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 1acm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTATRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 51.926 52.037 -0.186 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.098 0.000 0.831 2 N N 2.145 120.820 118.700 -0.042 0.000 2.354 2 N HA 0.485 5.223 4.740 -0.004 0.000 0.246 2 N C -1.824 173.732 175.510 0.077 0.000 1.285 2 N CA -0.790 52.277 53.050 0.027 0.000 0.925 2 N CB 0.301 38.812 38.487 0.040 0.000 1.174 2 N HN 0.184 nan 8.380 nan 0.000 0.478 3 P HA -0.057 nan 4.420 nan 0.000 0.220 3 P C 0.610 177.956 177.300 0.078 0.000 1.148 3 P CA 1.159 64.298 63.100 0.065 0.000 0.803 3 P CB 0.167 31.895 31.700 0.046 0.000 0.782 4 L N -3.384 117.895 121.223 0.093 0.000 2.607 4 L HA 0.135 4.472 4.340 -0.004 0.000 0.228 4 L C 0.651 177.574 176.870 0.088 0.000 1.123 4 L CA -0.609 54.278 54.840 0.078 0.000 0.890 4 L CB -0.526 41.578 42.059 0.075 0.000 1.103 4 L HN -0.049 nan 8.230 nan 0.000 0.468 5 Y N 2.681 122.983 120.300 0.002 0.000 2.745 5 Y HA -0.112 4.436 4.550 -0.004 0.000 0.335 5 Y C 1.167 177.054 175.900 -0.022 0.000 1.212 5 Y CA 0.108 58.206 58.100 -0.002 0.000 1.535 5 Y CB -0.085 38.374 38.460 -0.000 0.000 1.220 5 Y HN 0.217 nan 8.280 nan 0.000 0.531 6 Q N 1.908 121.377 119.800 -0.552 0.000 2.468 6 Q HA -0.333 4.004 4.340 -0.004 0.000 0.256 6 Q C -0.197 175.611 176.000 -0.321 0.000 0.984 6 Q CA 1.160 56.673 55.803 -0.484 0.000 1.110 6 Q CB -0.761 27.574 28.738 -0.673 0.000 1.527 6 Q HN 0.728 nan 8.270 nan 0.000 0.535 7 K N 0.561 120.844 120.400 -0.195 0.000 2.202 7 K HA 0.192 4.510 4.320 -0.004 0.000 0.264 7 K C 0.005 176.527 176.600 -0.130 0.000 1.010 7 K CA -0.476 55.713 56.287 -0.163 0.000 0.940 7 K CB 0.499 32.972 32.500 -0.045 0.000 0.983 7 K HN 0.076 nan 8.250 nan 0.000 0.475 8 H N 2.253 121.309 119.070 -0.023 0.000 2.683 8 H HA 0.113 4.666 4.556 -0.004 0.000 0.339 8 H C -0.050 175.284 175.328 0.010 0.000 1.081 8 H CA -0.061 55.979 56.048 -0.013 0.000 1.432 8 H CB 0.600 30.352 29.762 -0.017 0.000 1.462 8 H HN 0.238 nan 8.280 nan 0.000 0.557 9 I N 5.455 126.114 120.570 0.149 0.000 2.361 9 I HA 0.087 4.255 4.170 -0.004 0.000 0.282 9 I C 1.219 177.399 176.117 0.104 0.000 1.075 9 I CA 0.140 61.510 61.300 0.117 0.000 1.205 9 I CB -0.146 37.929 38.000 0.125 0.000 1.406 9 I HN 0.576 nan 8.210 nan 0.000 0.481 10 I N 1.996 122.617 120.570 0.086 0.000 3.300 10 I HA 0.078 4.246 4.170 -0.004 0.000 0.279 10 I C 0.922 177.082 176.117 0.072 0.000 1.172 10 I CA 0.533 61.870 61.300 0.061 0.000 1.431 10 I CB 0.601 38.615 38.000 0.024 0.000 1.240 10 I HN 0.498 nan 8.210 nan 0.000 0.453 11 S N 0.017 115.759 115.700 0.071 0.000 2.549 11 S HA 0.396 4.864 4.470 -0.004 0.000 0.280 11 S C 0.572 175.219 174.600 0.077 0.000 1.109 11 S CA -0.646 57.599 58.200 0.075 0.000 0.905 11 S CB 1.629 64.860 63.200 0.052 0.000 1.081 11 S HN 0.062 nan 8.310 nan 0.000 0.477 12 I N 3.565 124.186 120.570 0.085 0.000 2.614 12 I HA -0.080 4.088 4.170 -0.004 0.000 0.258 12 I C 2.203 178.356 176.117 0.061 0.000 1.189 12 I CA 1.024 62.372 61.300 0.079 0.000 1.462 12 I CB -1.449 36.603 38.000 0.086 0.000 1.092 12 I HN 0.791 nan 8.210 nan 0.000 0.442 13 N N 0.929 119.661 118.700 0.054 0.000 2.364 13 N HA -0.166 4.571 4.740 -0.004 0.000 0.183 13 N C 0.530 176.056 175.510 0.027 0.000 1.022 13 N CA 0.871 53.943 53.050 0.037 0.000 0.883 13 N CB 0.240 38.745 38.487 0.031 0.000 0.965 13 N HN 0.344 nan 8.380 nan 0.000 0.438 14 D N 0.131 120.550 120.400 0.033 0.000 2.340 14 D HA 0.122 4.759 4.640 -0.004 0.000 0.217 14 D C 0.134 176.452 176.300 0.030 0.000 1.081 14 D CA 0.227 54.244 54.000 0.027 0.000 0.842 14 D CB 0.706 41.525 40.800 0.032 0.000 0.934 14 D HN 0.273 nan 8.370 nan 0.000 0.511 15 L N 0.695 121.939 121.223 0.035 0.000 2.330 15 L HA 0.343 4.681 4.340 -0.004 0.000 0.271 15 L C 0.682 177.562 176.870 0.017 0.000 1.013 15 L CA -0.753 54.108 54.840 0.035 0.000 0.816 15 L CB 1.898 43.990 42.059 0.055 0.000 1.287 15 L HN -0.134 nan 8.230 nan 0.000 0.435 16 S N 0.546 116.249 115.700 0.004 0.000 2.713 16 S HA 0.356 4.823 4.470 -0.004 0.000 0.283 16 S C 0.826 175.390 174.600 -0.060 0.000 1.161 16 S CA -0.769 57.414 58.200 -0.030 0.000 0.999 16 S CB 1.832 65.016 63.200 -0.026 0.000 1.039 16 S HN 0.718 nan 8.310 nan 0.000 0.548 17 R N 0.459 120.867 120.500 -0.153 0.000 2.103 17 R HA -0.176 4.161 4.340 -0.004 0.000 0.242 17 R C 0.896 177.123 176.300 -0.122 0.000 1.142 17 R CA 2.261 58.179 56.100 -0.302 0.000 0.960 17 R CB -0.682 29.332 30.300 -0.477 0.000 0.858 17 R HN 0.757 nan 8.270 nan 0.000 0.439 18 D N 0.583 120.946 120.400 -0.062 0.000 2.097 18 D HA -0.152 4.486 4.640 -0.004 0.000 0.195 18 D C 1.468 177.788 176.300 0.034 0.000 0.989 18 D CA 1.209 55.209 54.000 -0.001 0.000 0.827 18 D CB -0.450 40.348 40.800 -0.003 0.000 0.966 18 D HN 0.298 nan 8.370 nan 0.000 0.456 19 D N 0.577 120.996 120.400 0.032 0.000 2.149 19 D HA -0.105 4.533 4.640 -0.004 0.000 0.198 19 D C 2.400 178.748 176.300 0.080 0.000 0.990 19 D CA 0.452 54.484 54.000 0.053 0.000 0.839 19 D CB -0.260 40.568 40.800 0.047 0.000 0.948 19 D HN 0.259 nan 8.370 nan 0.000 0.460 20 L N 0.374 121.657 121.223 0.100 0.000 2.027 20 L HA -0.129 4.209 4.340 -0.004 0.000 0.206 20 L C 2.028 179.006 176.870 0.179 0.000 1.074 20 L CA 1.028 55.963 54.840 0.158 0.000 0.745 20 L CB -0.520 41.683 42.059 0.239 0.000 0.898 20 L HN -0.011 nan 8.230 nan 0.000 0.433 21 N N -0.150 118.659 118.700 0.183 0.000 2.223 21 N HA -0.200 4.537 4.740 -0.004 0.000 0.185 21 N C 1.724 177.310 175.510 0.126 0.000 1.016 21 N CA 0.628 53.785 53.050 0.179 0.000 0.863 21 N CB -0.019 38.566 38.487 0.163 0.000 0.983 21 N HN 0.125 nan 8.380 nan 0.000 0.429 22 L N 0.873 122.155 121.223 0.099 0.000 1.976 22 L HA -0.107 4.231 4.340 -0.004 0.000 0.209 22 L C 1.934 178.852 176.870 0.080 0.000 1.071 22 L CA 1.465 56.352 54.840 0.079 0.000 0.746 22 L CB -0.743 41.356 42.059 0.066 0.000 0.890 22 L HN -0.042 nan 8.230 nan 0.000 0.432 23 V N -0.156 119.808 119.914 0.084 0.000 2.324 23 V HA -0.351 3.767 4.120 -0.004 0.000 0.250 23 V C 2.645 178.777 176.094 0.063 0.000 1.060 23 V CA 2.234 64.576 62.300 0.069 0.000 1.042 23 V CB -0.756 31.112 31.823 0.075 0.000 0.650 23 V HN 0.458 nan 8.190 nan 0.000 0.450 24 L N -0.028 121.262 121.223 0.112 0.000 2.046 24 L HA -0.146 4.192 4.340 -0.004 0.000 0.208 24 L C 2.702 179.664 176.870 0.153 0.000 1.077 24 L CA 1.668 56.608 54.840 0.166 0.000 0.747 24 L CB -0.749 41.439 42.059 0.214 0.000 0.896 24 L HN 0.342 nan 8.230 nan 0.000 0.432 25 A N -0.630 122.260 122.820 0.117 0.000 1.933 25 A HA -0.185 4.132 4.320 -0.004 0.000 0.218 25 A C 2.339 179.963 177.584 0.067 0.000 1.175 25 A CA 2.237 54.331 52.037 0.095 0.000 0.628 25 A CB -0.891 18.154 19.000 0.075 0.000 0.814 25 A HN 0.425 nan 8.150 nan 0.000 0.444 26 T N 0.240 114.824 114.554 0.049 0.000 2.867 26 T HA 0.088 4.436 4.350 -0.004 0.000 0.268 26 T C 2.156 176.855 174.700 -0.001 0.000 1.057 26 T CA 1.191 63.308 62.100 0.028 0.000 1.136 26 T CB -0.346 68.542 68.868 0.032 0.000 0.874 26 T HN 0.571 nan 8.240 nan 0.000 0.466 27 A N 1.735 124.527 122.820 -0.046 0.000 1.877 27 A HA 0.176 4.494 4.320 -0.004 0.000 0.216 27 A C 2.675 180.178 177.584 -0.136 0.000 1.186 27 A CA 1.732 53.655 52.037 -0.190 0.000 0.620 27 A CB -1.154 17.531 19.000 -0.526 0.000 0.822 27 A HN 0.507 nan 8.150 nan 0.000 0.443 28 A N -0.344 122.508 122.820 0.052 0.000 1.969 28 A HA -0.129 4.188 4.320 -0.004 0.000 0.218 28 A C 2.096 179.689 177.584 0.015 0.000 1.169 28 A CA 1.781 53.888 52.037 0.116 0.000 0.635 28 A CB -0.367 18.737 19.000 0.173 0.000 0.810 28 A HN 0.568 nan 8.150 nan 0.000 0.445 29 K N -0.349 120.061 120.400 0.017 0.000 1.984 29 K HA 0.013 4.331 4.320 -0.004 0.000 0.209 29 K C 1.752 178.350 176.600 -0.003 0.000 1.046 29 K CA 1.417 57.710 56.287 0.009 0.000 0.934 29 K CB -0.406 32.106 32.500 0.019 0.000 0.717 29 K HN 0.410 nan 8.250 nan 0.000 0.438 30 L N 1.312 122.537 121.223 0.003 0.000 2.265 30 L HA -0.147 4.191 4.340 -0.004 0.000 0.215 30 L C 2.508 179.386 176.870 0.013 0.000 1.117 30 L CA 0.959 55.816 54.840 0.028 0.000 0.782 30 L CB -0.226 41.870 42.059 0.060 0.000 0.914 30 L HN 0.193 nan 8.230 nan 0.000 0.441 31 K N 0.312 120.632 120.400 -0.133 0.000 2.155 31 K HA -0.116 4.202 4.320 -0.004 0.000 0.203 31 K C 2.129 178.601 176.600 -0.214 0.000 1.052 31 K CA 1.064 57.090 56.287 -0.434 0.000 0.948 31 K CB 0.041 32.011 32.500 -0.883 0.000 0.728 31 K HN 0.253 nan 8.250 nan 0.000 0.448 32 A N 0.859 123.613 122.820 -0.110 0.000 1.854 32 A HA -0.015 4.303 4.320 -0.004 0.000 0.214 32 A C 0.690 178.262 177.584 -0.020 0.000 1.192 32 A CA 0.960 52.964 52.037 -0.054 0.000 0.611 32 A CB -0.060 18.922 19.000 -0.029 0.000 0.832 32 A HN 0.308 nan 8.150 nan 0.000 0.442 33 N N -0.311 118.386 118.700 -0.004 0.000 2.454 33 N HA 0.367 5.104 4.740 -0.004 0.000 0.291 33 N C -3.148 172.378 175.510 0.027 0.000 1.079 33 N CA -1.018 52.040 53.050 0.013 0.000 0.893 33 N CB 2.005 40.499 38.487 0.011 0.000 1.512 33 N HN -0.026 nan 8.380 nan 0.000 0.497 34 P HA 0.077 nan 4.420 nan 0.000 0.271 34 P C -0.595 176.730 177.300 0.041 0.000 1.238 34 P CA 0.163 63.295 63.100 0.053 0.000 0.794 34 P CB 0.641 32.375 31.700 0.056 0.000 0.959 35 Q N 0.159 119.984 119.800 0.042 0.000 3.180 35 Q HA 0.235 4.572 4.340 -0.004 0.000 0.317 35 Q C -2.105 173.912 176.000 0.028 0.000 0.824 35 Q CA -1.045 54.777 55.803 0.032 0.000 0.926 35 Q CB 0.304 29.062 28.738 0.033 0.000 1.487 35 Q HN 0.202 nan 8.270 nan 0.000 0.389 36 P HA -0.157 nan 4.420 nan 0.000 0.224 36 P C -0.026 177.280 177.300 0.010 0.000 1.142 36 P CA 1.206 64.318 63.100 0.021 0.000 0.778 36 P CB 0.394 32.105 31.700 0.018 0.000 0.764 37 E N -2.125 118.077 120.200 0.004 0.000 2.876 37 E HA 0.185 4.533 4.350 -0.004 0.000 0.208 37 E C 1.244 177.841 176.600 -0.005 0.000 0.981 37 E CA -0.234 56.157 56.400 -0.015 0.000 1.174 37 E CB -0.405 29.282 29.700 -0.022 0.000 1.047 37 E HN 0.280 nan 8.360 nan 0.000 0.477 38 L N 0.007 121.237 121.223 0.011 0.000 2.201 38 L HA 0.045 4.382 4.340 -0.004 0.000 0.212 38 L C 1.087 177.972 176.870 0.025 0.000 1.105 38 L CA 1.134 55.987 54.840 0.021 0.000 0.775 38 L CB 0.265 42.342 42.059 0.030 0.000 0.913 38 L HN 0.113 nan 8.230 nan 0.000 0.440 39 L N -0.267 120.967 121.223 0.018 0.000 3.218 39 L HA 0.176 4.514 4.340 -0.004 0.000 0.279 39 L C 0.036 176.908 176.870 0.003 0.000 1.287 39 L CA -0.358 54.497 54.840 0.025 0.000 1.024 39 L CB 0.468 42.544 42.059 0.030 0.000 1.409 39 L HN -0.035 nan 8.230 nan 0.000 0.580 40 K N 0.237 120.616 120.400 -0.035 0.000 2.448 40 K HA 0.055 4.373 4.320 -0.004 0.000 0.278 40 K C 0.401 176.959 176.600 -0.070 0.000 1.009 40 K CA 0.608 56.810 56.287 -0.141 0.000 0.995 40 K CB 0.038 32.394 32.500 -0.241 0.000 0.917 40 K HN 0.247 nan 8.250 nan 0.000 0.481 41 H N 0.206 119.294 119.070 0.031 0.000 3.109 41 H HA -0.176 4.378 4.556 -0.004 0.000 0.245 41 H C -0.797 174.549 175.328 0.029 0.000 1.187 41 H CA 0.907 56.973 56.048 0.029 0.000 1.136 41 H CB -0.753 29.026 29.762 0.028 0.000 1.243 41 H HN 0.491 nan 8.280 nan 0.000 0.328 42 K N 0.886 121.350 120.400 0.107 0.000 2.118 42 K HA 0.651 4.969 4.320 -0.004 0.000 0.254 42 K C -0.390 176.243 176.600 0.056 0.000 0.961 42 K CA -0.759 55.574 56.287 0.077 0.000 0.876 42 K CB 2.843 35.378 32.500 0.059 0.000 1.077 42 K HN -0.112 nan 8.250 nan 0.000 0.440 43 V N 3.911 123.854 119.914 0.048 0.000 2.483 43 V HA 0.412 4.530 4.120 -0.004 0.000 0.297 43 V C -0.487 175.620 176.094 0.022 0.000 1.027 43 V CA -0.791 61.529 62.300 0.033 0.000 0.855 43 V CB 1.382 33.230 31.823 0.043 0.000 0.995 43 V HN 0.615 nan 8.190 nan 0.000 0.424 44 I N 3.623 124.190 120.570 -0.005 0.000 2.441 44 I HA 0.713 4.880 4.170 -0.004 0.000 0.295 44 I C 0.559 176.654 176.117 -0.036 0.000 0.994 44 I CA -0.543 60.744 61.300 -0.022 0.000 1.144 44 I CB 1.923 39.898 38.000 -0.042 0.000 1.314 44 I HN 0.680 nan 8.210 nan 0.000 0.445 45 A N 4.029 126.824 122.820 -0.042 0.000 2.331 45 A HA 0.508 4.825 4.320 -0.004 0.000 0.283 45 A C -0.021 177.487 177.584 -0.127 0.000 1.142 45 A CA -0.215 51.781 52.037 -0.068 0.000 0.812 45 A CB 0.754 19.724 19.000 -0.048 0.000 1.074 45 A HN 0.596 nan 8.150 nan 0.000 0.497 46 S N 1.273 116.880 115.700 -0.155 0.000 2.528 46 S HA 0.363 4.831 4.470 -0.004 0.000 0.303 46 S C -0.816 173.621 174.600 -0.272 0.000 1.123 46 S CA -0.458 57.685 58.200 -0.095 0.000 1.138 46 S CB -0.310 62.874 63.200 -0.026 0.000 0.984 46 S HN 0.704 nan 8.310 nan 0.000 0.474 47 C N 6.181 125.232 119.300 -0.416 0.000 2.185 47 C HA 0.467 4.924 4.460 -0.004 0.000 0.357 47 C C -0.462 174.153 174.990 -0.625 0.000 1.053 47 C CA -0.808 57.681 59.018 -0.883 0.000 1.552 47 C CB -2.024 25.360 27.740 -0.593 0.000 1.679 47 C HN 0.761 nan 8.230 nan 0.000 0.453 48 F N 2.095 121.748 119.950 -0.495 0.000 2.350 48 F HA 0.352 4.876 4.527 -0.004 0.000 0.365 48 F C 0.646 176.446 175.800 -0.000 0.000 1.122 48 F CA -0.843 57.081 58.000 -0.128 0.000 1.139 48 F CB 0.311 39.268 39.000 -0.071 0.000 1.220 48 F HN 0.498 nan 8.300 nan 0.000 0.499 49 F N 0.906 120.945 119.950 0.148 0.000 2.692 49 F HA 0.189 4.713 4.527 -0.004 0.000 0.303 49 F C 0.824 176.620 175.800 -0.007 0.000 1.114 49 F CA 0.128 58.185 58.000 0.094 0.000 1.361 49 F CB 0.009 38.978 39.000 -0.053 0.000 1.063 49 F HN 0.379 nan 8.300 nan 0.000 0.550 50 E N -0.129 120.194 120.200 0.205 0.000 2.412 50 E HA 0.631 4.979 4.350 -0.004 0.000 0.279 50 E C -1.001 175.712 176.600 0.188 0.000 0.984 50 E CA -1.074 55.406 56.400 0.132 0.000 0.788 50 E CB 2.007 31.755 29.700 0.080 0.000 1.277 50 E HN -0.053 nan 8.360 nan 0.000 0.455 51 A N 1.345 124.242 122.820 0.128 0.000 2.531 51 A HA 0.394 4.712 4.320 -0.004 0.000 0.236 51 A C -0.190 177.478 177.584 0.140 0.000 1.062 51 A CA 0.666 52.770 52.037 0.113 0.000 0.760 51 A CB 0.476 19.517 19.000 0.069 0.000 0.995 51 A HN 0.295 nan 8.150 nan 0.000 0.501 52 S N 0.472 116.223 115.700 0.084 0.000 2.563 52 S HA 0.513 4.980 4.470 -0.004 0.000 0.279 52 S C 0.430 175.006 174.600 -0.039 0.000 1.155 52 S CA 0.056 58.283 58.200 0.045 0.000 0.928 52 S CB 1.151 64.365 63.200 0.023 0.000 1.107 52 S HN 0.790 nan 8.310 nan 0.000 0.462 53 T N 3.090 117.639 114.554 -0.010 0.000 3.146 53 T HA 0.297 4.645 4.350 -0.004 0.000 0.235 53 T C 2.089 176.771 174.700 -0.031 0.000 0.985 53 T CA 0.830 62.912 62.100 -0.031 0.000 1.265 53 T CB -0.736 68.130 68.868 -0.004 0.000 0.946 53 T HN 0.710 nan 8.240 nan 0.000 0.418 54 A N 1.815 124.648 122.820 0.022 0.000 1.832 54 A HA -0.095 4.223 4.320 -0.004 0.000 0.214 54 A C 2.483 180.099 177.584 0.055 0.000 1.200 54 A CA 2.337 54.397 52.037 0.038 0.000 0.610 54 A CB -1.546 17.500 19.000 0.076 0.000 0.842 54 A HN 0.471 nan 8.150 nan 0.000 0.444 55 T N -0.455 114.184 114.554 0.141 0.000 2.653 55 T HA -0.246 4.102 4.350 -0.004 0.000 0.268 55 T C 2.072 176.903 174.700 0.218 0.000 1.035 55 T CA 1.905 64.162 62.100 0.262 0.000 1.154 55 T CB -0.300 68.852 68.868 0.472 0.000 0.862 55 T HN 0.540 nan 8.240 nan 0.000 0.441 56 R N 0.453 120.847 120.500 -0.176 0.000 2.062 56 R HA 0.040 4.377 4.340 -0.004 0.000 0.231 56 R C 2.440 178.637 176.300 -0.171 0.000 1.136 56 R CA 1.150 56.910 56.100 -0.565 0.000 0.948 56 R CB -0.330 29.266 30.300 -1.173 0.000 0.845 56 R HN 0.355 nan 8.270 nan 0.000 0.430 57 L N 0.721 121.871 121.223 -0.121 0.000 2.217 57 L HA -0.074 4.264 4.340 -0.004 0.000 0.211 57 L C 2.498 179.362 176.870 -0.010 0.000 1.107 57 L CA 1.317 56.123 54.840 -0.055 0.000 0.783 57 L CB -0.408 41.618 42.059 -0.055 0.000 0.919 57 L HN 0.385 nan 8.230 nan 0.000 0.442 58 S N -0.565 115.129 115.700 -0.010 0.000 2.395 58 S HA -0.113 4.355 4.470 -0.004 0.000 0.225 58 S C 1.888 176.476 174.600 -0.019 0.000 1.027 58 S CA 0.486 58.655 58.200 -0.051 0.000 0.965 58 S CB -0.574 62.566 63.200 -0.099 0.000 0.812 58 S HN 0.189 nan 8.310 nan 0.000 0.482 59 F N 2.511 122.454 119.950 -0.011 0.000 2.102 59 F HA 0.034 4.559 4.527 -0.004 0.000 0.298 59 F C 2.889 178.671 175.800 -0.030 0.000 1.105 59 F CA 1.398 59.403 58.000 0.008 0.000 1.239 59 F CB -0.628 38.421 39.000 0.081 0.000 0.991 59 F HN 0.246 nan 8.300 nan 0.000 0.474 60 Q N -1.148 118.746 119.800 0.157 0.000 2.224 60 Q HA -0.137 4.201 4.340 -0.004 0.000 0.203 60 Q C 2.034 178.080 176.000 0.076 0.000 0.970 60 Q CA 1.796 57.626 55.803 0.046 0.000 0.865 60 Q CB -0.368 28.399 28.738 0.048 0.000 0.922 60 Q HN 0.348 nan 8.270 nan 0.000 0.445 61 T N 0.322 114.933 114.554 0.094 0.000 2.770 61 T HA -0.088 4.260 4.350 -0.004 0.000 0.263 61 T C 2.119 176.850 174.700 0.052 0.000 1.039 61 T CA 1.256 63.415 62.100 0.099 0.000 1.142 61 T CB -0.117 68.763 68.868 0.021 0.000 0.868 61 T HN 0.179 nan 8.240 nan 0.000 0.435 62 S N 1.688 117.392 115.700 0.007 0.000 2.353 62 S HA -0.122 4.345 4.470 -0.004 0.000 0.222 62 S C 2.139 176.748 174.600 0.016 0.000 1.035 62 S CA 1.442 59.641 58.200 -0.003 0.000 1.025 62 S CB -0.478 62.707 63.200 -0.024 0.000 0.902 62 S HN 0.417 nan 8.310 nan 0.000 0.440 63 M N 0.369 119.967 119.600 -0.004 0.000 2.106 63 M HA -0.191 4.286 4.480 -0.004 0.000 0.259 63 M C 2.027 178.244 176.300 -0.138 0.000 1.068 63 M CA 1.720 56.970 55.300 -0.084 0.000 1.100 63 M CB -0.620 31.872 32.600 -0.179 0.000 1.351 63 M HN 0.404 nan 8.290 nan 0.000 0.404 64 H N -0.745 118.340 119.070 0.025 0.000 2.395 64 H HA 0.048 4.601 4.556 -0.004 0.000 0.299 64 H C 1.943 177.276 175.328 0.007 0.000 1.070 64 H CA 0.715 56.769 56.048 0.010 0.000 1.356 64 H CB 0.191 29.954 29.762 0.002 0.000 1.401 64 H HN 0.131 nan 8.280 nan 0.000 0.524 65 R N 0.540 121.102 120.500 0.103 0.000 2.316 65 R HA 0.031 4.368 4.340 -0.004 0.000 0.202 65 R C 0.801 177.131 176.300 0.050 0.000 1.029 65 R CA 0.541 56.681 56.100 0.066 0.000 1.018 65 R CB 0.059 30.385 30.300 0.043 0.000 0.888 65 R HN 0.398 nan 8.270 nan 0.000 0.471 66 L N -0.842 120.405 121.223 0.040 0.000 2.910 66 L HA 0.274 4.612 4.340 -0.004 0.000 0.252 66 L C 0.951 177.833 176.870 0.020 0.000 1.195 66 L CA 0.196 55.055 54.840 0.031 0.000 1.003 66 L CB 0.586 42.664 42.059 0.031 0.000 1.328 66 L HN 0.270 nan 8.230 nan 0.000 0.540 67 G N 0.325 109.140 108.800 0.026 0.000 2.199 67 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.254 67 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.254 67 G C 0.467 175.368 174.900 0.002 0.000 0.982 67 G CA 0.092 45.197 45.100 0.008 0.000 0.632 67 G HN 0.497 nan 8.290 nan 0.000 0.529 68 A N -0.090 122.728 122.820 -0.004 0.000 2.313 68 A HA 0.799 5.117 4.320 -0.004 0.000 0.261 68 A C 0.688 178.256 177.584 -0.027 0.000 1.090 68 A CA 0.882 52.910 52.037 -0.014 0.000 0.807 68 A CB 0.752 19.736 19.000 -0.027 0.000 1.055 68 A HN 0.955 nan 8.150 nan 0.000 0.492 69 S N -1.001 114.695 115.700 -0.007 0.000 2.608 69 S HA 0.589 5.057 4.470 -0.004 0.000 0.291 69 S C -0.487 174.090 174.600 -0.038 0.000 1.146 69 S CA -0.478 57.730 58.200 0.013 0.000 1.043 69 S CB 1.395 64.625 63.200 0.050 0.000 1.037 69 S HN 0.584 nan 8.310 nan 0.000 0.520 70 V N 3.028 122.928 119.914 -0.024 0.000 2.555 70 V HA 0.731 4.849 4.120 -0.004 0.000 0.302 70 V C -0.241 175.855 176.094 0.004 0.000 1.038 70 V CA -0.696 61.576 62.300 -0.046 0.000 0.887 70 V CB 1.518 33.291 31.823 -0.085 0.000 0.991 70 V HN 0.746 nan 8.190 nan 0.000 0.434 71 V N 0.909 120.818 119.914 -0.009 0.000 3.040 71 V HA 1.161 5.278 4.120 -0.004 0.000 0.312 71 V C 0.059 176.133 176.094 -0.033 0.000 1.115 71 V CA 0.142 62.444 62.300 0.003 0.000 0.998 71 V CB 1.465 33.300 31.823 0.021 0.000 1.042 71 V HN 1.446 nan 8.190 nan 0.000 0.433 72 G N 1.187 109.966 108.800 -0.035 0.000 2.367 72 G HA2 0.605 4.563 3.960 -0.004 0.000 0.272 72 G HA3 0.605 4.563 3.960 -0.004 0.000 0.272 72 G C -1.593 173.246 174.900 -0.101 0.000 1.271 72 G CA 0.005 44.996 45.100 -0.182 0.000 0.893 72 G HN 2.143 nan 8.290 nan 0.000 0.485 73 F N -1.644 118.284 119.950 -0.037 0.000 2.678 73 F HA 0.730 5.254 4.527 -0.004 0.000 0.308 73 F C 0.572 176.352 175.800 -0.033 0.000 1.118 73 F CA -0.350 57.615 58.000 -0.058 0.000 0.959 73 F CB 1.459 40.392 39.000 -0.111 0.000 1.305 73 F HN 0.751 nan 8.300 nan 0.000 0.443 74 S N -1.421 114.387 115.700 0.178 0.000 2.523 74 S HA 0.298 4.766 4.470 -0.004 0.000 0.217 74 S C -0.548 174.160 174.600 0.180 0.000 0.996 74 S CA 0.337 58.615 58.200 0.131 0.000 0.921 74 S CB -0.109 63.108 63.200 0.028 0.000 0.829 74 S HN 0.775 nan 8.310 nan 0.000 0.495 75 D N 0.895 121.421 120.400 0.211 0.000 2.934 75 D HA 0.428 5.065 4.640 -0.004 0.000 0.230 75 D C 0.556 176.890 176.300 0.056 0.000 1.204 75 D CA -0.250 53.826 54.000 0.127 0.000 0.873 75 D CB 2.070 42.910 40.800 0.067 0.000 1.645 75 D HN -0.012 nan 8.370 nan 0.000 0.502 76 S N 1.959 117.678 115.700 0.032 0.000 2.558 76 S HA 0.157 4.624 4.470 -0.004 0.000 0.217 76 S C 1.826 176.380 174.600 -0.078 0.000 0.975 76 S CA 0.415 58.572 58.200 -0.071 0.000 0.912 76 S CB 0.138 63.440 63.200 0.170 0.000 0.776 76 S HN 0.477 nan 8.310 nan 0.000 0.526 77 A N 2.152 124.951 122.820 -0.035 0.000 2.015 77 A HA 0.088 4.405 4.320 -0.004 0.000 0.219 77 A C 1.703 179.256 177.584 -0.052 0.000 1.163 77 A CA 1.222 53.241 52.037 -0.031 0.000 0.646 77 A CB -0.476 18.517 19.000 -0.012 0.000 0.806 77 A HN 0.509 nan 8.150 nan 0.000 0.448 78 N N -0.208 118.446 118.700 -0.077 0.000 2.275 78 N HA 0.108 4.845 4.740 -0.004 0.000 0.236 78 N C -0.017 175.418 175.510 -0.126 0.000 1.154 78 N CA 0.591 53.596 53.050 -0.075 0.000 0.866 78 N CB 0.371 38.832 38.487 -0.044 0.000 1.093 78 N HN 0.551 nan 8.380 nan 0.000 0.515 79 T N -3.802 110.628 114.554 -0.208 0.000 2.902 79 T HA 0.282 4.630 4.350 -0.004 0.000 0.280 79 T C 1.302 175.916 174.700 -0.144 0.000 0.992 79 T CA -0.518 61.411 62.100 -0.285 0.000 1.015 79 T CB 1.374 69.907 68.868 -0.559 0.000 1.044 79 T HN -0.126 nan 8.240 nan 0.000 0.520 80 S N 0.161 115.802 115.700 -0.099 0.000 2.507 80 S HA -0.012 4.455 4.470 -0.004 0.000 0.235 80 S C 1.680 176.255 174.600 -0.042 0.000 0.988 80 S CA 0.338 58.507 58.200 -0.052 0.000 0.944 80 S CB -0.666 62.517 63.200 -0.028 0.000 0.762 80 S HN 0.637 nan 8.310 nan 0.000 0.526 81 L N 1.383 122.581 121.223 -0.042 0.000 2.068 81 L HA 0.087 4.425 4.340 -0.004 0.000 0.204 81 L C 2.322 179.183 176.870 -0.015 0.000 1.076 81 L CA 1.345 56.180 54.840 -0.008 0.000 0.753 81 L CB -1.024 41.071 42.059 0.059 0.000 0.910 81 L HN 0.341 nan 8.230 nan 0.000 0.439 82 G N -0.039 108.742 108.800 -0.032 0.000 2.514 82 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.217 82 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.217 82 G C 1.455 176.339 174.900 -0.027 0.000 1.198 82 G CA 1.095 46.177 45.100 -0.029 0.000 0.780 82 G HN 0.251 nan 8.290 nan 0.000 0.565 83 K N -0.502 119.877 120.400 -0.034 0.000 2.352 83 K HA 0.297 4.614 4.320 -0.004 0.000 0.194 83 K C 1.898 178.485 176.600 -0.022 0.000 1.038 83 K CA 0.420 56.691 56.287 -0.026 0.000 1.023 83 K CB 0.563 33.047 32.500 -0.027 0.000 0.840 83 K HN 0.244 nan 8.250 nan 0.000 0.519 84 K N -1.599 118.786 120.400 -0.023 0.000 2.440 84 K HA 0.231 4.549 4.320 -0.004 0.000 0.207 84 K C 0.248 176.836 176.600 -0.020 0.000 1.112 84 K CA 0.498 56.773 56.287 -0.020 0.000 1.036 84 K CB 1.482 33.970 32.500 -0.019 0.000 0.935 84 K HN 0.140 nan 8.250 nan 0.000 0.564 85 G N 2.421 111.208 108.800 -0.022 0.000 2.132 85 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.234 85 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.234 85 G C -0.262 174.620 174.900 -0.031 0.000 0.989 85 G CA 0.099 45.184 45.100 -0.025 0.000 0.676 85 G HN 0.360 nan 8.290 nan 0.000 0.522 86 E N 1.526 121.708 120.200 -0.030 0.000 2.413 86 E HA 0.443 4.791 4.350 -0.004 0.000 0.263 86 E C 1.413 177.982 176.600 -0.052 0.000 1.015 86 E CA 0.448 56.825 56.400 -0.037 0.000 0.916 86 E CB 0.398 30.083 29.700 -0.025 0.000 0.947 86 E HN 0.456 nan 8.360 nan 0.000 0.440 87 T N 1.662 116.167 114.554 -0.082 0.000 2.828 87 T HA 0.067 4.414 4.350 -0.004 0.000 0.290 87 T C 1.061 175.677 174.700 -0.140 0.000 1.019 87 T CA -0.776 61.253 62.100 -0.119 0.000 1.031 87 T CB 0.885 69.657 68.868 -0.160 0.000 1.001 87 T HN 0.513 nan 8.240 nan 0.000 0.531 88 L N 1.399 122.516 121.223 -0.177 0.000 2.141 88 L HA 0.152 4.489 4.340 -0.004 0.000 0.209 88 L C 2.670 179.386 176.870 -0.257 0.000 1.094 88 L CA 2.032 56.756 54.840 -0.194 0.000 0.763 88 L CB -1.322 40.572 42.059 -0.275 0.000 0.908 88 L HN 0.938 nan 8.230 nan 0.000 0.437 89 A N -0.508 122.050 122.820 -0.436 0.000 1.858 89 A HA -0.222 4.095 4.320 -0.004 0.000 0.216 89 A C 1.970 179.225 177.584 -0.549 0.000 1.190 89 A CA 1.964 53.481 52.037 -0.867 0.000 0.617 89 A CB -0.889 17.342 19.000 -1.283 0.000 0.827 89 A HN 0.494 nan 8.150 nan 0.000 0.443 90 D N -0.683 119.516 120.400 -0.336 0.000 2.218 90 D HA -0.068 4.570 4.640 -0.004 0.000 0.204 90 D C 1.957 178.190 176.300 -0.112 0.000 0.976 90 D CA 1.602 55.492 54.000 -0.183 0.000 0.853 90 D CB -0.664 40.062 40.800 -0.123 0.000 0.939 90 D HN 0.410 nan 8.370 nan 0.000 0.481 91 T N 0.948 115.452 114.554 -0.082 0.000 2.674 91 T HA -0.109 4.239 4.350 -0.004 0.000 0.265 91 T C 1.833 176.540 174.700 0.011 0.000 1.039 91 T CA 0.546 62.652 62.100 0.011 0.000 1.150 91 T CB -0.054 68.879 68.868 0.109 0.000 0.864 91 T HN 0.034 nan 8.240 nan 0.000 0.427 92 I N 1.523 122.085 120.570 -0.013 0.000 2.315 92 I HA -0.064 4.104 4.170 -0.004 0.000 0.248 92 I C 2.595 178.700 176.117 -0.019 0.000 1.117 92 I CA 0.797 62.103 61.300 0.010 0.000 1.404 92 I CB -1.263 36.754 38.000 0.029 0.000 1.071 92 I HN 0.121 nan 8.210 nan 0.000 0.419 93 S N 0.149 115.825 115.700 -0.040 0.000 2.370 93 S HA -0.127 4.340 4.470 -0.004 0.000 0.226 93 S C 2.241 176.778 174.600 -0.104 0.000 1.033 93 S CA 1.337 59.521 58.200 -0.027 0.000 1.011 93 S CB -0.337 62.851 63.200 -0.019 0.000 0.852 93 S HN 0.277 nan 8.310 nan 0.000 0.457 94 V N 1.810 121.636 119.914 -0.147 0.000 2.323 94 V HA -0.083 4.035 4.120 -0.004 0.000 0.244 94 V C 2.043 177.785 176.094 -0.586 0.000 1.041 94 V CA 1.375 63.502 62.300 -0.289 0.000 1.025 94 V CB -0.565 31.156 31.823 -0.169 0.000 0.656 94 V HN 0.436 nan 8.190 nan 0.000 0.451 95 I N 0.195 120.549 120.570 -0.360 0.000 2.361 95 I HA -0.206 3.961 4.170 -0.004 0.000 0.251 95 I C 2.427 178.396 176.117 -0.247 0.000 1.133 95 I CA 1.289 62.397 61.300 -0.320 0.000 1.413 95 I CB -0.341 37.656 38.000 -0.005 0.000 1.073 95 I HN 0.248 nan 8.210 nan 0.000 0.424 96 S N 0.022 115.627 115.700 -0.158 0.000 2.465 96 S HA -0.160 4.308 4.470 -0.004 0.000 0.241 96 S C 1.904 176.452 174.600 -0.086 0.000 1.000 96 S CA 1.795 59.949 58.200 -0.077 0.000 0.964 96 S CB -0.503 62.679 63.200 -0.030 0.000 0.763 96 S HN 0.654 nan 8.310 nan 0.000 0.512 97 T N -1.572 112.860 114.554 -0.203 0.000 3.169 97 T HA 0.153 4.500 4.350 -0.004 0.000 0.250 97 T C 0.888 175.656 174.700 0.114 0.000 1.111 97 T CA 0.172 62.227 62.100 -0.075 0.000 1.010 97 T CB -0.220 68.593 68.868 -0.091 0.000 0.984 97 T HN 0.385 nan 8.240 nan 0.000 0.537 98 Y N 0.989 121.307 120.300 0.029 0.000 2.701 98 Y HA 0.450 4.997 4.550 -0.004 0.000 0.275 98 Y C 1.100 177.013 175.900 0.022 0.000 1.133 98 Y CA -1.181 56.935 58.100 0.026 0.000 1.241 98 Y CB -0.185 38.292 38.460 0.029 0.000 1.389 98 Y HN 0.270 nan 8.280 nan 0.000 0.486 99 V N -1.562 118.469 119.914 0.194 0.000 2.975 99 V HA 0.469 4.586 4.120 -0.004 0.000 0.318 99 V C 0.466 176.600 176.094 0.067 0.000 1.077 99 V CA -0.724 61.643 62.300 0.112 0.000 1.000 99 V CB 2.024 33.902 31.823 0.092 0.000 1.066 99 V HN 0.080 nan 8.190 nan 0.000 0.452 100 D N 1.335 121.764 120.400 0.049 0.000 2.323 100 D HA 0.401 5.038 4.640 -0.004 0.000 0.209 100 D C 0.613 176.923 176.300 0.017 0.000 0.973 100 D CA 1.622 55.642 54.000 0.034 0.000 0.874 100 D CB 1.108 41.932 40.800 0.040 0.000 0.930 100 D HN 0.981 nan 8.370 nan 0.000 0.521 101 A N 0.121 122.947 122.820 0.011 0.000 2.599 101 A HA 0.586 4.903 4.320 -0.004 0.000 0.294 101 A C -1.642 175.930 177.584 -0.020 0.000 1.055 101 A CA -0.637 51.399 52.037 -0.000 0.000 0.683 101 A CB 0.968 19.965 19.000 -0.006 0.000 1.278 101 A HN 0.005 nan 8.150 nan 0.000 0.412 102 I N 1.500 122.051 120.570 -0.032 0.000 2.410 102 I HA 0.430 4.597 4.170 -0.004 0.000 0.286 102 I C -0.809 175.233 176.117 -0.125 0.000 1.009 102 I CA -0.908 60.354 61.300 -0.064 0.000 1.111 102 I CB 1.902 39.885 38.000 -0.028 0.000 1.262 102 I HN 0.337 nan 8.210 nan 0.000 0.443 103 V N 7.759 127.546 119.914 -0.211 0.000 2.370 103 V HA 0.533 4.651 4.120 -0.004 0.000 0.279 103 V C 0.003 175.887 176.094 -0.350 0.000 1.029 103 V CA -0.398 61.694 62.300 -0.345 0.000 0.870 103 V CB 1.378 32.868 31.823 -0.556 0.000 0.984 103 V HN 0.766 nan 8.190 nan 0.000 0.451 104 M N 4.465 123.861 119.600 -0.339 0.000 2.378 104 M HA 0.730 5.207 4.480 -0.004 0.000 0.289 104 M C -0.985 175.080 176.300 -0.391 0.000 1.136 104 M CA -0.746 54.341 55.300 -0.355 0.000 0.917 104 M CB 2.384 34.962 32.600 -0.036 0.000 1.669 104 M HN 0.492 nan 8.290 nan 0.000 0.461 105 R N 1.803 121.965 120.500 -0.564 0.000 2.637 105 R HA 0.643 4.980 4.340 -0.004 0.000 0.291 105 R C -1.743 174.576 176.300 0.031 0.000 0.963 105 R CA -0.369 55.543 56.100 -0.313 0.000 0.901 105 R CB 1.345 31.394 30.300 -0.419 0.000 1.160 105 R HN 0.942 nan 8.270 nan 0.000 0.457 106 H N 4.384 123.443 119.070 -0.018 0.000 3.046 106 H HA 0.255 4.808 4.556 -0.004 0.000 0.363 106 H C -2.414 172.911 175.328 -0.005 0.000 1.203 106 H CA -1.837 54.221 56.048 0.016 0.000 1.169 106 H CB 2.934 32.638 29.762 -0.096 0.000 1.851 106 H HN 0.454 nan 8.280 nan 0.000 0.546 107 P HA -0.020 nan 4.420 nan 0.000 0.231 107 P C -0.066 177.299 177.300 0.109 0.000 1.168 107 P CA 0.490 63.586 63.100 -0.008 0.000 0.779 107 P CB 1.051 32.696 31.700 -0.091 0.000 0.844 108 Q N 0.752 120.720 119.800 0.279 0.000 2.243 108 Q HA 0.228 4.566 4.340 -0.004 0.000 0.252 108 Q C -0.357 175.694 176.000 0.086 0.000 0.909 108 Q CA -0.130 55.764 55.803 0.153 0.000 0.922 108 Q CB 0.581 29.381 28.738 0.103 0.000 1.215 108 Q HN -0.011 nan 8.270 nan 0.000 0.427 109 E N 0.433 120.664 120.200 0.052 0.000 2.344 109 E HA 0.407 4.755 4.350 -0.004 0.000 0.270 109 E C 0.743 177.332 176.600 -0.019 0.000 1.021 109 E CA 1.104 57.523 56.400 0.032 0.000 0.887 109 E CB 0.558 30.282 29.700 0.040 0.000 0.997 109 E HN 0.772 nan 8.360 nan 0.000 0.429 110 G N 1.887 110.666 108.800 -0.036 0.000 2.195 110 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.224 110 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.224 110 G C 1.154 175.985 174.900 -0.115 0.000 0.990 110 G CA 0.421 45.481 45.100 -0.067 0.000 0.639 110 G HN 0.649 nan 8.290 nan 0.000 0.514 111 A N 0.689 123.402 122.820 -0.177 0.000 1.908 111 A HA 0.372 4.690 4.320 -0.004 0.000 0.218 111 A C 2.810 180.274 177.584 -0.200 0.000 1.181 111 A CA 2.966 54.811 52.037 -0.320 0.000 0.627 111 A CB -0.868 17.762 19.000 -0.616 0.000 0.818 111 A HN 1.777 nan 8.150 nan 0.000 0.445 112 A N -0.613 122.135 122.820 -0.120 0.000 1.930 112 A HA -0.071 4.246 4.320 -0.004 0.000 0.217 112 A C 2.156 179.675 177.584 -0.109 0.000 1.175 112 A CA 1.905 53.884 52.037 -0.096 0.000 0.627 112 A CB -0.403 18.562 19.000 -0.058 0.000 0.815 112 A HN 0.451 nan 8.150 nan 0.000 0.443 113 R N 0.278 120.723 120.500 -0.091 0.000 2.083 113 R HA -0.145 4.192 4.340 -0.004 0.000 0.237 113 R C 1.924 178.168 176.300 -0.094 0.000 1.137 113 R CA 2.027 58.071 56.100 -0.092 0.000 0.951 113 R CB -0.782 29.477 30.300 -0.068 0.000 0.851 113 R HN 0.587 nan 8.270 nan 0.000 0.434 114 L N -1.330 119.853 121.223 -0.067 0.000 2.395 114 L HA 0.363 4.700 4.340 -0.004 0.000 0.218 114 L C 1.989 178.906 176.870 0.077 0.000 1.130 114 L CA 1.658 56.502 54.840 0.006 0.000 0.826 114 L CB -1.011 41.090 42.059 0.070 0.000 0.941 114 L HN 0.090 nan 8.230 nan 0.000 0.451 115 A N 0.694 123.510 122.820 -0.006 0.000 1.978 115 A HA -0.197 4.121 4.320 -0.004 0.000 0.220 115 A C 2.442 180.009 177.584 -0.029 0.000 1.170 115 A CA 2.310 54.360 52.037 0.023 0.000 0.636 115 A CB -1.404 17.569 19.000 -0.046 0.000 0.810 115 A HN 0.693 nan 8.150 nan 0.000 0.448 116 T N -2.204 112.238 114.554 -0.187 0.000 2.867 116 T HA -0.123 4.225 4.350 -0.004 0.000 0.268 116 T C 1.519 176.109 174.700 -0.183 0.000 1.057 116 T CA 1.484 63.377 62.100 -0.345 0.000 1.136 116 T CB -0.420 68.078 68.868 -0.616 0.000 0.874 116 T HN 0.609 nan 8.240 nan 0.000 0.466 117 E N 0.202 120.276 120.200 -0.210 0.000 2.209 117 E HA -0.026 4.322 4.350 -0.004 0.000 0.196 117 E C 0.848 177.104 176.600 -0.574 0.000 0.993 117 E CA 1.067 57.212 56.400 -0.425 0.000 0.819 117 E CB -0.184 29.143 29.700 -0.621 0.000 0.745 117 E HN 0.698 nan 8.360 nan 0.000 0.477 118 F N -1.234 118.679 119.950 -0.062 0.000 2.706 118 F HA 0.109 4.633 4.527 -0.004 0.000 0.313 118 F C 1.851 177.627 175.800 -0.041 0.000 1.096 118 F CA -0.065 57.906 58.000 -0.048 0.000 1.219 118 F CB 0.670 39.637 39.000 -0.054 0.000 1.051 118 F HN -0.089 nan 8.300 nan 0.000 0.568 119 S N -0.814 114.936 115.700 0.083 0.000 2.631 119 S HA 0.443 4.910 4.470 -0.004 0.000 0.217 119 S C 1.541 176.176 174.600 0.058 0.000 0.958 119 S CA 0.341 58.580 58.200 0.064 0.000 0.920 119 S CB -0.649 62.577 63.200 0.044 0.000 0.776 119 S HN 0.542 nan 8.310 nan 0.000 0.517 120 G N 3.101 111.927 108.800 0.044 0.000 2.596 120 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.304 120 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.304 120 G C 0.447 175.369 174.900 0.037 0.000 1.189 120 G CA 0.391 45.508 45.100 0.029 0.000 0.986 120 G HN 0.491 nan 8.290 nan 0.000 0.548 121 N N 0.477 119.186 118.700 0.016 0.000 2.236 121 N HA 0.210 4.948 4.740 -0.004 0.000 0.196 121 N C 0.448 175.949 175.510 -0.015 0.000 1.114 121 N CA 0.514 53.554 53.050 -0.016 0.000 0.859 121 N CB 0.876 39.345 38.487 -0.031 0.000 0.982 121 N HN 0.367 nan 8.380 nan 0.000 0.493 122 V N 4.564 124.500 119.914 0.037 0.000 2.455 122 V HA 0.172 4.289 4.120 -0.004 0.000 0.273 122 V C -1.896 174.263 176.094 0.109 0.000 1.045 122 V CA -1.278 61.045 62.300 0.039 0.000 0.976 122 V CB 1.210 33.056 31.823 0.038 0.000 0.993 122 V HN 0.032 nan 8.190 nan 0.000 0.475 123 P HA 0.204 nan 4.420 nan 0.000 0.275 123 P C -0.791 176.617 177.300 0.180 0.000 1.228 123 P CA -0.079 63.122 63.100 0.168 0.000 0.786 123 P CB 1.334 33.032 31.700 -0.003 0.000 0.927 124 V N 4.226 124.296 119.914 0.260 0.000 2.448 124 V HA 0.245 4.363 4.120 -0.004 0.000 0.295 124 V C 0.002 176.123 176.094 0.045 0.000 1.025 124 V CA -0.613 61.702 62.300 0.026 0.000 0.859 124 V CB 1.444 33.182 31.823 -0.142 0.000 0.988 124 V HN 0.346 nan 8.190 nan 0.000 0.431 125 L N 4.682 125.901 121.223 -0.008 0.000 2.298 125 L HA 0.493 4.830 4.340 -0.004 0.000 0.284 125 L C 0.100 176.959 176.870 -0.018 0.000 1.013 125 L CA -0.363 54.486 54.840 0.015 0.000 0.824 125 L CB 1.328 43.380 42.059 -0.011 0.000 1.221 125 L HN 0.604 nan 8.230 nan 0.000 0.418 126 N N 2.561 121.291 118.700 0.049 0.000 2.402 126 N HA 0.256 4.994 4.740 -0.004 0.000 0.252 126 N C 0.511 176.099 175.510 0.131 0.000 1.118 126 N CA 0.101 53.179 53.050 0.047 0.000 0.945 126 N CB 1.385 39.910 38.487 0.064 0.000 1.147 126 N HN 0.661 nan 8.380 nan 0.000 0.495 127 A N 2.472 125.317 122.820 0.043 0.000 2.278 127 A HA 0.480 4.798 4.320 -0.004 0.000 0.212 127 A C 0.733 178.336 177.584 0.032 0.000 1.213 127 A CA 0.343 52.480 52.037 0.166 0.000 0.840 127 A CB -0.721 18.293 19.000 0.024 0.000 0.866 127 A HN 0.865 nan 8.150 nan 0.000 0.489 128 G N 0.766 109.552 108.800 -0.023 0.000 2.621 128 G HA2 0.335 4.293 3.960 -0.004 0.000 0.355 128 G HA3 0.335 4.293 3.960 -0.004 0.000 0.355 128 G C -1.612 173.274 174.900 -0.023 0.000 1.509 128 G CA -0.288 44.744 45.100 -0.113 0.000 1.000 128 G HN 0.433 nan 8.290 nan 0.000 0.646 129 D N 1.816 122.233 120.400 0.028 0.000 2.446 129 D HA 0.591 5.229 4.640 -0.004 0.000 0.251 129 D C 1.222 177.567 176.300 0.074 0.000 1.137 129 D CA 0.466 54.498 54.000 0.052 0.000 0.890 129 D CB 0.756 41.574 40.800 0.031 0.000 1.071 129 D HN 1.796 nan 8.370 nan 0.000 0.528 130 G N 3.010 111.859 108.800 0.081 0.000 2.611 130 G HA2 -0.349 3.608 3.960 -0.004 0.000 0.301 130 G HA3 -0.349 3.608 3.960 -0.004 0.000 0.301 130 G C 0.754 175.721 174.900 0.112 0.000 1.233 130 G CA 0.893 46.047 45.100 0.090 0.000 0.993 130 G HN 1.205 nan 8.290 nan 0.000 0.553 131 S N 0.747 116.546 115.700 0.166 0.000 2.614 131 S HA 0.261 4.729 4.470 -0.004 0.000 0.230 131 S C 1.197 175.974 174.600 0.295 0.000 0.952 131 S CA 0.960 59.304 58.200 0.239 0.000 0.949 131 S CB 0.309 63.734 63.200 0.375 0.000 0.786 131 S HN 0.838 nan 8.310 nan 0.000 0.478 132 N N 1.640 120.473 118.700 0.221 0.000 2.284 132 N HA 0.112 4.850 4.740 -0.004 0.000 0.210 132 N C 0.311 175.989 175.510 0.280 0.000 1.029 132 N CA 0.883 54.076 53.050 0.238 0.000 1.039 132 N CB 0.068 38.627 38.487 0.119 0.000 1.268 132 N HN 0.308 nan 8.380 nan 0.000 0.546 133 Q N -1.070 118.843 119.800 0.188 0.000 2.378 133 Q HA 0.246 4.583 4.340 -0.004 0.000 0.276 133 Q C -1.138 174.994 176.000 0.220 0.000 1.083 133 Q CA -0.473 55.447 55.803 0.195 0.000 0.856 133 Q CB 1.791 30.620 28.738 0.152 0.000 1.383 133 Q HN 0.563 nan 8.270 nan 0.000 0.458 134 H N 1.142 120.278 119.070 0.110 0.000 2.733 134 H HA 0.198 4.752 4.556 -0.004 0.000 0.230 134 H C -2.222 173.179 175.328 0.121 0.000 1.402 134 H CA -1.768 54.351 56.048 0.118 0.000 1.464 134 H CB 0.627 30.458 29.762 0.114 0.000 1.877 134 H HN 0.271 nan 8.280 nan 0.000 0.593 135 P HA -0.152 nan 4.420 nan 0.000 0.217 135 P C 1.393 178.758 177.300 0.108 0.000 1.150 135 P CA 1.770 64.956 63.100 0.144 0.000 0.832 135 P CB 0.098 31.884 31.700 0.144 0.000 0.787 136 T N -3.584 111.055 114.554 0.141 0.000 3.072 136 T HA -0.113 4.234 4.350 -0.004 0.000 0.266 136 T C 2.028 176.690 174.700 -0.063 0.000 1.127 136 T CA 0.880 63.016 62.100 0.059 0.000 1.107 136 T CB -0.523 68.399 68.868 0.090 0.000 0.910 136 T HN -0.004 nan 8.240 nan 0.000 0.513 137 Q N 1.493 121.157 119.800 -0.225 0.000 2.049 137 Q HA 0.014 4.351 4.340 -0.004 0.000 0.198 137 Q C 2.392 178.349 176.000 -0.072 0.000 0.971 137 Q CA 1.999 57.611 55.803 -0.319 0.000 0.833 137 Q CB -0.992 27.308 28.738 -0.730 0.000 0.896 137 Q HN 0.483 nan 8.270 nan 0.000 0.434 138 T N 1.096 115.631 114.554 -0.031 0.000 2.803 138 T HA -0.097 4.251 4.350 -0.004 0.000 0.269 138 T C 1.603 176.349 174.700 0.076 0.000 1.052 138 T CA 1.292 63.416 62.100 0.040 0.000 1.136 138 T CB -0.218 68.678 68.868 0.047 0.000 0.864 138 T HN 0.223 nan 8.240 nan 0.000 0.467 139 L N 0.691 121.954 121.223 0.066 0.000 2.093 139 L HA -0.055 4.283 4.340 -0.004 0.000 0.208 139 L C 2.380 179.321 176.870 0.118 0.000 1.085 139 L CA 0.997 55.890 54.840 0.088 0.000 0.755 139 L CB -0.635 41.459 42.059 0.057 0.000 0.904 139 L HN 0.340 nan 8.230 nan 0.000 0.435 140 L N -3.264 118.016 121.223 0.095 0.000 2.179 140 L HA 0.019 4.356 4.340 -0.004 0.000 0.208 140 L C 1.846 178.854 176.870 0.229 0.000 1.096 140 L CA 1.355 56.298 54.840 0.171 0.000 0.779 140 L CB -0.860 41.259 42.059 0.100 0.000 0.922 140 L HN -0.006 nan 8.230 nan 0.000 0.443 141 D N 0.992 121.503 120.400 0.184 0.000 2.117 141 D HA -0.147 4.491 4.640 -0.004 0.000 0.197 141 D C 2.369 178.777 176.300 0.180 0.000 0.987 141 D CA 1.741 55.873 54.000 0.220 0.000 0.829 141 D CB -0.244 40.699 40.800 0.238 0.000 0.961 141 D HN 0.407 nan 8.370 nan 0.000 0.460 142 L N -0.303 121.007 121.223 0.146 0.000 2.056 142 L HA -0.125 4.213 4.340 -0.004 0.000 0.207 142 L C 2.376 179.327 176.870 0.134 0.000 1.078 142 L CA 0.577 55.474 54.840 0.094 0.000 0.749 142 L CB -0.346 41.763 42.059 0.082 0.000 0.901 142 L HN -0.047 nan 8.230 nan 0.000 0.433 143 F N 1.005 120.990 119.950 0.059 0.000 2.095 143 F HA -0.248 4.277 4.527 -0.003 0.000 0.298 143 F C 2.487 178.342 175.800 0.092 0.000 1.104 143 F CA 2.103 60.147 58.000 0.072 0.000 1.232 143 F CB -0.542 38.520 39.000 0.102 0.000 0.987 143 F HN -0.058 nan 8.300 nan 0.000 0.475 144 T N 1.468 116.100 114.554 0.129 0.000 2.788 144 T HA -0.152 4.196 4.350 -0.004 0.000 0.268 144 T C 2.187 176.895 174.700 0.014 0.000 1.044 144 T CA 1.756 63.910 62.100 0.090 0.000 1.139 144 T CB -0.403 68.620 68.868 0.257 0.000 0.867 144 T HN 0.268 nan 8.240 nan 0.000 0.454 145 I N 0.897 121.477 120.570 0.017 0.000 2.133 145 I HA -0.206 3.962 4.170 -0.004 0.000 0.238 145 I C 2.913 178.964 176.117 -0.109 0.000 1.074 145 I CA 1.376 62.653 61.300 -0.039 0.000 1.342 145 I CB -0.511 37.476 38.000 -0.022 0.000 1.053 145 I HN 0.283 nan 8.210 nan 0.000 0.404 146 Q N 0.987 120.713 119.800 -0.123 0.000 2.077 146 Q HA -0.331 4.006 4.340 -0.004 0.000 0.206 146 Q C 2.263 178.157 176.000 -0.178 0.000 0.989 146 Q CA 2.252 57.968 55.803 -0.145 0.000 0.853 146 Q CB -0.215 28.453 28.738 -0.116 0.000 0.907 146 Q HN 0.520 nan 8.270 nan 0.000 0.418 147 Q N -0.425 119.221 119.800 -0.257 0.000 2.124 147 Q HA -0.143 4.195 4.340 -0.004 0.000 0.202 147 Q C 1.593 177.474 176.000 -0.199 0.000 0.977 147 Q CA 2.003 57.645 55.803 -0.268 0.000 0.850 147 Q CB 0.038 28.544 28.738 -0.386 0.000 0.901 147 Q HN 0.567 nan 8.270 nan 0.000 0.429 148 T N -3.722 110.702 114.554 -0.216 0.000 3.044 148 T HA 0.138 4.485 4.350 -0.004 0.000 0.250 148 T C 1.117 175.677 174.700 -0.232 0.000 1.081 148 T CA 0.432 62.350 62.100 -0.302 0.000 1.040 148 T CB 0.361 68.919 68.868 -0.517 0.000 0.962 148 T HN 0.092 nan 8.240 nan 0.000 0.506 149 E N 0.287 120.385 120.200 -0.170 0.000 2.490 149 E HA 0.412 4.759 4.350 -0.004 0.000 0.209 149 E C 1.698 178.234 176.600 -0.108 0.000 0.971 149 E CA 0.659 56.981 56.400 -0.130 0.000 0.988 149 E CB 0.249 29.883 29.700 -0.110 0.000 1.029 149 E HN 0.493 nan 8.360 nan 0.000 0.496 150 G N 0.901 109.634 108.800 -0.112 0.000 2.435 150 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.245 150 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.245 150 G C 0.562 175.414 174.900 -0.080 0.000 1.073 150 G CA 0.822 45.869 45.100 -0.088 0.000 0.638 150 G HN 0.286 nan 8.290 nan 0.000 0.521 151 R N -0.904 119.542 120.500 -0.091 0.000 2.923 151 R HA 0.855 5.192 4.340 -0.004 0.000 0.252 151 R C 0.691 176.897 176.300 -0.157 0.000 1.130 151 R CA -0.771 55.272 56.100 -0.095 0.000 1.043 151 R CB 0.857 31.111 30.300 -0.076 0.000 1.205 151 R HN 0.118 nan 8.270 nan 0.000 0.495 152 L N -0.157 120.934 121.223 -0.220 0.000 3.086 152 L HA 0.318 4.655 4.340 -0.004 0.000 0.274 152 L C -0.774 175.919 176.870 -0.295 0.000 1.184 152 L CA 0.090 54.685 54.840 -0.410 0.000 1.002 152 L CB 0.659 42.159 42.059 -0.931 0.000 1.383 152 L HN 0.617 nan 8.230 nan 0.000 0.582 153 D N -0.056 120.283 120.400 -0.103 0.000 2.252 153 D HA 0.316 4.953 4.640 -0.004 0.000 0.245 153 D C -0.355 175.912 176.300 -0.056 0.000 1.009 153 D CA -0.449 53.557 54.000 0.011 0.000 0.870 153 D CB 0.837 41.687 40.800 0.084 0.000 1.251 153 D HN -0.024 nan 8.370 nan 0.000 0.460 154 N N 0.289 118.943 118.700 -0.076 0.000 2.708 154 N HA -0.175 4.563 4.740 -0.004 0.000 0.255 154 N C -1.291 174.114 175.510 -0.174 0.000 1.046 154 N CA 0.142 53.118 53.050 -0.122 0.000 0.715 154 N CB -0.908 37.541 38.487 -0.063 0.000 0.895 154 N HN 0.334 nan 8.380 nan 0.000 0.545 155 L N 0.125 121.194 121.223 -0.257 0.000 2.322 155 L HA 0.483 4.821 4.340 -0.004 0.000 0.269 155 L C 0.400 176.985 176.870 -0.474 0.000 1.012 155 L CA -0.906 53.782 54.840 -0.254 0.000 0.815 155 L CB 1.247 43.190 42.059 -0.193 0.000 1.295 155 L HN 0.255 nan 8.230 nan 0.000 0.438 156 H N 1.836 120.859 119.070 -0.078 0.000 2.581 156 H HA 0.391 4.944 4.556 -0.004 0.000 0.308 156 H C -0.945 174.394 175.328 0.018 0.000 1.040 156 H CA -0.371 55.676 56.048 -0.001 0.000 1.231 156 H CB 1.765 31.615 29.762 0.146 0.000 1.396 156 H HN 0.301 nan 8.280 nan 0.000 0.467 157 V N 0.927 120.826 119.914 -0.025 0.000 2.444 157 V HA 0.804 4.921 4.120 -0.004 0.000 0.294 157 V C 0.122 176.358 176.094 0.237 0.000 1.022 157 V CA -1.021 61.321 62.300 0.070 0.000 0.850 157 V CB 1.196 33.007 31.823 -0.019 0.000 0.992 157 V HN 0.773 nan 8.190 nan 0.000 0.426 158 A N 6.428 129.413 122.820 0.274 0.000 2.301 158 A HA 0.920 5.237 4.320 -0.004 0.000 0.312 158 A C -0.295 177.463 177.584 0.289 0.000 1.182 158 A CA -0.696 51.515 52.037 0.290 0.000 0.826 158 A CB 1.103 20.176 19.000 0.121 0.000 1.134 158 A HN 0.970 nan 8.150 nan 0.000 0.501 159 M N 2.832 122.647 119.600 0.358 0.000 2.253 159 M HA 0.437 4.915 4.480 -0.004 0.000 0.314 159 M C -1.255 175.183 176.300 0.230 0.000 1.019 159 M CA -0.496 54.998 55.300 0.324 0.000 0.932 159 M CB 2.075 34.885 32.600 0.351 0.000 1.606 159 M HN 0.394 nan 8.290 nan 0.000 0.430 160 V N 2.242 122.246 119.914 0.150 0.000 2.604 160 V HA 0.994 5.112 4.120 -0.004 0.000 0.305 160 V C 0.434 176.594 176.094 0.110 0.000 1.043 160 V CA -0.098 62.230 62.300 0.046 0.000 0.888 160 V CB 1.271 33.096 31.823 0.003 0.000 0.995 160 V HN 1.130 nan 8.190 nan 0.000 0.429 161 G N 3.722 112.628 108.800 0.178 0.000 2.395 161 G HA2 -0.081 3.876 3.960 -0.004 0.000 0.201 161 G HA3 -0.081 3.876 3.960 -0.004 0.000 0.201 161 G C -1.010 174.007 174.900 0.195 0.000 1.206 161 G CA -0.013 45.230 45.100 0.238 0.000 1.210 161 G HN 0.808 nan 8.290 nan 0.000 0.557 162 D N 1.426 121.914 120.400 0.148 0.000 2.380 162 D HA 0.553 5.191 4.640 -0.004 0.000 0.230 162 D C 1.444 177.784 176.300 0.067 0.000 1.154 162 D CA -0.355 53.722 54.000 0.130 0.000 0.859 162 D CB 0.475 41.378 40.800 0.171 0.000 1.045 162 D HN 0.386 nan 8.370 nan 0.000 0.495 163 L N 3.365 124.599 121.223 0.019 0.000 2.616 163 L HA 0.172 4.510 4.340 -0.004 0.000 0.229 163 L C 2.239 179.100 176.870 -0.015 0.000 1.110 163 L CA -0.111 54.699 54.840 -0.050 0.000 0.884 163 L CB 0.105 42.080 42.059 -0.140 0.000 1.115 163 L HN 0.335 nan 8.230 nan 0.000 0.481 164 K N 0.480 120.842 120.400 -0.065 0.000 2.044 164 K HA -0.123 4.194 4.320 -0.004 0.000 0.204 164 K C 1.464 177.973 176.600 -0.152 0.000 1.049 164 K CA 1.516 57.686 56.287 -0.194 0.000 0.945 164 K CB 0.086 32.328 32.500 -0.429 0.000 0.724 164 K HN 0.177 nan 8.250 nan 0.000 0.440 165 Y N -0.116 120.249 120.300 0.109 0.000 2.449 165 Y HA 0.280 4.827 4.550 -0.004 0.000 0.254 165 Y C 0.932 176.816 175.900 -0.026 0.000 1.140 165 Y CA -0.137 58.018 58.100 0.093 0.000 1.272 165 Y CB 0.571 39.073 38.460 0.071 0.000 1.114 165 Y HN 0.021 nan 8.280 nan 0.000 0.525 166 G N 1.848 110.624 108.800 -0.040 0.000 2.494 166 G HA2 0.098 4.056 3.960 -0.004 0.000 0.297 166 G HA3 0.098 4.056 3.960 -0.004 0.000 0.297 166 G C 1.005 175.589 174.900 -0.526 0.000 0.971 166 G CA -0.505 44.497 45.100 -0.162 0.000 1.378 166 G HN 0.515 nan 8.290 nan 0.000 0.456 167 R N 1.281 121.630 120.500 -0.251 0.000 2.193 167 R HA -0.133 4.205 4.340 -0.004 0.000 0.229 167 R C 2.145 178.411 176.300 -0.056 0.000 1.110 167 R CA 1.677 57.669 56.100 -0.179 0.000 0.988 167 R CB -0.936 29.410 30.300 0.077 0.000 0.871 167 R HN 0.494 nan 8.270 nan 0.000 0.458 168 T N 0.660 115.233 114.554 0.032 0.000 2.643 168 T HA -0.137 4.211 4.350 -0.004 0.000 0.264 168 T C 2.206 176.878 174.700 -0.046 0.000 1.045 168 T CA 1.605 63.760 62.100 0.091 0.000 1.155 168 T CB -0.868 68.134 68.868 0.223 0.000 0.863 168 T HN 0.235 nan 8.240 nan 0.000 0.420 169 V N 0.049 119.889 119.914 -0.123 0.000 2.626 169 V HA -0.139 3.978 4.120 -0.004 0.000 0.252 169 V C 2.524 178.570 176.094 -0.079 0.000 1.067 169 V CA 1.594 63.793 62.300 -0.169 0.000 1.081 169 V CB -1.341 30.395 31.823 -0.144 0.000 0.686 169 V HN 0.433 nan 8.190 nan 0.000 0.468 170 H N 1.554 120.569 119.070 -0.091 0.000 2.270 170 H HA -0.038 4.516 4.556 -0.004 0.000 0.299 170 H C 2.717 178.014 175.328 -0.052 0.000 1.077 170 H CA 1.927 57.917 56.048 -0.097 0.000 1.294 170 H CB -0.995 28.761 29.762 -0.010 0.000 1.371 170 H HN 0.512 nan 8.280 nan 0.000 0.491 171 S N 0.683 116.458 115.700 0.126 0.000 2.356 171 S HA -0.113 4.354 4.470 -0.004 0.000 0.223 171 S C 2.299 176.921 174.600 0.037 0.000 1.032 171 S CA 1.105 59.358 58.200 0.087 0.000 1.005 171 S CB -0.468 62.792 63.200 0.100 0.000 0.867 171 S HN 0.181 nan 8.310 nan 0.000 0.449 172 L N 1.779 122.991 121.223 -0.018 0.000 2.083 172 L HA -0.074 4.264 4.340 -0.004 0.000 0.209 172 L C 2.215 179.079 176.870 -0.011 0.000 1.083 172 L CA 1.814 56.628 54.840 -0.044 0.000 0.752 172 L CB -1.287 40.649 42.059 -0.205 0.000 0.899 172 L HN 0.217 nan 8.230 nan 0.000 0.433 173 T N -0.772 113.740 114.554 -0.069 0.000 2.788 173 T HA -0.203 4.145 4.350 -0.004 0.000 0.268 173 T C 1.787 176.420 174.700 -0.111 0.000 1.044 173 T CA 1.691 63.699 62.100 -0.153 0.000 1.139 173 T CB -0.172 68.518 68.868 -0.296 0.000 0.867 173 T HN 0.501 nan 8.240 nan 0.000 0.454 174 Q N 0.274 120.045 119.800 -0.049 0.000 2.230 174 Q HA 0.137 4.474 4.340 -0.004 0.000 0.202 174 Q C 2.617 178.662 176.000 0.076 0.000 0.963 174 Q CA 1.014 56.818 55.803 0.000 0.000 0.866 174 Q CB -0.167 28.583 28.738 0.020 0.000 0.931 174 Q HN 0.545 nan 8.270 nan 0.000 0.452 175 A N 0.734 123.624 122.820 0.116 0.000 1.874 175 A HA -0.068 4.249 4.320 -0.004 0.000 0.214 175 A C 1.973 179.757 177.584 0.332 0.000 1.189 175 A CA 0.757 52.916 52.037 0.202 0.000 0.615 175 A CB -0.443 18.674 19.000 0.196 0.000 0.830 175 A HN 0.258 nan 8.150 nan 0.000 0.443 176 L N -0.533 120.877 121.223 0.312 0.000 2.291 176 L HA -0.083 4.255 4.340 -0.004 0.000 0.214 176 L C 2.698 179.835 176.870 0.445 0.000 1.120 176 L CA 0.721 55.801 54.840 0.401 0.000 0.799 176 L CB -0.304 41.978 42.059 0.371 0.000 0.925 176 L HN 0.405 nan 8.230 nan 0.000 0.446 177 A N -0.393 122.630 122.820 0.339 0.000 2.239 177 A HA -0.104 4.214 4.320 -0.004 0.000 0.209 177 A C 2.103 179.781 177.584 0.157 0.000 1.171 177 A CA 0.886 53.074 52.037 0.251 0.000 0.768 177 A CB -0.285 18.779 19.000 0.107 0.000 0.790 177 A HN 0.316 nan 8.150 nan 0.000 0.478 178 K N -1.449 119.038 120.400 0.145 0.000 2.400 178 K HA 0.195 4.513 4.320 -0.004 0.000 0.194 178 K C -0.634 175.819 176.600 -0.244 0.000 1.033 178 K CA 0.140 56.380 56.287 -0.079 0.000 1.021 178 K CB 0.142 32.519 32.500 -0.205 0.000 0.808 178 K HN 0.479 nan 8.250 nan 0.000 0.505 179 F N 0.975 120.957 119.950 0.054 0.000 2.509 179 F HA 0.223 4.748 4.527 -0.004 0.000 0.334 179 F C 0.464 176.278 175.800 0.023 0.000 1.060 179 F CA -1.181 56.838 58.000 0.032 0.000 0.997 179 F CB 0.782 39.797 39.000 0.025 0.000 1.271 179 F HN -0.175 nan 8.300 nan 0.000 0.488 180 D N 0.017 120.529 120.400 0.186 0.000 2.175 180 D HA 0.366 5.004 4.640 -0.004 0.000 0.248 180 D C 0.646 176.974 176.300 0.047 0.000 1.047 180 D CA 0.227 54.280 54.000 0.088 0.000 0.883 180 D CB 1.518 42.352 40.800 0.057 0.000 1.180 180 D HN 0.807 nan 8.370 nan 0.000 0.438 181 G N 2.083 110.892 108.800 0.015 0.000 2.246 181 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.273 181 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.273 181 G C -0.029 174.792 174.900 -0.131 0.000 1.055 181 G CA -0.313 44.762 45.100 -0.043 0.000 0.851 181 G HN 0.479 nan 8.290 nan 0.000 0.500 182 N N 0.024 118.632 118.700 -0.153 0.000 2.498 182 N HA 0.476 5.213 4.740 -0.004 0.000 0.287 182 N C 0.142 175.343 175.510 -0.515 0.000 1.097 182 N CA -0.344 52.489 53.050 -0.362 0.000 0.973 182 N CB 1.129 39.407 38.487 -0.349 0.000 1.153 182 N HN 0.232 nan 8.380 nan 0.000 0.472 183 R N 1.722 121.801 120.500 -0.702 0.000 2.514 183 R HA 0.430 4.767 4.340 -0.004 0.000 0.301 183 R C -1.123 174.628 176.300 -0.916 0.000 0.962 183 R CA -0.493 55.212 56.100 -0.657 0.000 0.882 183 R CB 0.655 30.617 30.300 -0.564 0.000 1.143 183 R HN 0.379 nan 8.270 nan 0.000 0.452 184 F N 3.216 122.877 119.950 -0.482 0.000 2.469 184 F HA 0.421 4.946 4.527 -0.003 0.000 0.332 184 F C -0.501 174.809 175.800 -0.818 0.000 1.103 184 F CA -0.504 57.159 58.000 -0.562 0.000 0.979 184 F CB 1.271 39.949 39.000 -0.538 0.000 1.137 184 F HN 0.345 nan 8.300 nan 0.000 0.463 185 Y N 2.861 123.051 120.300 -0.184 0.000 2.350 185 Y HA 0.578 5.125 4.550 -0.005 0.000 0.338 185 Y C -1.066 174.840 175.900 0.010 0.000 0.961 185 Y CA -1.152 56.908 58.100 -0.066 0.000 1.100 185 Y CB 1.264 39.693 38.460 -0.050 0.000 1.179 185 Y HN 0.287 nan 8.280 nan 0.000 0.454 186 F N 4.075 124.263 119.950 0.397 0.000 2.449 186 F HA 0.566 5.092 4.527 -0.003 0.000 0.342 186 F C -0.322 175.558 175.800 0.133 0.000 1.127 186 F CA -1.870 56.260 58.000 0.216 0.000 0.975 186 F CB 1.250 40.350 39.000 0.167 0.000 1.146 186 F HN 0.303 nan 8.300 nan 0.000 0.444 187 I N 3.713 124.393 120.570 0.183 0.000 2.464 187 I HA 0.653 4.821 4.170 -0.004 0.000 0.277 187 I C -0.402 175.599 176.117 -0.194 0.000 1.040 187 I CA -0.370 60.846 61.300 -0.139 0.000 1.153 187 I CB 0.840 38.609 38.000 -0.386 0.000 1.274 187 I HN 0.653 nan 8.210 nan 0.000 0.469 188 A N 7.638 130.503 122.820 0.076 0.000 2.498 188 A HA 0.897 5.215 4.320 -0.004 0.000 0.298 188 A C -2.766 175.065 177.584 0.411 0.000 1.075 188 A CA -1.487 50.725 52.037 0.293 0.000 0.714 188 A CB 1.494 20.589 19.000 0.158 0.000 1.299 188 A HN 0.362 nan 8.150 nan 0.000 0.407 189 P HA 0.068 nan 4.420 nan 0.000 0.266 189 P C -0.412 176.976 177.300 0.146 0.000 1.195 189 P CA 0.388 63.616 63.100 0.213 0.000 0.768 189 P CB 0.541 32.311 31.700 0.116 0.000 0.838 190 D N 2.476 122.944 120.400 0.114 0.000 2.203 190 D HA -0.205 4.432 4.640 -0.004 0.000 0.199 190 D C 2.000 178.331 176.300 0.053 0.000 0.997 190 D CA 2.218 56.265 54.000 0.079 0.000 0.863 190 D CB -0.374 40.465 40.800 0.065 0.000 0.928 190 D HN 0.480 nan 8.370 nan 0.000 0.458 191 A N -0.149 122.706 122.820 0.058 0.000 2.066 191 A HA 0.046 4.364 4.320 -0.004 0.000 0.218 191 A C 1.540 179.143 177.584 0.031 0.000 1.157 191 A CA 0.636 52.701 52.037 0.045 0.000 0.670 191 A CB -0.100 18.937 19.000 0.063 0.000 0.804 191 A HN 0.247 nan 8.150 nan 0.000 0.453 192 L N -0.290 120.963 121.223 0.049 0.000 3.141 192 L HA 0.389 4.727 4.340 -0.004 0.000 0.267 192 L C 0.715 177.583 176.870 -0.003 0.000 1.281 192 L CA -0.461 54.396 54.840 0.028 0.000 1.037 192 L CB -0.023 42.100 42.059 0.107 0.000 1.407 192 L HN 0.299 nan 8.230 nan 0.000 0.566 193 A N 0.344 123.150 122.820 -0.023 0.000 2.346 193 A HA 0.434 4.752 4.320 -0.004 0.000 0.252 193 A C 0.645 178.133 177.584 -0.161 0.000 1.089 193 A CA -0.403 51.600 52.037 -0.056 0.000 0.797 193 A CB 0.357 19.342 19.000 -0.025 0.000 1.047 193 A HN 0.173 nan 8.150 nan 0.000 0.494 194 M N 0.964 120.401 119.600 -0.271 0.000 2.240 194 M HA 0.066 4.544 4.480 -0.004 0.000 0.346 194 M C -2.067 173.993 176.300 -0.400 0.000 1.236 194 M CA -1.538 53.499 55.300 -0.439 0.000 0.986 194 M CB -0.621 31.535 32.600 -0.741 0.000 1.786 194 M HN 0.293 nan 8.290 nan 0.000 0.457 195 P HA 0.051 nan 4.420 nan 0.000 0.271 195 P C 0.483 177.490 177.300 -0.489 0.000 1.216 195 P CA -0.072 62.742 63.100 -0.476 0.000 0.771 195 P CB 0.515 31.793 31.700 -0.704 0.000 0.864 196 E N 3.045 123.093 120.200 -0.254 0.000 2.108 196 E HA -0.271 4.076 4.350 -0.004 0.000 0.203 196 E C 1.570 178.067 176.600 -0.173 0.000 1.022 196 E CA 2.063 58.361 56.400 -0.170 0.000 0.823 196 E CB -1.062 28.609 29.700 -0.049 0.000 0.744 196 E HN 0.646 nan 8.360 nan 0.000 0.456 197 Y N -1.134 119.063 120.300 -0.172 0.000 2.315 197 Y HA -0.087 4.461 4.550 -0.004 0.000 0.288 197 Y C 2.003 177.788 175.900 -0.191 0.000 1.154 197 Y CA 1.024 59.029 58.100 -0.157 0.000 1.229 197 Y CB -0.678 37.693 38.460 -0.148 0.000 0.980 197 Y HN 0.032 nan 8.280 nan 0.000 0.540 198 I N 0.182 120.381 120.570 -0.619 0.000 2.480 198 I HA -0.165 4.002 4.170 -0.004 0.000 0.251 198 I C 2.343 178.200 176.117 -0.434 0.000 1.124 198 I CA 0.673 61.670 61.300 -0.505 0.000 1.444 198 I CB -0.240 37.360 38.000 -0.667 0.000 1.098 198 I HN 0.238 nan 8.210 nan 0.000 0.428 199 L N -0.022 120.898 121.223 -0.504 0.000 2.005 199 L HA -0.209 4.128 4.340 -0.004 0.000 0.207 199 L C 2.144 178.872 176.870 -0.238 0.000 1.072 199 L CA 1.245 55.719 54.840 -0.610 0.000 0.744 199 L CB -0.883 40.762 42.059 -0.690 0.000 0.895 199 L HN 0.215 nan 8.230 nan 0.000 0.433 200 D N 0.011 120.347 120.400 -0.107 0.000 2.154 200 D HA -0.295 4.342 4.640 -0.004 0.000 0.190 200 D C 2.079 178.380 176.300 0.001 0.000 1.003 200 D CA 1.561 55.558 54.000 -0.005 0.000 0.849 200 D CB -0.257 40.547 40.800 0.006 0.000 0.942 200 D HN 0.175 nan 8.370 nan 0.000 0.446 201 M N -0.072 119.501 119.600 -0.044 0.000 2.159 201 M HA -0.130 4.347 4.480 -0.004 0.000 0.263 201 M C 1.690 177.983 176.300 -0.012 0.000 1.063 201 M CA 0.998 56.283 55.300 -0.026 0.000 1.110 201 M CB -0.277 32.296 32.600 -0.044 0.000 1.374 201 M HN 0.007 nan 8.290 nan 0.000 0.411 202 L N 0.950 122.140 121.223 -0.054 0.000 2.056 202 L HA -0.192 4.146 4.340 -0.004 0.000 0.207 202 L C 2.088 179.067 176.870 0.181 0.000 1.078 202 L CA 1.738 56.598 54.840 0.033 0.000 0.749 202 L CB -1.252 40.740 42.059 -0.112 0.000 0.901 202 L HN 0.265 nan 8.230 nan 0.000 0.433 203 D N -0.334 120.197 120.400 0.218 0.000 2.078 203 D HA -0.212 4.426 4.640 -0.004 0.000 0.193 203 D C 2.009 178.380 176.300 0.119 0.000 0.990 203 D CA 1.556 55.687 54.000 0.219 0.000 0.827 203 D CB -0.195 40.738 40.800 0.222 0.000 0.975 203 D HN 0.579 nan 8.370 nan 0.000 0.451 204 E N 1.086 121.334 120.200 0.079 0.000 2.204 204 E HA -0.153 4.195 4.350 -0.004 0.000 0.195 204 E C 1.368 177.999 176.600 0.052 0.000 0.990 204 E CA 0.874 57.307 56.400 0.055 0.000 0.821 204 E CB -0.228 29.495 29.700 0.038 0.000 0.750 204 E HN 0.158 nan 8.360 nan 0.000 0.477 205 K N 0.278 120.715 120.400 0.061 0.000 2.487 205 K HA 0.061 4.379 4.320 -0.004 0.000 0.192 205 K C 0.824 177.466 176.600 0.071 0.000 1.027 205 K CA 0.481 56.803 56.287 0.058 0.000 1.054 205 K CB 0.296 32.831 32.500 0.058 0.000 0.824 205 K HN 0.378 nan 8.250 nan 0.000 0.510 206 G N 2.283 111.133 108.800 0.082 0.000 2.198 206 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.260 206 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.260 206 G C 0.091 175.049 174.900 0.098 0.000 1.025 206 G CA 0.002 45.148 45.100 0.077 0.000 0.769 206 G HN 0.270 nan 8.290 nan 0.000 0.507 207 I N 0.829 121.496 120.570 0.161 0.000 2.472 207 I HA 0.510 4.678 4.170 -0.004 0.000 0.290 207 I C 0.988 177.254 176.117 0.248 0.000 1.016 207 I CA -0.307 61.117 61.300 0.208 0.000 1.348 207 I CB 1.614 39.783 38.000 0.282 0.000 1.417 207 I HN 0.263 nan 8.210 nan 0.000 0.521 208 A N 8.491 131.389 122.820 0.129 0.000 2.310 208 A HA 0.428 4.745 4.320 -0.004 0.000 0.300 208 A C -0.683 176.929 177.584 0.047 0.000 1.269 208 A CA -0.436 51.599 52.037 -0.002 0.000 0.909 208 A CB 0.031 18.980 19.000 -0.085 0.000 1.144 208 A HN 0.791 nan 8.150 nan 0.000 0.540 209 W N 1.690 122.942 121.300 -0.081 0.000 2.864 209 W HA 0.763 5.421 4.660 -0.004 0.000 0.343 209 W C -0.798 175.624 176.519 -0.163 0.000 1.109 209 W CA -0.699 56.527 57.345 -0.198 0.000 1.192 209 W CB 1.107 30.473 29.460 -0.157 0.000 1.426 209 W HN 0.863 nan 8.180 nan 0.000 0.529 210 S N 1.472 117.180 115.700 0.013 0.000 2.550 210 S HA 0.670 5.137 4.470 -0.004 0.000 0.270 210 S C -1.001 173.694 174.600 0.158 0.000 1.145 210 S CA -1.050 57.146 58.200 -0.005 0.000 0.852 210 S CB 1.899 65.111 63.200 0.019 0.000 1.119 210 S HN 0.509 nan 8.310 nan 0.000 0.465 211 L N 2.746 123.990 121.223 0.034 0.000 2.375 211 L HA 0.594 4.931 4.340 -0.004 0.000 0.271 211 L C -0.018 176.664 176.870 -0.312 0.000 1.107 211 L CA -0.463 54.422 54.840 0.075 0.000 0.806 211 L CB 0.438 42.572 42.059 0.125 0.000 1.146 211 L HN 0.698 nan 8.230 nan 0.000 0.447 212 H N 0.544 119.692 119.070 0.129 0.000 2.996 212 H HA 0.206 4.760 4.556 -0.004 0.000 0.368 212 H C -0.408 174.949 175.328 0.049 0.000 1.185 212 H CA -0.549 55.544 56.048 0.074 0.000 1.160 212 H CB 2.375 32.165 29.762 0.047 0.000 1.820 212 H HN 0.495 nan 8.280 nan 0.000 0.547 213 S N 0.881 116.669 115.700 0.147 0.000 2.556 213 S HA 0.097 4.565 4.470 -0.004 0.000 0.216 213 S C 0.428 175.139 174.600 0.185 0.000 0.970 213 S CA -0.040 58.262 58.200 0.169 0.000 0.912 213 S CB 0.186 63.478 63.200 0.154 0.000 0.790 213 S HN 0.639 nan 8.310 nan 0.000 0.504 214 S N -0.601 115.161 115.700 0.103 0.000 2.596 214 S HA 0.562 5.029 4.470 -0.004 0.000 0.270 214 S C 0.455 175.046 174.600 -0.014 0.000 1.155 214 S CA -0.842 57.413 58.200 0.091 0.000 0.827 214 S CB 0.509 63.771 63.200 0.103 0.000 1.130 214 S HN 0.050 nan 8.310 nan 0.000 0.467 215 I N 0.935 121.496 120.570 -0.015 0.000 2.333 215 I HA -0.081 4.086 4.170 -0.004 0.000 0.246 215 I C 2.284 178.353 176.117 -0.080 0.000 1.106 215 I CA 1.092 62.351 61.300 -0.068 0.000 1.411 215 I CB -0.458 37.526 38.000 -0.026 0.000 1.082 215 I HN 0.723 nan 8.210 nan 0.000 0.420 216 E N 1.414 121.589 120.200 -0.041 0.000 2.097 216 E HA -0.277 4.071 4.350 -0.004 0.000 0.196 216 E C 1.841 178.401 176.600 -0.067 0.000 1.000 216 E CA 1.644 58.016 56.400 -0.048 0.000 0.804 216 E CB -0.347 29.346 29.700 -0.013 0.000 0.740 216 E HN 0.623 nan 8.360 nan 0.000 0.454 217 E N 0.631 120.799 120.200 -0.054 0.000 2.472 217 E HA -0.118 4.229 4.350 -0.004 0.000 0.200 217 E C 1.445 177.926 176.600 -0.197 0.000 1.046 217 E CA 1.321 57.680 56.400 -0.067 0.000 0.871 217 E CB 0.096 29.810 29.700 0.023 0.000 0.806 217 E HN 0.371 nan 8.360 nan 0.000 0.533 218 V N -3.327 116.409 119.914 -0.297 0.000 3.432 218 V HA 0.213 4.331 4.120 -0.004 0.000 0.298 218 V C 1.781 177.652 176.094 -0.371 0.000 1.464 218 V CA 0.088 62.088 62.300 -0.500 0.000 1.046 218 V CB 0.525 31.841 31.823 -0.845 0.000 0.887 218 V HN 0.054 nan 8.190 nan 0.000 0.441 219 M N 2.926 122.387 119.600 -0.232 0.000 2.144 219 M HA 0.000 4.478 4.480 -0.004 0.000 0.260 219 M C 1.964 178.165 176.300 -0.165 0.000 1.067 219 M CA 2.630 57.825 55.300 -0.175 0.000 1.095 219 M CB -0.684 31.842 32.600 -0.124 0.000 1.365 219 M HN 0.498 nan 8.290 nan 0.000 0.406 220 A N -0.401 122.324 122.820 -0.159 0.000 2.067 220 A HA -0.086 4.231 4.320 -0.004 0.000 0.217 220 A C 1.872 179.354 177.584 -0.171 0.000 1.156 220 A CA 1.391 53.348 52.037 -0.134 0.000 0.683 220 A CB -0.808 18.129 19.000 -0.105 0.000 0.808 220 A HN 0.768 nan 8.150 nan 0.000 0.455 221 E N 0.172 120.221 120.200 -0.251 0.000 2.476 221 E HA 0.171 4.518 4.350 -0.004 0.000 0.199 221 E C 0.328 176.761 176.600 -0.280 0.000 1.021 221 E CA 0.295 56.508 56.400 -0.312 0.000 0.907 221 E CB -0.348 29.127 29.700 -0.375 0.000 0.974 221 E HN 0.381 nan 8.360 nan 0.000 0.489 222 V N -0.456 119.331 119.914 -0.211 0.000 2.686 222 V HA 0.194 4.311 4.120 -0.004 0.000 0.295 222 V C 0.233 176.322 176.094 -0.008 0.000 1.057 222 V CA -0.483 61.783 62.300 -0.056 0.000 1.012 222 V CB 1.739 33.501 31.823 -0.102 0.000 1.006 222 V HN -0.061 nan 8.190 nan 0.000 0.477 223 D N 1.681 122.119 120.400 0.064 0.000 2.431 223 D HA 0.253 4.891 4.640 -0.004 0.000 0.235 223 D C 0.278 176.595 176.300 0.028 0.000 0.980 223 D CA 0.883 54.905 54.000 0.036 0.000 0.912 223 D CB 0.706 41.532 40.800 0.043 0.000 1.056 223 D HN 0.391 nan 8.370 nan 0.000 0.494 224 I N 2.056 122.659 120.570 0.055 0.000 2.389 224 I HA 0.231 4.399 4.170 -0.004 0.000 0.288 224 I C -0.589 175.596 176.117 0.114 0.000 0.999 224 I CA -0.841 60.509 61.300 0.083 0.000 1.129 224 I CB 1.966 40.026 38.000 0.100 0.000 1.288 224 I HN -0.129 nan 8.210 nan 0.000 0.444 225 L N 8.820 130.111 121.223 0.112 0.000 2.295 225 L HA 0.384 4.721 4.340 -0.004 0.000 0.281 225 L C -1.361 175.610 176.870 0.168 0.000 1.018 225 L CA -0.397 54.511 54.840 0.112 0.000 0.841 225 L CB 0.794 42.885 42.059 0.052 0.000 1.218 225 L HN 0.412 nan 8.230 nan 0.000 0.424 226 Y N 6.277 126.620 120.300 0.071 0.000 2.417 226 Y HA 0.550 5.098 4.550 -0.004 0.000 0.336 226 Y C -0.512 175.391 175.900 0.005 0.000 0.961 226 Y CA -0.883 57.249 58.100 0.055 0.000 1.215 226 Y CB 0.805 39.310 38.460 0.075 0.000 1.120 226 Y HN 0.478 nan 8.280 nan 0.000 0.499 227 M N 5.492 125.004 119.600 -0.147 0.000 2.233 227 M HA 0.301 4.779 4.480 -0.004 0.000 0.355 227 M C 0.255 176.241 176.300 -0.524 0.000 1.191 227 M CA -0.144 55.046 55.300 -0.182 0.000 1.101 227 M CB 1.119 33.675 32.600 -0.073 0.000 1.592 227 M HN 0.730 nan 8.290 nan 0.000 0.461 228 T N 0.296 114.701 114.554 -0.248 0.000 2.883 228 T HA 0.767 5.115 4.350 -0.004 0.000 0.284 228 T C -0.352 174.339 174.700 -0.015 0.000 1.041 228 T CA -1.093 60.854 62.100 -0.256 0.000 1.007 228 T CB 2.569 71.441 68.868 0.007 0.000 1.220 228 T HN 0.761 nan 8.240 nan 0.000 0.552 229 R N 0.469 121.031 120.500 0.104 0.000 2.637 229 R HA 0.591 4.929 4.340 -0.004 0.000 0.291 229 R C -1.159 175.215 176.300 0.124 0.000 0.963 229 R CA -0.739 55.459 56.100 0.164 0.000 0.901 229 R CB 1.729 32.149 30.300 0.201 0.000 1.160 229 R HN 0.556 nan 8.270 nan 0.000 0.457 230 V N 4.552 124.534 119.914 0.114 0.000 2.540 230 V HA -0.045 4.072 4.120 -0.004 0.000 0.297 230 V C 0.510 176.662 176.094 0.098 0.000 1.024 230 V CA 0.324 62.693 62.300 0.116 0.000 1.105 230 V CB 1.051 32.932 31.823 0.097 0.000 0.938 230 V HN 0.704 nan 8.190 nan 0.000 0.482 231 Q N 5.479 125.347 119.800 0.114 0.000 3.004 231 Q HA 0.021 4.359 4.340 -0.004 0.000 0.256 231 Q C 1.516 177.512 176.000 -0.006 0.000 1.387 231 Q CA -0.034 55.803 55.803 0.057 0.000 0.962 231 Q CB -0.090 28.692 28.738 0.073 0.000 1.676 231 Q HN 0.873 nan 8.270 nan 0.000 0.568 232 K N -0.034 120.373 120.400 0.012 0.000 2.211 232 K HA -0.198 4.120 4.320 -0.004 0.000 0.204 232 K C 0.480 177.075 176.600 -0.009 0.000 1.047 232 K CA 1.252 57.541 56.287 0.004 0.000 0.935 232 K CB 0.214 32.702 32.500 -0.020 0.000 0.728 232 K HN 0.058 nan 8.250 nan 0.000 0.452 233 E N 1.390 121.574 120.200 -0.027 0.000 2.204 233 E HA -0.125 4.223 4.350 -0.004 0.000 0.195 233 E C 1.626 178.177 176.600 -0.081 0.000 0.990 233 E CA 1.200 57.582 56.400 -0.030 0.000 0.821 233 E CB -0.208 29.477 29.700 -0.024 0.000 0.750 233 E HN 0.465 nan 8.360 nan 0.000 0.477 234 R N -0.086 120.295 120.500 -0.199 0.000 2.334 234 R HA 0.276 4.613 4.340 -0.004 0.000 0.212 234 R C 0.301 176.222 176.300 -0.632 0.000 0.897 234 R CA -0.198 55.647 56.100 -0.425 0.000 1.056 234 R CB 0.224 30.168 30.300 -0.593 0.000 1.046 234 R HN 0.127 nan 8.270 nan 0.000 0.513 235 L N 1.646 122.665 121.223 -0.339 0.000 2.439 235 L HA 0.064 4.401 4.340 -0.004 0.000 0.269 235 L C 0.247 177.048 176.870 -0.115 0.000 1.179 235 L CA -0.107 54.642 54.840 -0.152 0.000 0.828 235 L CB 0.349 42.511 42.059 0.171 0.000 1.106 235 L HN -0.008 nan 8.230 nan 0.000 0.467 236 D N 2.366 122.699 120.400 -0.113 0.000 2.313 236 D HA 0.158 4.796 4.640 -0.004 0.000 0.247 236 D C -1.673 174.269 176.300 -0.597 0.000 1.094 236 D CA -1.391 52.477 54.000 -0.221 0.000 0.925 236 D CB 1.509 42.256 40.800 -0.087 0.000 1.188 236 D HN 0.178 nan 8.370 nan 0.000 0.430 237 P HA -0.208 nan 4.420 nan 0.000 0.218 237 P C 1.048 178.059 177.300 -0.481 0.000 1.154 237 P CA 1.463 63.989 63.100 -0.957 0.000 0.872 237 P CB 0.110 31.555 31.700 -0.425 0.000 0.790 238 S N -0.167 115.390 115.700 -0.238 0.000 2.389 238 S HA -0.248 4.220 4.470 -0.004 0.000 0.231 238 S C 1.491 176.067 174.600 -0.039 0.000 1.052 238 S CA 1.584 59.728 58.200 -0.094 0.000 1.053 238 S CB -1.034 62.135 63.200 -0.051 0.000 0.886 238 S HN 0.471 nan 8.310 nan 0.000 0.456 239 E N -0.330 119.840 120.200 -0.050 0.000 2.476 239 E HA 0.058 4.406 4.350 -0.004 0.000 0.191 239 E C 0.567 177.285 176.600 0.195 0.000 1.064 239 E CA -0.072 56.374 56.400 0.076 0.000 0.866 239 E CB -0.024 29.750 29.700 0.123 0.000 0.952 239 E HN 0.489 nan 8.360 nan 0.000 0.492 240 Y N 0.618 120.936 120.300 0.029 0.000 2.639 240 Y HA -0.025 4.523 4.550 -0.004 0.000 0.297 240 Y C 2.228 178.137 175.900 0.015 0.000 1.151 240 Y CA 0.116 58.227 58.100 0.018 0.000 1.335 240 Y CB -0.676 37.790 38.460 0.010 0.000 0.994 240 Y HN 0.109 nan 8.280 nan 0.000 0.548 241 A N 0.121 123.044 122.820 0.172 0.000 2.070 241 A HA -0.168 4.150 4.320 -0.004 0.000 0.220 241 A C 1.809 179.433 177.584 0.068 0.000 1.159 241 A CA 1.448 53.540 52.037 0.093 0.000 0.656 241 A CB -0.430 18.611 19.000 0.068 0.000 0.800 241 A HN 0.398 nan 8.150 nan 0.000 0.453 242 N N -0.068 118.688 118.700 0.094 0.000 2.268 242 N HA 0.084 4.821 4.740 -0.004 0.000 0.204 242 N C 1.103 176.651 175.510 0.064 0.000 1.124 242 N CA 0.318 53.411 53.050 0.071 0.000 0.838 242 N CB 0.627 39.173 38.487 0.099 0.000 0.994 242 N HN 0.265 nan 8.380 nan 0.000 0.489 243 V N 0.958 120.901 119.914 0.048 0.000 2.427 243 V HA -0.147 3.971 4.120 -0.004 0.000 0.248 243 V C 1.211 177.304 176.094 -0.002 0.000 1.051 243 V CA 1.427 63.733 62.300 0.010 0.000 1.048 243 V CB -0.162 31.624 31.823 -0.061 0.000 0.666 243 V HN 0.239 nan 8.190 nan 0.000 0.456 244 K N 0.300 120.692 120.400 -0.012 0.000 2.202 244 K HA 0.519 4.837 4.320 -0.004 0.000 0.264 244 K C 0.063 176.649 176.600 -0.024 0.000 1.010 244 K CA -0.017 56.258 56.287 -0.021 0.000 0.940 244 K CB 0.932 33.414 32.500 -0.031 0.000 0.983 244 K HN 0.323 nan 8.250 nan 0.000 0.475 245 A N 2.036 124.844 122.820 -0.020 0.000 2.409 245 A HA 0.018 4.336 4.320 -0.004 0.000 0.267 245 A C 0.849 178.365 177.584 -0.115 0.000 1.127 245 A CA -0.075 51.947 52.037 -0.025 0.000 0.795 245 A CB 0.624 19.638 19.000 0.023 0.000 1.061 245 A HN 0.887 nan 8.150 nan 0.000 0.502 246 Q N 1.052 120.687 119.800 -0.274 0.000 2.163 246 Q HA 0.093 4.431 4.340 -0.004 0.000 0.198 246 Q C -0.895 174.765 176.000 -0.567 0.000 0.954 246 Q CA 1.090 56.563 55.803 -0.549 0.000 0.851 246 Q CB 0.107 28.235 28.738 -1.015 0.000 0.928 246 Q HN 0.780 nan 8.270 nan 0.000 0.459 247 F N 0.009 119.986 119.950 0.045 0.000 2.402 247 F HA 0.447 4.972 4.527 -0.004 0.000 0.355 247 F C -0.623 175.199 175.800 0.036 0.000 1.123 247 F CA -1.065 56.961 58.000 0.042 0.000 1.021 247 F CB 1.266 40.298 39.000 0.054 0.000 1.160 247 F HN -0.352 nan 8.300 nan 0.000 0.451 248 V N 4.833 124.838 119.914 0.152 0.000 2.540 248 V HA 0.438 4.556 4.120 -0.004 0.000 0.302 248 V C -0.749 175.395 176.094 0.083 0.000 1.035 248 V CA -0.781 61.574 62.300 0.093 0.000 0.873 248 V CB 2.130 33.979 31.823 0.044 0.000 0.992 248 V HN 0.585 nan 8.190 nan 0.000 0.428 249 L N 6.508 127.772 121.223 0.070 0.000 2.295 249 L HA 0.652 4.989 4.340 -0.004 0.000 0.285 249 L C 0.010 176.901 176.870 0.034 0.000 1.035 249 L CA 0.256 55.125 54.840 0.049 0.000 0.806 249 L CB 0.889 42.982 42.059 0.057 0.000 1.214 249 L HN 0.572 nan 8.230 nan 0.000 0.426 250 R N 3.057 123.566 120.500 0.014 0.000 2.854 250 R HA 0.574 4.911 4.340 -0.004 0.000 0.271 250 R C 0.597 176.895 176.300 -0.004 0.000 0.996 250 R CA -0.199 55.907 56.100 0.010 0.000 0.961 250 R CB 1.769 32.069 30.300 -0.000 0.000 1.182 250 R HN 0.799 nan 8.270 nan 0.000 0.479 251 A N 0.843 123.669 122.820 0.010 0.000 1.978 251 A HA -0.194 4.124 4.320 -0.004 0.000 0.220 251 A C 1.944 179.504 177.584 -0.040 0.000 1.170 251 A CA 2.180 54.221 52.037 0.008 0.000 0.636 251 A CB -0.553 18.470 19.000 0.039 0.000 0.810 251 A HN 0.818 nan 8.150 nan 0.000 0.448 252 S N 0.975 116.634 115.700 -0.068 0.000 2.402 252 S HA -0.217 4.251 4.470 -0.004 0.000 0.233 252 S C 1.187 175.532 174.600 -0.424 0.000 1.030 252 S CA 1.476 59.576 58.200 -0.166 0.000 1.003 252 S CB -0.590 62.536 63.200 -0.123 0.000 0.813 252 S HN 0.639 nan 8.310 nan 0.000 0.477 253 D N 1.953 122.184 120.400 -0.282 0.000 2.269 253 D HA 0.060 4.698 4.640 -0.004 0.000 0.208 253 D C 1.609 177.759 176.300 -0.250 0.000 0.963 253 D CA 0.555 54.380 54.000 -0.291 0.000 0.864 253 D CB -0.391 40.324 40.800 -0.141 0.000 0.936 253 D HN 0.437 nan 8.370 nan 0.000 0.505 254 L N 1.338 122.442 121.223 -0.198 0.000 2.610 254 L HA -0.029 4.308 4.340 -0.004 0.000 0.232 254 L C 1.550 178.358 176.870 -0.103 0.000 1.149 254 L CA 0.190 54.907 54.840 -0.205 0.000 0.872 254 L CB -0.582 41.351 42.059 -0.211 0.000 0.992 254 L HN 0.118 nan 8.230 nan 0.000 0.447 255 H N -0.685 118.350 119.070 -0.058 0.000 2.556 255 H HA 0.033 4.587 4.556 -0.004 0.000 0.273 255 H C 0.554 175.863 175.328 -0.031 0.000 1.030 255 H CA -0.106 55.927 56.048 -0.025 0.000 1.156 255 H CB -0.844 28.913 29.762 -0.008 0.000 1.326 255 H HN 0.500 nan 8.280 nan 0.000 0.609 256 N N -0.435 118.375 118.700 0.184 0.000 2.361 256 N HA 0.220 4.958 4.740 -0.004 0.000 0.253 256 N C -0.530 174.978 175.510 -0.004 0.000 1.413 256 N CA 0.089 53.191 53.050 0.087 0.000 0.821 256 N CB 0.056 38.610 38.487 0.112 0.000 1.380 256 N HN 0.298 nan 8.380 nan 0.000 0.493 257 A N 1.090 123.876 122.820 -0.056 0.000 2.316 257 A HA 0.378 4.695 4.320 -0.004 0.000 0.284 257 A C 0.362 177.927 177.584 -0.031 0.000 1.115 257 A CA -0.473 51.490 52.037 -0.123 0.000 0.812 257 A CB 0.985 19.777 19.000 -0.347 0.000 1.064 257 A HN 0.260 nan 8.150 nan 0.000 0.489 258 K N 1.181 121.565 120.400 -0.026 0.000 2.448 258 K HA 0.209 4.526 4.320 -0.004 0.000 0.278 258 K C 1.267 177.924 176.600 0.095 0.000 1.009 258 K CA 0.466 56.759 56.287 0.011 0.000 0.995 258 K CB 0.558 33.045 32.500 -0.021 0.000 0.917 258 K HN 0.768 nan 8.250 nan 0.000 0.481 259 A N 3.949 126.814 122.820 0.074 0.000 2.131 259 A HA -0.197 4.121 4.320 -0.004 0.000 0.220 259 A C 1.495 179.067 177.584 -0.019 0.000 1.158 259 A CA 1.819 53.890 52.037 0.058 0.000 0.665 259 A CB -0.496 18.503 19.000 -0.001 0.000 0.795 259 A HN 0.952 nan 8.150 nan 0.000 0.460 260 N N -1.131 117.556 118.700 -0.021 0.000 2.409 260 N HA -0.003 4.734 4.740 -0.004 0.000 0.174 260 N C 0.987 176.462 175.510 -0.059 0.000 1.037 260 N CA 0.207 53.211 53.050 -0.077 0.000 0.898 260 N CB -0.405 38.037 38.487 -0.074 0.000 1.010 260 N HN 0.409 nan 8.380 nan 0.000 0.445 261 M N 1.748 121.366 119.600 0.031 0.000 2.261 261 M HA 0.048 4.525 4.480 -0.004 0.000 0.350 261 M C -0.787 175.580 176.300 0.112 0.000 1.343 261 M CA 0.575 55.907 55.300 0.054 0.000 1.003 261 M CB 0.200 32.825 32.600 0.042 0.000 1.848 261 M HN -0.089 nan 8.290 nan 0.000 0.456 262 K N 3.147 123.558 120.400 0.019 0.000 2.208 262 K HA 0.652 4.969 4.320 -0.004 0.000 0.247 262 K C -1.348 175.308 176.600 0.093 0.000 0.953 262 K CA -0.576 55.725 56.287 0.024 0.000 0.837 262 K CB 2.178 34.604 32.500 -0.123 0.000 1.131 262 K HN 0.541 nan 8.250 nan 0.000 0.431 263 V N 4.247 124.247 119.914 0.143 0.000 2.370 263 V HA 0.421 4.539 4.120 -0.004 0.000 0.283 263 V C -0.481 175.754 176.094 0.234 0.000 1.023 263 V CA -0.762 61.644 62.300 0.175 0.000 0.857 263 V CB 0.713 32.666 31.823 0.216 0.000 0.985 263 V HN 0.505 nan 8.190 nan 0.000 0.443 264 L N 4.593 125.913 121.223 0.162 0.000 2.330 264 L HA 0.725 5.063 4.340 -0.004 0.000 0.271 264 L C -0.642 176.142 176.870 -0.142 0.000 1.013 264 L CA -0.721 54.169 54.840 0.083 0.000 0.816 264 L CB 1.985 44.080 42.059 0.060 0.000 1.287 264 L HN 0.615 nan 8.230 nan 0.000 0.435 265 H N 2.906 121.812 119.070 -0.273 0.000 3.099 265 H HA 0.206 4.760 4.556 -0.004 0.000 0.342 265 H C -2.454 172.690 175.328 -0.307 0.000 1.054 265 H CA -1.232 54.570 56.048 -0.409 0.000 1.328 265 H CB 3.044 32.571 29.762 -0.391 0.000 1.876 265 H HN 0.241 nan 8.280 nan 0.000 0.495 266 P HA -0.083 nan 4.420 nan 0.000 0.218 266 P C -0.201 177.202 177.300 0.172 0.000 1.149 266 P CA 0.298 63.434 63.100 0.060 0.000 0.817 266 P CB 0.861 32.632 31.700 0.118 0.000 0.785 267 L N -2.426 118.993 121.223 0.327 0.000 0.584 267 L HA -0.080 4.257 4.340 -0.004 0.000 0.356 267 L C -2.431 174.519 176.870 0.133 0.000 1.004 267 L CA -0.422 54.500 54.840 0.136 0.000 1.223 267 L CB -2.273 39.821 42.059 0.059 0.000 0.013 267 L HN 0.024 nan 8.230 nan 0.000 0.091 268 P HA 0.455 nan 4.420 nan 0.000 0.274 268 P C -1.044 176.183 177.300 -0.121 0.000 1.231 268 P CA -0.460 62.631 63.100 -0.015 0.000 0.790 268 P CB 0.536 32.244 31.700 0.012 0.000 0.951 269 R N 1.259 121.564 120.500 -0.325 0.000 2.604 269 R HA 0.564 4.902 4.340 -0.004 0.000 0.287 269 R C 0.097 176.293 176.300 -0.173 0.000 0.970 269 R CA -0.780 55.050 56.100 -0.449 0.000 0.946 269 R CB 1.039 30.877 30.300 -0.771 0.000 1.127 269 R HN 0.323 nan 8.270 nan 0.000 0.473 270 V N -0.926 118.938 119.914 -0.084 0.000 4.262 270 V HA 0.126 4.244 4.120 -0.004 0.000 0.188 270 V C 1.028 177.097 176.094 -0.041 0.000 1.073 270 V CA 0.730 63.002 62.300 -0.046 0.000 1.445 270 V CB -0.147 31.667 31.823 -0.016 0.000 1.904 270 V HN 0.893 nan 8.190 nan 0.000 0.449 271 D N 0.372 120.762 120.400 -0.016 0.000 2.360 271 D HA -0.070 4.568 4.640 -0.004 0.000 0.210 271 D C 1.755 178.057 176.300 0.003 0.000 1.047 271 D CA 0.844 54.838 54.000 -0.010 0.000 0.854 271 D CB -0.257 40.540 40.800 -0.006 0.000 0.936 271 D HN 0.754 nan 8.370 nan 0.000 0.514 272 E N 1.385 121.599 120.200 0.023 0.000 2.268 272 E HA -0.095 4.253 4.350 -0.004 0.000 0.195 272 E C 0.702 177.328 176.600 0.043 0.000 0.995 272 E CA 0.372 56.809 56.400 0.061 0.000 0.836 272 E CB 0.070 29.843 29.700 0.121 0.000 0.763 272 E HN 0.363 nan 8.360 nan 0.000 0.491 273 I N 1.840 122.398 120.570 -0.020 0.000 2.420 273 I HA 0.330 4.498 4.170 -0.004 0.000 0.282 273 I C -0.044 176.053 176.117 -0.033 0.000 1.019 273 I CA -0.924 60.357 61.300 -0.033 0.000 1.130 273 I CB 1.616 39.522 38.000 -0.157 0.000 1.262 273 I HN -0.013 nan 8.210 nan 0.000 0.454 274 A N 3.853 126.681 122.820 0.013 0.000 2.466 274 A HA 0.228 4.545 4.320 -0.004 0.000 0.238 274 A C 1.382 178.993 177.584 0.045 0.000 1.074 274 A CA 0.088 52.138 52.037 0.022 0.000 0.774 274 A CB 0.150 19.168 19.000 0.029 0.000 1.015 274 A HN 0.837 nan 8.150 nan 0.000 0.498 275 T N -1.163 113.421 114.554 0.050 0.000 3.113 275 T HA -0.065 4.282 4.350 -0.004 0.000 0.263 275 T C 0.797 175.552 174.700 0.091 0.000 1.143 275 T CA 1.128 63.277 62.100 0.082 0.000 1.090 275 T CB -0.370 68.538 68.868 0.068 0.000 0.922 275 T HN 0.782 nan 8.240 nan 0.000 0.521 276 D N 1.516 121.960 120.400 0.072 0.000 2.249 276 D HA -0.039 4.599 4.640 -0.004 0.000 0.205 276 D C 1.900 178.251 176.300 0.084 0.000 0.962 276 D CA 0.200 54.241 54.000 0.068 0.000 0.860 276 D CB -0.866 39.963 40.800 0.049 0.000 0.955 276 D HN 0.368 nan 8.370 nan 0.000 0.505 277 V N 1.391 121.366 119.914 0.101 0.000 2.469 277 V HA -0.245 3.873 4.120 -0.004 0.000 0.251 277 V C 1.579 177.755 176.094 0.137 0.000 1.064 277 V CA 2.050 64.425 62.300 0.126 0.000 1.066 277 V CB -0.686 31.233 31.823 0.161 0.000 0.667 277 V HN 0.075 nan 8.190 nan 0.000 0.461 278 D N 0.229 120.727 120.400 0.162 0.000 2.221 278 D HA -0.153 4.484 4.640 -0.004 0.000 0.204 278 D C 2.020 178.371 176.300 0.085 0.000 0.982 278 D CA 1.180 55.269 54.000 0.148 0.000 0.857 278 D CB -0.194 40.734 40.800 0.213 0.000 0.934 278 D HN 0.450 nan 8.370 nan 0.000 0.475 279 K N -0.008 120.441 120.400 0.081 0.000 2.374 279 K HA 0.069 4.387 4.320 -0.004 0.000 0.196 279 K C 0.613 177.250 176.600 0.060 0.000 1.023 279 K CA 0.065 56.389 56.287 0.062 0.000 1.103 279 K CB 0.568 33.102 32.500 0.057 0.000 0.848 279 K HN 0.196 nan 8.250 nan 0.000 0.528 280 T N -1.270 113.329 114.554 0.075 0.000 2.922 280 T HA 0.206 4.553 4.350 -0.004 0.000 0.285 280 T C -1.627 173.117 174.700 0.073 0.000 1.005 280 T CA -1.922 60.235 62.100 0.094 0.000 1.061 280 T CB 1.464 70.425 68.868 0.155 0.000 1.007 280 T HN -0.187 nan 8.240 nan 0.000 0.502 281 P HA -0.157 nan 4.420 nan 0.000 0.220 281 P C 1.011 178.216 177.300 -0.159 0.000 1.144 281 P CA 1.265 64.308 63.100 -0.095 0.000 0.800 281 P CB -0.089 31.485 31.700 -0.209 0.000 0.772 282 H N -0.337 118.750 119.070 0.028 0.000 2.535 282 H HA 0.256 4.809 4.556 -0.005 0.000 0.273 282 H C 0.900 176.252 175.328 0.040 0.000 0.983 282 H CA 0.162 56.214 56.048 0.008 0.000 1.238 282 H CB 0.040 29.805 29.762 0.004 0.000 1.412 282 H HN 0.100 nan 8.280 nan 0.000 0.562 283 A N 0.956 123.845 122.820 0.116 0.000 2.484 283 A HA -0.019 4.298 4.320 -0.004 0.000 0.268 283 A C 0.321 177.877 177.584 -0.047 0.000 1.114 283 A CA -0.093 51.868 52.037 -0.127 0.000 0.780 283 A CB -0.419 18.420 19.000 -0.268 0.000 1.061 283 A HN 0.659 nan 8.150 nan 0.000 0.505 284 W N 3.404 124.441 121.300 -0.437 0.000 2.518 284 W HA 0.077 4.735 4.660 -0.003 0.000 0.352 284 W C 0.272 176.647 176.519 -0.240 0.000 0.952 284 W CA -0.046 57.134 57.345 -0.274 0.000 1.624 284 W CB 0.339 29.736 29.460 -0.105 0.000 1.135 284 W HN 1.095 nan 8.180 nan 0.000 0.540 285 Y N -1.946 118.297 120.300 -0.094 0.000 2.274 285 Y HA -0.124 4.423 4.550 -0.004 0.000 0.290 285 Y C 1.689 177.402 175.900 -0.311 0.000 1.145 285 Y CA 1.005 58.968 58.100 -0.228 0.000 1.203 285 Y CB -1.550 36.706 38.460 -0.340 0.000 0.984 285 Y HN -0.228 nan 8.280 nan 0.000 0.533 286 F N 0.579 120.504 119.950 -0.042 0.000 2.512 286 F HA -0.016 4.509 4.527 -0.004 0.000 0.296 286 F C 2.039 177.737 175.800 -0.169 0.000 1.110 286 F CA 0.290 58.258 58.000 -0.054 0.000 1.446 286 F CB -0.661 38.296 39.000 -0.071 0.000 1.092 286 F HN 0.058 nan 8.300 nan 0.000 0.554 287 Q N 0.091 119.740 119.800 -0.252 0.000 2.046 287 Q HA -0.196 4.142 4.340 -0.004 0.000 0.200 287 Q C 2.288 178.211 176.000 -0.128 0.000 0.975 287 Q CA 1.568 57.127 55.803 -0.407 0.000 0.836 287 Q CB -0.605 27.372 28.738 -1.269 0.000 0.896 287 Q HN 0.483 nan 8.270 nan 0.000 0.428 288 Q N 0.078 119.838 119.800 -0.068 0.000 2.077 288 Q HA -0.254 4.084 4.340 -0.004 0.000 0.206 288 Q C 1.907 177.977 176.000 0.116 0.000 0.989 288 Q CA 1.836 57.708 55.803 0.115 0.000 0.853 288 Q CB -0.288 28.540 28.738 0.150 0.000 0.907 288 Q HN 0.398 nan 8.270 nan 0.000 0.418 289 A N 0.515 123.400 122.820 0.108 0.000 1.883 289 A HA -0.155 4.163 4.320 -0.004 0.000 0.217 289 A C 2.330 179.947 177.584 0.055 0.000 1.186 289 A CA 1.796 53.898 52.037 0.109 0.000 0.624 289 A CB -1.513 17.596 19.000 0.181 0.000 0.822 289 A HN 0.647 nan 8.150 nan 0.000 0.444 290 G N -0.438 108.390 108.800 0.047 0.000 2.450 290 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.220 290 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.220 290 G C 1.327 176.210 174.900 -0.027 0.000 1.130 290 G CA 1.052 46.149 45.100 -0.006 0.000 0.760 290 G HN 0.729 nan 8.290 nan 0.000 0.557 291 N N 0.441 119.226 118.700 0.142 0.000 2.550 291 N HA 0.004 4.742 4.740 -0.004 0.000 0.186 291 N C 2.260 177.814 175.510 0.074 0.000 1.110 291 N CA 0.236 53.471 53.050 0.309 0.000 0.912 291 N CB -0.020 38.819 38.487 0.586 0.000 0.968 291 N HN 0.337 nan 8.380 nan 0.000 0.448 292 G N 1.471 110.253 108.800 -0.030 0.000 2.432 292 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.219 292 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.219 292 G C 1.389 176.140 174.900 -0.249 0.000 1.135 292 G CA 0.349 45.378 45.100 -0.118 0.000 0.767 292 G HN 0.178 nan 8.290 nan 0.000 0.550 293 I N 0.316 120.665 120.570 -0.368 0.000 2.226 293 I HA -0.059 4.109 4.170 -0.004 0.000 0.245 293 I C 2.416 178.247 176.117 -0.477 0.000 1.100 293 I CA 0.998 62.013 61.300 -0.475 0.000 1.374 293 I CB -1.011 36.598 38.000 -0.651 0.000 1.057 293 I HN 0.094 nan 8.210 nan 0.000 0.413 294 F N 1.051 120.906 119.950 -0.159 0.000 2.234 294 F HA 0.046 4.571 4.527 -0.004 0.000 0.296 294 F C 2.607 178.200 175.800 -0.345 0.000 1.089 294 F CA 0.901 58.744 58.000 -0.262 0.000 1.343 294 F CB -1.236 37.531 39.000 -0.388 0.000 1.040 294 F HN -0.022 nan 8.300 nan 0.000 0.498 295 A N 0.053 122.739 122.820 -0.224 0.000 1.968 295 A HA -0.088 4.229 4.320 -0.004 0.000 0.217 295 A C 2.290 179.783 177.584 -0.152 0.000 1.169 295 A CA 1.061 52.980 52.037 -0.197 0.000 0.638 295 A CB -0.515 18.404 19.000 -0.134 0.000 0.812 295 A HN 0.270 nan 8.150 nan 0.000 0.446 296 R N -1.046 119.320 120.500 -0.224 0.000 2.093 296 R HA -0.061 4.276 4.340 -0.004 0.000 0.224 296 R C 2.446 178.684 176.300 -0.103 0.000 1.101 296 R CA 1.301 57.228 56.100 -0.289 0.000 0.979 296 R CB -0.227 29.701 30.300 -0.620 0.000 0.877 296 R HN 0.712 nan 8.270 nan 0.000 0.441 297 Q N 0.284 120.033 119.800 -0.084 0.000 2.084 297 Q HA -0.160 4.177 4.340 -0.004 0.000 0.202 297 Q C 1.993 178.004 176.000 0.018 0.000 0.978 297 Q CA 1.839 57.636 55.803 -0.009 0.000 0.844 297 Q CB -0.055 28.681 28.738 -0.003 0.000 0.898 297 Q HN 0.377 nan 8.270 nan 0.000 0.426 298 A N 0.293 123.112 122.820 -0.003 0.000 1.902 298 A HA -0.174 4.143 4.320 -0.004 0.000 0.217 298 A C 1.948 179.554 177.584 0.037 0.000 1.181 298 A CA 1.247 53.290 52.037 0.011 0.000 0.623 298 A CB -0.695 18.293 19.000 -0.020 0.000 0.818 298 A HN 0.463 nan 8.150 nan 0.000 0.443 299 L N -0.299 120.947 121.223 0.039 0.000 2.017 299 L HA -0.081 4.257 4.340 -0.004 0.000 0.208 299 L C 2.320 179.254 176.870 0.106 0.000 1.073 299 L CA 1.617 56.505 54.840 0.079 0.000 0.745 299 L CB -0.453 41.664 42.059 0.096 0.000 0.894 299 L HN 0.401 nan 8.230 nan 0.000 0.432 300 L N -0.885 120.411 121.223 0.122 0.000 2.083 300 L HA -0.192 4.145 4.340 -0.004 0.000 0.209 300 L C 2.650 179.576 176.870 0.094 0.000 1.083 300 L CA 1.138 56.051 54.840 0.122 0.000 0.752 300 L CB -0.874 41.266 42.059 0.135 0.000 0.899 300 L HN 0.374 nan 8.230 nan 0.000 0.433 301 A N 0.186 123.054 122.820 0.081 0.000 1.877 301 A HA -0.182 4.135 4.320 -0.004 0.000 0.216 301 A C 2.235 179.878 177.584 0.098 0.000 1.186 301 A CA 1.559 53.642 52.037 0.078 0.000 0.620 301 A CB -0.714 18.322 19.000 0.061 0.000 0.822 301 A HN 0.359 nan 8.150 nan 0.000 0.443 302 L N -0.666 120.614 121.223 0.096 0.000 2.056 302 L HA -0.122 4.216 4.340 -0.004 0.000 0.207 302 L C 2.411 179.375 176.870 0.156 0.000 1.078 302 L CA 0.930 55.841 54.840 0.118 0.000 0.749 302 L CB -0.431 41.685 42.059 0.095 0.000 0.901 302 L HN 0.241 nan 8.230 nan 0.000 0.433 303 V N -0.344 119.634 119.914 0.107 0.000 2.719 303 V HA -0.159 3.959 4.120 -0.004 0.000 0.252 303 V C 1.975 178.079 176.094 0.018 0.000 1.065 303 V CA 1.231 63.558 62.300 0.045 0.000 1.086 303 V CB -0.020 31.820 31.823 0.029 0.000 0.700 303 V HN 0.361 nan 8.190 nan 0.000 0.467 304 L N -1.043 120.241 121.223 0.101 0.000 2.609 304 L HA 0.282 4.619 4.340 -0.004 0.000 0.230 304 L C 0.709 177.734 176.870 0.259 0.000 1.087 304 L CA 0.171 55.082 54.840 0.118 0.000 0.874 304 L CB 0.186 42.293 42.059 0.080 0.000 1.114 304 L HN 0.251 nan 8.230 nan 0.000 0.488 305 N N 0.195 119.056 118.700 0.268 0.000 2.372 305 N HA 0.135 4.873 4.740 -0.004 0.000 0.291 305 N C 0.641 176.207 175.510 0.092 0.000 1.024 305 N CA -0.168 52.994 53.050 0.186 0.000 0.873 305 N CB 2.272 40.814 38.487 0.093 0.000 1.206 305 N HN -0.096 nan 8.380 nan 0.000 0.486 306 R N 2.400 122.765 120.500 -0.223 0.000 2.081 306 R HA -0.110 4.228 4.340 -0.004 0.000 0.235 306 R C 0.895 176.968 176.300 -0.380 0.000 1.131 306 R CA 1.598 57.218 56.100 -0.801 0.000 0.960 306 R CB -0.250 29.666 30.300 -0.640 0.000 0.856 306 R HN 0.768 nan 8.270 nan 0.000 0.436 307 D N -0.587 119.706 120.400 -0.177 0.000 2.249 307 D HA 0.003 4.641 4.640 -0.004 0.000 0.269 307 D C -0.311 175.961 176.300 -0.047 0.000 1.220 307 D CA -0.131 53.812 54.000 -0.095 0.000 1.016 307 D CB 0.249 41.017 40.800 -0.054 0.000 1.133 307 D HN 0.181 nan 8.370 nan 0.000 0.533 308 L N -0.208 121.003 121.223 -0.019 0.000 2.505 308 L HA 0.222 4.560 4.340 -0.004 0.000 0.266 308 L C -1.024 175.851 176.870 0.008 0.000 0.954 308 L CA -0.860 53.982 54.840 0.003 0.000 0.852 308 L CB 2.040 44.101 42.059 0.003 0.000 1.282 308 L HN 0.196 nan 8.230 nan 0.000 0.403 309 V N 6.605 126.531 119.914 0.019 0.000 2.450 309 V HA -0.041 4.077 4.120 -0.004 0.000 0.264 309 V C 0.926 177.031 176.094 0.018 0.000 0.996 309 V CA -0.257 62.055 62.300 0.020 0.000 1.138 309 V CB -0.745 31.093 31.823 0.026 0.000 1.051 309 V HN 0.506 nan 8.190 nan 0.000 0.470 310 L N 0.000 121.231 121.223 0.013 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 310 L CA 0.000 54.847 54.840 0.011 0.000 0.813 310 L CB 0.000 42.065 42.059 0.009 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502