 4.640 -0.025 0.000 0.252 134 D C 1.103 177.508 176.300 0.175 0.000 1.294 134 D CA 0.237 54.326 54.000 0.148 0.000 0.824 134 D CB 0.007 40.899 40.800 0.152 0.000 1.070 134 D HN 0.322 nan 8.370 nan 0.000 0.487 135 D N 1.313 121.819 120.400 0.176 0.000 2.178 135 D HA -0.192 4.433 4.640 -0.025 0.000 0.201 135 D C 1.728 178.138 176.300 0.183 0.000 0.980 135 D CA 1.316 55.460 54.000 0.240 0.000 0.842 135 D CB -0.356 40.576 40.800 0.220 0.000 0.948 135 D HN 0.226 nan 8.370 nan 0.000 0.472 136 A N 0.897 123.784 122.820 0.111 0.000 1.877 136 A HA -0.216 4.089 4.320 -0.025 0.000 0.216 136 A C 2.260 179.885 177.584 0.069 0.000 1.186 136 A CA 1.875 53.951 52.037 0.064 0.000 0.620 136 A CB -0.858 18.170 19.000 0.046 0.000 0.822 136 A HN 0.398 nan 8.150 nan 0.000 0.443 137 E N -1.557 118.697 120.200 0.089 0.000 2.077 137 E HA -0.247 4.087 4.350 -0.025 0.000 0.193 137 E C 1.782 178.444 176.600 0.104 0.000 0.989 137 E CA 1.414 57.863 56.400 0.082 0.000 0.800 137 E CB -0.336 29.413 29.700 0.083 0.000 0.746 137 E HN 0.721 nan 8.360 nan 0.000 0.452 138 W N 1.152 122.385 121.300 -0.112 0.000 2.335 138 W HA -0.203 4.441 4.660 -0.026 0.000 0.311 138 W C 1.982 178.426 176.519 -0.125 0.000 1.213 138 W CA 1.951 59.160 57.345 -0.226 0.000 1.274 138 W CB -0.423 28.689 29.460 -0.580 0.000 1.148 138 W HN 0.107 nan 8.180 nan 0.000 0.498 139 M N 0.038 119.534 119.600 -0.172 0.000 2.132 139 M HA -0.130 4.335 4.480 -0.025 0.000 0.263 139 M C 2.333 178.567 176.300 -0.109 0.000 1.065 139 M CA 1.901 57.017 55.300 -0.306 0.000 1.122 139 M CB -0.942 31.532 32.600 -0.209 0.000 1.365 139 M HN 0.097 nan 8.290 nan 0.000 0.411 140 A N 0.753 123.575 122.820 0.004 0.000 1.933 140 A HA -0.184 4.121 4.320 -0.025 0.000 0.218 140 A C 2.082 179.766 177.584 0.168 0.000 1.175 140 A CA 1.746 53.853 52.037 0.116 0.000 0.628 140 A CB -0.527 18.540 19.000 0.112 0.000 0.814 140 A HN 0.427 nan 8.150 nan 0.000 0.444 141 K N -0.490 119.946 120.400 0.061 0.000 2.063 141 K HA -0.184 4.121 4.320 -0.025 0.000 0.208 141 K C 2.255 178.923 176.600 0.112 0.000 1.048 141 K CA 1.562 57.892 56.287 0.071 0.000 0.928 141 K CB -0.158 32.368 32.500 0.045 0.000 0.713 141 K HN 0.461 nan 8.250 nan 0.000 0.442 142 Q N 0.360 120.171 119.800 0.018 0.000 2.124 142 Q HA -0.107 4.218 4.340 -0.025 0.000 0.202 142 Q C 2.302 178.497 176.000 0.326 0.000 0.977 142 Q CA 1.137 56.998 55.803 0.096 0.000 0.850 142 Q CB -0.509 28.163 28.738 -0.110 0.000 0.901 142 Q HN 0.168 nan 8.270 nan 0.000 0.429 143 V N 0.279 120.383 119.914 0.318 0.000 2.343 143 V HA -0.248 3.857 4.120 -0.025 0.000 0.247 143 V C 1.974 178.134 176.094 0.111 0.000 1.051 143 V CA 1.544 64.036 62.300 0.321 0.000 1.036 143 V CB -0.768 31.217 31.823 0.270 0.000 0.654 143 V HN 0.213 nan 8.190 nan 0.000 0.451 144 Y N -0.365 119.949 120.300 0.024 0.000 2.224 144 Y HA -0.206 4.327 4.550 -0.028 0.000 0.289 144 Y C 2.270 178.150 175.900 -0.032 0.000 1.146 144 Y CA 1.711 59.783 58.100 -0.046 0.000 1.182 144 Y CB -0.364 38.085 38.460 -0.019 0.000 0.983 144 Y HN 0.147 nan 8.280 nan 0.000 0.524 145 L N -0.004 121.324 121.223 0.175 0.000 2.042 145 L HA -0.288 4.037 4.340 -0.025 0.000 0.210 145 L C 2.447 179.364 176.870 0.078 0.000 1.076 145 L CA 1.677 56.594 54.840 0.128 0.000 0.749 145 L CB -0.504 41.648 42.059 0.154 0.000 0.893 145 L HN 0.239 nan 8.230 nan 0.000 0.432 146 N N -0.144 118.602 118.700 0.078 0.000 2.069 146 N HA -0.196 4.529 4.740 -0.025 0.000 0.191 146 N C 1.778 177.250 175.510 -0.064 0.000 1.031 146 N CA 2.057 55.097 53.050 -0.016 0.000 0.852 146 N CB -0.292 38.099 38.487 -0.160 0.000 1.018 146 N HN 0.259 nan 8.380 nan 0.000 0.423 147 V N 0.756 120.469 119.914 -0.335 0.000 2.282 147 V HA -0.209 3.896 4.120 -0.025 0.000 0.249 147 V C 2.498 178.492 176.094 -0.166 0.000 1.057 147 V CA 2.089 64.040 62.300 -0.583 0.000 1.032 147 V CB -1.303 29.988 31.823 -0.886 0.000 0.645 147 V HN 0.469 nan 8.190 nan 0.000 0.447 148 G N -0.159 108.592 108.800 -0.082 0.000 2.418 148 G HA2 -0.334 3.611 3.960 -0.025 0.000 0.217 148 G HA3 -0.334 3.611 3.960 -0.025 0.000 0.217 148 G C 1.532 176.441 174.900 0.016 0.000 1.158 148 G CA 0.942 46.035 45.100 -0.011 0.000 0.771 148 G HN 0.527 nan 8.290 nan 0.000 0.545 149 N N 0.165 118.888 118.700 0.039 0.000 2.069 149 N HA -0.170 4.555 4.740 -0.025 0.000 0.191 149 N C 2.063 177.611 175.510 0.064 0.000 1.031 149 N CA 1.413 54.494 53.050 0.052 0.000 0.852 149 N CB -0.335 38.193 38.487 0.069 0.000 1.018 149 N HN 0.336 nan 8.380 nan 0.000 0.423 150 F N 1.556 121.468 119.950 -0.064 0.000 2.102 150 F HA -0.100 4.412 4.527 -0.025 0.000 0.298 150 F C 2.358 178.122 175.800 -0.060 0.000 1.105 150 F CA 1.070 59.039 58.000 -0.051 0.000 1.239 150 F CB -0.169 38.852 39.000 0.036 0.000 0.991 150 F HN 0.007 nan 8.300 nan 0.000 0.474 151 L N -0.492 120.729 121.223 -0.002 0.000 2.046 151 L HA -0.219 4.106 4.340 -0.025 0.000 0.208 151 L C 2.351 179.134 176.870 -0.145 0.000 1.077 151 L CA 0.805 55.584 54.840 -0.102 0.000 0.747 151 L CB -0.780 41.255 42.059 -0.039 0.000 0.896 151 L HN 0.261 nan 8.230 nan 0.000 0.432 152 L N 0.171 121.337 121.223 -0.094 0.000 2.056 152 L HA -0.038 4.287 4.340 -0.025 0.000 0.207 152 L C 2.369 179.165 176.870 -0.124 0.000 1.078 152 L CA 1.992 56.781 54.840 -0.086 0.000 0.749 152 L CB -1.057 40.976 42.059 -0.045 0.000 0.901 152 L HN 0.129 nan 8.230 nan 0.000 0.433 153 G N -0.696 108.011 108.800 -0.156 0.000 2.459 153 G HA2 -0.250 3.695 3.960 -0.025 0.000 0.217 153 G HA3 -0.250 3.695 3.960 -0.025 0.000 0.217 153 G C 1.617 176.360 174.900 -0.262 0.000 1.183 153 G CA 1.637 46.625 45.100 -0.187 0.000 0.776 153 G HN 0.468 nan 8.290 nan 0.000 0.552 154 V N -0.673 118.987 119.914 -0.424 0.000 2.407 154 V HA 0.067 4.172 4.120 -0.025 0.000 0.248 154 V C 2.956 178.902 176.094 -0.246 0.000 1.055 154 V CA 1.936 63.985 62.300 -0.419 0.000 1.049 154 V CB -1.135 30.321 31.823 -0.612 0.000 0.662 154 V HN 0.427 nan 8.190 nan 0.000 0.455 155 A N 0.994 123.695 122.820 -0.199 0.000 1.908 155 A HA 0.001 4.306 4.320 -0.025 0.000 0.218 155 A C 2.499 180.029 177.584 -0.091 0.000 1.181 155 A CA 2.571 54.535 52.037 -0.120 0.000 0.627 155 A CB -1.187 17.757 19.000 -0.093 0.000 0.818 155 A HN 1.054 nan 8.150 nan 0.000 0.445 156 A N -0.627 122.134 122.820 -0.098 0.000 2.067 156 A HA 0.077 4.382 4.320 -0.025 0.000 0.219 156 A C 1.948 179.487 177.584 -0.074 0.000 1.158 156 A CA 1.228 53.221 52.037 -0.074 0.000 0.661 156 A CB -0.498 18.459 19.000 -0.073 0.000 0.801 156 A HN 0.479 nan 8.150 nan 0.000 0.452 157 L N -1.318 119.845 121.223 -0.101 0.000 2.552 157 L HA 0.145 4.470 4.340 -0.025 0.000 0.227 157 L C 1.607 178.443 176.870 -0.058 0.000 1.146 157 L CA 0.567 55.353 54.840 -0.090 0.000 0.858 157 L CB -0.247 41.735 42.059 -0.129 0.000 0.969 157 L HN 0.574 nan 8.230 nan 0.000 0.451 158 G N 0.543 109.314 108.800 -0.048 0.000 2.132 158 G HA2 -0.243 3.702 3.960 -0.025 0.000 0.228 158 G HA3 -0.243 3.702 3.960 -0.025 0.000 0.228 158 G C -0.089 174.812 174.900 0.002 0.000 1.000 158 G CA -0.270 44.830 45.100 0.000 0.000 0.693 158 G HN 0.209 nan 8.290 nan 0.000 0.515 159 L N 0.408 121.575 121.223 -0.093 0.000 2.325 159 L HA 0.555 4.880 4.340 -0.025 0.000 0.278 159 L C -0.156 176.629 176.870 -0.142 0.000 1.023 159 L CA -1.206 53.517 54.840 -0.195 0.000 0.811 159 L CB 1.305 43.217 42.059 -0.246 0.000 1.249 159 L HN -0.031 nan 8.230 nan 0.000 0.431 160 D N 1.384 121.708 120.400 -0.126 0.000 2.283 160 D HA 0.680 5.305 4.640 -0.025 0.000 0.248 160 D C -0.423 175.893 176.300 0.026 0.000 1.072 160 D CA 0.120 54.078 54.000 -0.070 0.000 0.929 160 D CB 2.116 42.894 40.800 -0.037 0.000 1.182 160 D HN 0.622 nan 8.370 nan 0.000 0.433 161 A N 0.592 123.402 122.820 -0.017 0.000 2.610 161 A HA 0.604 4.909 4.320 -0.025 0.000 0.291 161 A C -1.667 175.953 177.584 0.060 0.000 1.086 161 A CA -0.661 51.442 52.037 0.110 0.000 0.677 161 A CB 1.859 20.862 19.000 0.005 0.000 1.278 161 A HN 0.329 nan 8.150 nan 0.000 0.414 162 V N 1.914 121.918 119.914 0.150 0.000 2.668 162 V HA 0.732 4.836 4.120 -0.025 0.000 0.304 162 V C -2.830 173.294 176.094 0.050 0.000 1.071 162 V CA -1.973 60.367 62.300 0.067 0.000 0.894 162 V CB 2.608 34.489 31.823 0.097 0.000 1.008 162 V HN 0.794 nan 8.190 nan 0.000 0.425 163 P HA 0.474 nan 4.420 nan 0.000 0.279 163 P C -0.961 176.347 177.300 0.013 0.000 1.239 163 P CA -0.113 62.978 63.100 -0.014 0.000 0.789 163 P CB 1.106 32.780 31.700 -0.043 0.000 0.933 164 I N 2.542 123.110 120.570 -0.004 0.000 2.439 164 I HA 0.244 4.399 4.170 -0.025 0.000 0.285 164 I C 1.044 177.255 176.117 0.157 0.000 1.021 164 I CA -0.267 61.058 61.300 0.042 0.000 1.091 164 I CB 2.192 40.172 38.000 -0.032 0.000 1.242 164 I HN 0.303 nan 8.210 nan 0.000 0.439 165 E N 3.645 123.954 120.200 0.181 0.000 2.431 165 E HA 0.093 4.427 4.350 -0.025 0.000 0.200 165 E C 1.367 177.965 176.600 -0.003 0.000 0.995 165 E CA -0.156 56.355 56.400 0.185 0.000 0.915 165 E CB 0.604 30.387 29.700 0.138 0.000 0.930 165 E HN 0.787 nan 8.360 nan 0.000 0.496 166 G N 1.992 110.804 108.800 0.021 0.000 3.008 166 G HA2 0.288 4.233 3.960 -0.025 0.000 0.272 166 G HA3 0.288 4.233 3.960 -0.025 0.000 0.272 166 G C -0.486 174.056 174.900 -0.596 0.000 0.764 166 G CA 0.019 44.987 45.100 -0.221 0.000 2.029 166 G HN 0.105 nan 8.290 nan 0.000 0.587 167 F N -1.138 118.143 119.950 -1.114 0.000 2.668 167 F HA 0.535 5.049 4.527 -0.023 0.000 0.309 167 F C -1.302 174.128 175.800 -0.618 0.000 1.117 167 F CA -2.212 55.334 58.000 -0.756 0.000 0.951 167 F CB 1.452 40.273 39.000 -0.299 0.000 1.323 167 F HN 0.004 nan 8.300 nan 0.000 0.451 168 D N 1.924 122.249 120.400 -0.124 0.000 2.393 168 D HA 0.399 5.024 4.640 -0.025 0.000 0.232 168 D C 0.923 177.243 176.300 0.034 0.000 1.192 168 D CA 0.390 54.393 54.000 0.005 0.000 0.882 168 D CB 1.732 42.664 40.800 0.220 0.000 1.038 168 D HN 0.838 nan 8.370 nan 0.000 0.499 169 A N 3.812 126.523 122.820 -0.182 0.000 2.015 169 A HA -0.018 4.287 4.320 -0.025 0.000 0.219 169 A C 2.067 179.715 177.584 0.106 0.000 1.163 169 A CA 1.497 53.552 52.037 0.030 0.000 0.646 169 A CB -0.189 18.758 19.000 -0.087 0.000 0.806 169 A HN 0.606 nan 8.150 nan 0.000 0.448 170 A N 0.147 123.006 122.820 0.064 0.000 1.898 170 A HA -0.059 4.246 4.320 -0.025 0.000 0.216 170 A C 2.091 179.733 177.584 0.097 0.000 1.181 170 A CA 1.452 53.533 52.037 0.074 0.000 0.620 170 A CB -0.544 18.489 19.000 0.054 0.000 0.819 170 A HN 0.486 nan 8.150 nan 0.000 0.442 171 I N -0.999 119.640 120.570 0.114 0.000 2.179 171 I HA -0.220 3.935 4.170 -0.025 0.000 0.242 171 I C 2.425 178.633 176.117 0.151 0.000 1.088 171 I CA 1.084 62.456 61.300 0.119 0.000 1.357 171 I CB -0.264 37.813 38.000 0.129 0.000 1.051 171 I HN 0.334 nan 8.210 nan 0.000 0.409 172 L N 0.867 122.218 121.223 0.212 0.000 2.046 172 L HA -0.228 4.096 4.340 -0.025 0.000 0.208 172 L C 1.926 178.960 176.870 0.273 0.000 1.077 172 L CA 2.007 57.006 54.840 0.265 0.000 0.747 172 L CB -0.831 41.396 42.059 0.280 0.000 0.896 172 L HN 0.166 nan 8.230 nan 0.000 0.432 173 D N -0.336 120.187 120.400 0.204 0.000 2.123 173 D HA -0.158 4.466 4.640 -0.025 0.000 0.196 173 D C 2.204 178.591 176.300 0.144 0.000 0.992 173 D CA 1.553 55.654 54.000 0.168 0.000 0.833 173 D CB -0.225 40.647 40.800 0.121 0.000 0.954 173 D HN 0.454 nan 8.370 nan 0.000 0.455 174 A N 0.656 123.540 122.820 0.107 0.000 1.902 174 A HA -0.190 4.115 4.320 -0.025 0.000 0.217 174 A C 2.119 179.721 177.584 0.029 0.000 1.181 174 A CA 1.812 53.885 52.037 0.060 0.000 0.623 174 A CB -0.517 18.510 19.000 0.045 0.000 0.818 174 A HN 0.147 nan 8.150 nan 0.000 0.443 175 E N -0.814 119.404 120.200 0.030 0.000 2.153 175 E HA -0.115 4.220 4.350 -0.025 0.000 0.194 175 E C 0.827 177.216 176.600 -0.351 0.000 0.988 175 E CA 1.258 57.573 56.400 -0.141 0.000 0.811 175 E CB -0.338 29.280 29.700 -0.136 0.000 0.746 175 E HN 0.595 nan 8.360 nan 0.000 0.466 176 F N -0.999 118.955 119.950 0.007 0.000 2.653 176 F HA 0.363 4.872 4.527 -0.030 0.000 0.304 176 F C 1.354 177.154 175.800 -0.001 0.000 1.092 176 F CA 0.263 58.261 58.000 -0.002 0.000 1.279 176 F CB 0.935 39.930 39.000 -0.008 0.000 1.044 176 F HN 0.127 nan 8.300 nan 0.000 0.564 177 G N 1.110 109.974 108.800 0.105 0.000 2.249 177 G HA2 -0.308 3.637 3.960 -0.025 0.000 0.273 177 G HA3 -0.308 3.637 3.960 -0.025 0.000 0.273 177 G C 1.075 176.026 174.900 0.085 0.000 1.036 177 G CA 0.586 45.727 45.100 0.069 0.000 0.824 177 G HN 0.460 nan 8.290 nan 0.000 0.504 178 L N -0.902 120.389 121.223 0.115 0.000 2.109 178 L HA 0.006 4.331 4.340 -0.025 0.000 0.207 178 L C 2.821 179.743 176.870 0.085 0.000 1.086 178 L CA 1.878 56.788 54.840 0.117 0.000 0.760 178 L CB -0.381 41.757 42.059 0.132 0.000 0.910 178 L HN 0.407 nan 8.230 nan 0.000 0.437 179 K N 0.318 120.752 120.400 0.056 0.000 2.026 179 K HA -0.242 4.063 4.320 -0.025 0.000 0.208 179 K C 2.186 178.782 176.600 -0.008 0.000 1.048 179 K CA 1.456 57.754 56.287 0.019 0.000 0.929 179 K CB -0.029 32.483 32.500 0.020 0.000 0.713 179 K HN 0.133 nan 8.250 nan 0.000 0.439 180 E N 1.238 121.441 120.200 0.005 0.000 2.150 180 E HA -0.182 4.153 4.350 -0.025 0.000 0.193 180 E C 1.260 177.850 176.600 -0.018 0.000 0.985 180 E CA 1.271 57.667 56.400 -0.007 0.000 0.814 180 E CB 0.164 29.867 29.700 0.004 0.000 0.752 180 E HN 0.295 nan 8.360 nan 0.000 0.466 181 K N -0.907 119.496 120.400 0.004 0.000 2.432 181 K HA 0.027 4.332 4.320 -0.025 0.000 0.196 181 K C 1.032 177.550 176.600 -0.138 0.000 1.038 181 K CA 0.582 56.879 56.287 0.016 0.000 0.986 181 K CB 0.177 32.743 32.500 0.110 0.000 0.782 181 K HN 0.257 nan 8.250 nan 0.000 0.485 182 G N 0.486 109.153 108.800 -0.221 0.000 2.140 182 G HA2 -0.241 3.704 3.960 -0.025 0.000 0.211 182 G HA3 -0.241 3.704 3.960 -0.025 0.000 0.211 182 G C -0.586 173.865 174.900 -0.748 0.000 1.013 182 G CA -0.373 44.444 45.100 -0.471 0.000 0.705 182 G HN 0.231 nan 8.290 nan 0.000 0.508 183 Y N -1.204 119.029 120.300 -0.110 0.000 2.605 183 Y HA 0.819 5.353 4.550 -0.027 0.000 0.343 183 Y C 0.378 176.251 175.900 -0.046 0.000 1.036 183 Y CA -0.441 57.597 58.100 -0.103 0.000 1.065 183 Y CB 2.334 40.718 38.460 -0.126 0.000 1.288 183 Y HN 0.208 nan 8.280 nan 0.000 0.481 184 T N 0.840 115.488 114.554 0.157 0.000 2.933 184 T HA 0.443 4.778 4.350 -0.025 0.000 0.305 184 T C -1.190 173.591 174.700 0.135 0.000 1.092 184 T CA -0.855 61.316 62.100 0.119 0.000 1.008 184 T CB 0.634 69.549 68.868 0.079 0.000 1.102 184 T HN 0.712 nan 8.240 nan 0.000 0.469 185 S N 4.426 120.220 115.700 0.156 0.000 2.548 185 S HA 0.492 4.947 4.470 -0.025 0.000 0.277 185 S C 0.888 175.673 174.600 0.308 0.000 1.315 185 S CA -0.708 57.613 58.200 0.202 0.000 1.050 185 S CB 0.690 64.036 63.200 0.243 0.000 0.918 185 S HN 0.668 nan 8.310 nan 0.000 0.497 186 L N 2.105 123.508 121.223 0.301 0.000 2.586 186 L HA 0.381 4.706 4.340 -0.025 0.000 0.204 186 L C -0.501 176.593 176.870 0.373 0.000 1.053 186 L CA -0.012 55.014 54.840 0.310 0.000 0.856 186 L CB 0.281 42.471 42.059 0.218 0.000 1.192 186 L HN 0.502 nan 8.230 nan 0.000 0.484 187 V N 0.491 120.496 119.914 0.152 0.000 2.760 187 V HA 0.410 4.515 4.120 -0.025 0.000 0.309 187 V C -0.637 175.367 176.094 -0.151 0.000 1.077 187 V CA -0.703 61.589 62.300 -0.013 0.000 0.910 187 V CB 2.697 34.298 31.823 -0.369 0.000 1.008 187 V HN -0.201 nan 8.190 nan 0.000 0.424 188 V N 4.453 124.174 119.914 -0.322 0.000 2.398 188 V HA 0.538 4.643 4.120 -0.025 0.000 0.286 188 V C -0.353 175.657 176.094 -0.140 0.000 1.026 188 V CA -0.528 61.569 62.300 -0.338 0.000 0.868 188 V CB 1.911 33.380 31.823 -0.590 0.000 0.982 188 V HN 0.624 nan 8.190 nan 0.000 0.443 189 V N 7.084 126.974 119.914 -0.040 0.000 2.327 189 V HA 0.317 4.422 4.120 -0.025 0.000 0.272 189 V C -2.519 173.579 176.094 0.007 0.000 1.019 189 V CA -1.836 60.491 62.300 0.044 0.000 0.814 189 V CB 1.511 33.470 31.823 0.227 0.000 1.040 189 V HN 0.725 nan 8.190 nan 0.000 0.440 190 P HA 0.192 nan 4.420 nan 0.000 0.268 190 P C -0.652 176.549 177.300 -0.164 0.000 1.204 190 P CA 0.279 63.236 63.100 -0.238 0.000 0.768 190 P CB 0.870 32.322 31.700 -0.413 0.000 0.842 191 V N 2.900 122.691 119.914 -0.205 0.000 2.709 191 V HA 0.889 4.994 4.120 -0.025 0.000 0.308 191 V C 0.615 176.639 176.094 -0.117 0.000 1.062 191 V CA 0.085 62.343 62.300 -0.070 0.000 0.901 191 V CB 1.605 33.422 31.823 -0.010 0.000 1.003 191 V HN 0.888 nan 8.190 nan 0.000 0.425 192 G N 2.832 111.636 108.800 0.008 0.000 2.593 192 G HA2 0.300 4.245 3.960 -0.025 0.000 0.103 192 G HA3 0.300 4.245 3.960 -0.025 0.000 0.103 192 G C -1.397 173.376 174.900 -0.212 0.000 1.103 192 G CA -0.509 44.574 45.100 -0.027 0.000 1.109 192 G HN 0.611 nan 8.290 nan 0.000 0.516 193 H N 1.090 120.344 119.070 0.306 0.000 2.667 193 H HA 0.360 4.901 4.556 -0.025 0.000 0.353 193 H C -0.351 175.021 175.328 0.074 0.000 1.072 193 H CA -0.393 55.735 56.048 0.133 0.000 1.214 193 H CB 1.465 31.241 29.762 0.024 0.000 1.600 193 H HN 0.807 nan 8.280 nan 0.000 0.527 194 H N 1.225 120.294 119.070 -0.001 0.000 2.771 194 H HA 0.175 4.715 4.556 -0.026 0.000 0.364 194 H C -0.255 175.061 175.328 -0.020 0.000 1.133 194 H CA -0.204 55.748 56.048 -0.159 0.000 1.423 194 H CB 0.794 30.473 29.762 -0.138 0.000 1.425 194 H HN 0.533 nan 8.280 nan 0.000 0.606 195 S N 1.242 116.951 115.700 0.016 0.000 2.713 195 S HA 0.206 4.661 4.470 -0.025 0.000 0.283 195 S C 1.656 176.310 174.600 0.091 0.000 1.161 195 S CA -0.329 57.876 58.200 0.009 0.000 0.999 195 S CB 1.253 64.482 63.200 0.048 0.000 1.039 195 S HN 0.734 nan 8.310 nan 0.000 0.548 196 V N -1.632 118.315 119.914 0.054 0.000 2.688 196 V HA -0.104 4.001 4.120 -0.025 0.000 0.256 196 V C 1.682 177.832 176.094 0.092 0.000 1.084 196 V CA 1.924 64.273 62.300 0.082 0.000 1.103 196 V CB -1.430 30.421 31.823 0.047 0.000 0.688 196 V HN 0.792 nan 8.190 nan 0.000 0.480 197 E N 0.640 120.892 120.200 0.087 0.000 2.478 197 E HA 0.016 4.351 4.350 -0.025 0.000 0.198 197 E C 0.869 177.532 176.600 0.105 0.000 1.046 197 E CA 0.602 57.063 56.400 0.102 0.000 0.870 197 E CB -0.512 29.248 29.700 0.099 0.000 0.818 197 E HN 0.749 nan 8.360 nan 0.000 0.527 198 D N 0.218 120.654 120.400 0.060 0.000 2.398 198 D HA -0.082 4.543 4.640 -0.025 0.000 0.250 198 D C 0.648 176.897 176.300 -0.084 0.000 1.287 198 D CA -0.265 53.696 54.000 -0.065 0.000 0.992 198 D CB -0.213 40.554 40.800 -0.055 0.000 1.071 198 D HN 0.075 nan 8.370 nan 0.000 0.514 199 F N 2.779 122.733 119.950 0.008 0.000 2.269 199 F HA -0.078 4.432 4.527 -0.028 0.000 0.301 199 F C 1.514 177.287 175.800 -0.045 0.000 1.082 199 F CA 0.486 58.479 58.000 -0.011 0.000 1.360 199 F CB -0.782 38.222 39.000 0.008 0.000 1.041 199 F HN 0.197 nan 8.300 nan 0.000 0.512 200 N N 0.772 119.185 118.700 -0.478 0.000 2.467 200 N HA 0.075 4.800 4.740 -0.025 0.000 0.184 200 N C 1.717 176.993 175.510 -0.390 0.000 1.106 200 N CA 0.810 53.688 53.050 -0.286 0.000 0.892 200 N CB -0.222 38.068 38.487 -0.328 0.000 0.969 200 N HN 0.399 nan 8.380 nan 0.000 0.454 201 A N -0.882 121.612 122.820 -0.543 0.000 2.014 201 A HA -0.043 4.262 4.320 -0.025 0.000 0.218 201 A C 1.965 179.253 177.584 -0.493 0.000 1.163 201 A CA 1.762 53.249 52.037 -0.917 0.000 0.652 201 A CB -0.575 17.934 19.000 -0.818 0.000 0.808 201 A HN 0.451 nan 8.150 nan 0.000 0.449 202 T N -3.229 111.175 114.554 -0.251 0.000 3.054 202 T HA 0.473 4.808 4.350 -0.025 0.000 0.255 202 T C 0.417 175.071 174.700 -0.077 0.000 1.035 202 T CA -0.316 61.706 62.100 -0.129 0.000 0.941 202 T CB -0.279 68.554 68.868 -0.058 0.000 1.026 202 T HN 0.154 nan 8.240 nan 0.000 0.533 203 L N 2.355 123.539 121.223 -0.065 0.000 2.418 203 L HA 0.464 4.789 4.340 -0.025 0.000 0.265 203 L C -2.023 174.828 176.870 -0.030 0.000 1.143 203 L CA -2.346 52.488 54.840 -0.011 0.000 0.809 203 L CB 0.383 42.474 42.059 0.054 0.000 1.124 203 L HN 0.041 nan 8.230 nan 0.000 0.456 204 P HA 0.093 nan 4.420 nan 0.000 0.271 204 P C -0.785 176.515 177.300 -0.000 0.000 1.216 204 P CA -0.356 62.738 63.100 -0.010 0.000 0.776 204 P CB 0.527 32.226 31.700 -0.002 0.000 0.881 205 K N 1.260 121.659 120.400 -0.002 0.000 2.258 205 K HA 0.375 4.680 4.320 -0.025 0.000 0.264 205 K C -0.222 176.387 176.600 0.015 0.000 1.007 205 K CA -0.176 56.117 56.287 0.011 0.000 0.941 205 K CB 0.274 32.779 32.500 0.010 0.000 0.966 205 K HN 0.401 nan 8.250 nan 0.000 0.480 206 S N 2.555 118.268 115.700 0.022 0.000 2.571 206 S HA 0.556 5.011 4.470 -0.025 0.000 0.284 206 S C -1.534 173.079 174.600 0.022 0.000 1.128 206 S CA -0.939 57.274 58.200 0.021 0.000 0.970 206 S CB 0.764 63.978 63.200 0.024 0.000 1.039 206 S HN 0.571 nan 8.310 nan 0.000 0.485 207 R N 2.930 123.441 120.500 0.019 0.000 2.698 207 R HA 0.438 4.763 4.340 -0.025 0.000 0.275 207 R C -0.832 175.478 176.300 0.017 0.000 1.001 207 R CA -0.810 55.302 56.100 0.019 0.000 0.896 207 R CB 1.059 31.370 30.300 0.018 0.000 1.218 207 R HN 0.682 nan 8.270 nan 0.000 0.462 208 L N 3.716 124.950 121.223 0.018 0.000 2.506 208 L HA 0.100 4.425 4.340 -0.025 0.000 0.281 208 L C -1.380 175.498 176.870 0.014 0.000 1.228 208 L CA -1.017 53.832 54.840 0.016 0.000 0.850 208 L CB -0.039 42.030 42.059 0.016 0.000 1.110 208 L HN 0.273 nan 8.230 nan 0.000 0.496 209 P HA 0.066 nan 4.420 nan 0.000 0.274 209 P C -0.321 176.986 177.300 0.012 0.000 1.231 209 P CA -0.412 62.695 63.100 0.011 0.000 0.790 209 P CB 0.759 32.465 31.700 0.010 0.000 0.951 210 Q N 1.249 121.056 119.800 0.012 0.000 2.226 210 Q HA -0.193 4.132 4.340 -0.025 0.000 0.204 210 Q C 1.554 177.561 176.000 0.012 0.000 0.975 210 Q CA 1.699 57.509 55.803 0.012 0.000 0.866 210 Q CB -0.438 28.307 28.738 0.012 0.000 0.915 210 Q HN 0.595 nan 8.270 nan 0.000 0.440 211 N N 0.381 119.088 118.700 0.011 0.000 2.443 211 N HA -0.140 4.585 4.740 -0.025 0.000 0.184 211 N C 1.190 176.706 175.510 0.011 0.000 1.037 211 N CA 1.152 54.208 53.050 0.010 0.000 0.896 211 N CB -0.203 38.289 38.487 0.009 0.000 0.959 211 N HN 0.320 nan 8.380 nan 0.000 0.442 212 I N -0.349 120.228 120.570 0.011 0.000 2.729 212 I HA -0.049 4.106 4.170 -0.025 0.000 0.256 212 I C 1.727 177.852 176.117 0.013 0.000 1.115 212 I CA 1.300 62.607 61.300 0.012 0.000 1.446 212 I CB -0.174 37.833 38.000 0.012 0.000 1.176 212 I HN 0.300 nan 8.210 nan 0.000 0.446 213 T N -1.384 113.179 114.554 0.014 0.000 3.065 213 T HA 0.232 4.567 4.350 -0.025 0.000 0.252 213 T C 0.333 175.043 174.700 0.017 0.000 1.099 213 T CA 0.040 62.150 62.100 0.016 0.000 1.063 213 T CB 0.111 68.990 68.868 0.017 0.000 0.948 213 T HN 0.091 nan 8.240 nan 0.000 0.506 214 L N 1.347 122.580 121.223 0.016 0.000 2.438 214 L HA 0.592 4.917 4.340 -0.025 0.000 0.270 214 L C -1.456 175.423 176.870 0.015 0.000 0.972 214 L CA -0.409 54.441 54.840 0.016 0.000 0.831 214 L CB 2.329 44.398 42.059 0.016 0.000 1.273 214 L HN -0.020 nan 8.230 nan 0.000 0.405 215 T N 3.129 117.692 114.554 0.016 0.000 2.792 215 T HA 0.404 4.739 4.350 -0.025 0.000 0.280 215 T C -0.805 173.904 174.700 0.015 0.000 0.990 215 T CA -0.481 61.628 62.100 0.015 0.000 0.960 215 T CB 1.425 70.302 68.868 0.015 0.000 0.939 215 T HN 0.521 nan 8.240 nan 0.000 0.439 216 E N 1.912 122.120 120.200 0.014 0.000 2.175 216 E HA 0.596 4.931 4.350 -0.025 0.000 0.278 216 E C -0.146 176.462 176.600 0.013 0.000 0.969 216 E CA -0.763 55.645 56.400 0.014 0.000 0.796 216 E CB 1.541 31.249 29.700 0.012 0.000 1.104 216 E HN 0.488 nan 8.360 nan 0.000 0.395 217 V N 0.000 119.922 119.914 0.014 0.000 2.409 217 V HA 0.000 4.105 4.120 -0.025 0.000 0.244 217 V CA 0.000 62.308 62.300 0.013 0.000 1.235 217 V CB 0.000 31.831 31.823 0.014 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556