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 2qg9_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD 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 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.082 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 N N 3.779 122.478 118.700 -0.001 0.000 2.381 2 N HA 0.389 5.129 4.740 -0.000 0.000 0.241 2 N C -0.809 174.769 175.510 0.114 0.000 1.279 2 N CA -0.222 52.861 53.050 0.054 0.000 0.896 2 N CB 0.654 39.175 38.487 0.056 0.000 1.118 2 N HN 0.260 nan 8.380 nan 0.000 0.438 3 P HA -0.223 nan 4.420 nan 0.000 0.210 3 P C 1.267 178.633 177.300 0.110 0.000 1.185 3 P CA 1.450 64.603 63.100 0.089 0.000 0.924 3 P CB -0.019 31.718 31.700 0.062 0.000 0.786 4 L N -1.982 119.303 121.223 0.103 0.000 2.651 4 L HA -0.097 4.243 4.340 -0.000 0.000 0.236 4 L C 1.536 178.481 176.870 0.125 0.000 1.173 4 L CA 0.176 55.076 54.840 0.099 0.000 0.843 4 L CB -1.297 40.816 42.059 0.091 0.000 0.964 4 L HN 0.007 nan 8.230 nan 0.000 0.454 5 Y N 1.114 121.435 120.300 0.034 0.000 2.620 5 Y HA -0.123 4.427 4.550 -0.000 0.000 0.330 5 Y C 1.180 177.103 175.900 0.038 0.000 1.186 5 Y CA -0.324 57.794 58.100 0.031 0.000 1.467 5 Y CB 0.392 38.866 38.460 0.025 0.000 1.262 5 Y HN 0.162 nan 8.280 nan 0.000 0.550 6 Q N 1.447 120.815 119.800 -0.721 0.000 2.243 6 Q HA -0.288 4.052 4.340 -0.000 0.000 0.208 6 Q C -0.615 175.277 176.000 -0.179 0.000 0.722 6 Q CA 1.312 56.768 55.803 -0.578 0.000 1.420 6 Q CB -1.003 27.281 28.738 -0.757 0.000 1.787 6 Q HN 0.648 nan 8.270 nan 0.000 0.653 7 K N 1.366 121.730 120.400 -0.060 0.000 2.276 7 K HA 0.210 4.530 4.320 -0.000 0.000 0.283 7 K C 0.059 176.744 176.600 0.141 0.000 1.044 7 K CA -0.195 56.141 56.287 0.082 0.000 0.944 7 K CB 0.406 32.938 32.500 0.055 0.000 1.012 7 K HN 0.295 nan 8.250 nan 0.000 0.472 8 H N 3.100 122.144 119.070 -0.043 0.000 2.767 8 H HA 0.125 4.681 4.556 -0.000 0.000 0.316 8 H C 0.311 175.635 175.328 -0.007 0.000 1.059 8 H CA -0.633 55.396 56.048 -0.030 0.000 1.461 8 H CB 0.812 30.553 29.762 -0.036 0.000 1.475 8 H HN 0.188 nan 8.280 nan 0.000 0.531 9 I N 5.378 126.023 120.570 0.125 0.000 2.270 9 I HA -0.057 4.113 4.170 -0.000 0.000 0.300 9 I C 1.230 177.405 176.117 0.096 0.000 1.186 9 I CA 0.516 61.878 61.300 0.103 0.000 1.431 9 I CB -0.888 37.178 38.000 0.112 0.000 1.485 9 I HN 0.736 nan 8.210 nan 0.000 0.650 10 I N 1.694 122.310 120.570 0.077 0.000 2.703 10 I HA -0.033 4.137 4.170 -0.000 0.000 0.259 10 I C 0.949 177.097 176.117 0.051 0.000 1.151 10 I CA 0.770 62.102 61.300 0.054 0.000 1.470 10 I CB 0.542 38.554 38.000 0.021 0.000 1.112 10 I HN 0.540 nan 8.210 nan 0.000 0.437 11 S N -1.289 114.443 115.700 0.054 0.000 2.567 11 S HA 0.209 4.679 4.470 -0.000 0.000 0.270 11 S C 0.239 174.876 174.600 0.061 0.000 1.152 11 S CA -0.678 57.556 58.200 0.057 0.000 0.835 11 S CB 1.088 64.308 63.200 0.034 0.000 1.115 11 S HN 0.060 nan 8.310 nan 0.000 0.459 12 I N 3.772 124.385 120.570 0.071 0.000 2.361 12 I HA -0.076 4.094 4.170 -0.000 0.000 0.251 12 I C 1.747 177.900 176.117 0.060 0.000 1.133 12 I CA 1.832 63.176 61.300 0.073 0.000 1.413 12 I CB -0.541 37.507 38.000 0.081 0.000 1.073 12 I HN 0.763 nan 8.210 nan 0.000 0.424 13 N N 0.136 118.863 118.700 0.046 0.000 2.188 13 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 13 N C 0.748 176.273 175.510 0.025 0.000 1.018 13 N CA 1.183 54.254 53.050 0.034 0.000 0.858 13 N CB -0.178 38.322 38.487 0.023 0.000 0.989 13 N HN 0.406 nan 8.380 nan 0.000 0.426 14 D N 0.978 121.390 120.400 0.021 0.000 2.371 14 D HA -0.014 4.626 4.640 -0.000 0.000 0.234 14 D C 0.034 176.349 176.300 0.025 0.000 1.049 14 D CA 0.598 54.606 54.000 0.013 0.000 0.907 14 D CB 0.130 40.932 40.800 0.002 0.000 0.891 14 D HN 0.331 nan 8.370 nan 0.000 0.531 15 L N 1.354 122.599 121.223 0.037 0.000 2.287 15 L HA 0.160 4.500 4.340 -0.000 0.000 0.287 15 L C 1.204 178.095 176.870 0.035 0.000 1.022 15 L CA -0.603 54.265 54.840 0.046 0.000 0.814 15 L CB 1.756 43.856 42.059 0.067 0.000 1.217 15 L HN -0.094 nan 8.230 nan 0.000 0.420 16 S N 3.570 119.282 115.700 0.021 0.000 2.401 16 S HA 0.227 4.697 4.470 -0.000 0.000 0.249 16 S C 1.091 175.678 174.600 -0.021 0.000 1.237 16 S CA -0.223 57.975 58.200 -0.003 0.000 1.000 16 S CB 0.815 64.008 63.200 -0.011 0.000 1.013 16 S HN 0.718 nan 8.310 nan 0.000 0.494 17 R N 0.212 120.664 120.500 -0.080 0.000 2.062 17 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 17 R C 1.652 177.897 176.300 -0.091 0.000 1.161 17 R CA 1.095 57.087 56.100 -0.181 0.000 0.994 17 R CB -0.757 29.351 30.300 -0.319 0.000 0.888 17 R HN 0.658 nan 8.270 nan 0.000 0.442 18 D N 1.255 121.617 120.400 -0.063 0.000 2.133 18 D HA -0.210 4.430 4.640 -0.000 0.000 0.192 18 D C 1.392 177.705 176.300 0.021 0.000 1.001 18 D CA 1.423 55.414 54.000 -0.016 0.000 0.844 18 D CB -0.511 40.283 40.800 -0.010 0.000 0.944 18 D HN 0.261 nan 8.370 nan 0.000 0.447 19 D N 0.345 120.758 120.400 0.022 0.000 2.137 19 D HA -0.141 4.499 4.640 -0.000 0.000 0.189 19 D C 2.377 178.722 176.300 0.075 0.000 0.998 19 D CA 0.661 54.690 54.000 0.047 0.000 0.839 19 D CB -0.504 40.323 40.800 0.045 0.000 0.962 19 D HN 0.218 nan 8.370 nan 0.000 0.446 20 L N 0.579 121.859 121.223 0.094 0.000 2.127 20 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 20 L C 2.050 179.022 176.870 0.169 0.000 1.089 20 L CA 1.028 55.959 54.840 0.151 0.000 0.757 20 L CB -0.495 41.699 42.059 0.224 0.000 0.899 20 L HN 0.113 nan 8.230 nan 0.000 0.434 21 N N 0.214 119.004 118.700 0.150 0.000 2.106 21 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 21 N C 1.827 177.408 175.510 0.119 0.000 1.029 21 N CA 0.799 53.942 53.050 0.155 0.000 0.848 21 N CB -0.199 38.362 38.487 0.124 0.000 1.007 21 N HN 0.146 nan 8.380 nan 0.000 0.423 22 L N 1.342 122.618 121.223 0.088 0.000 2.351 22 L HA -0.105 4.235 4.340 -0.000 0.000 0.220 22 L C 1.601 178.514 176.870 0.072 0.000 1.127 22 L CA 1.118 56.001 54.840 0.072 0.000 0.786 22 L CB -0.009 42.086 42.059 0.060 0.000 0.914 22 L HN -0.009 nan 8.230 nan 0.000 0.443 23 V N -1.243 118.722 119.914 0.086 0.000 2.500 23 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 23 V C 2.281 178.408 176.094 0.055 0.000 1.039 23 V CA 1.027 63.369 62.300 0.070 0.000 1.053 23 V CB -0.285 31.591 31.823 0.089 0.000 0.695 23 V HN 0.325 nan 8.190 nan 0.000 0.463 24 L N 0.322 121.624 121.223 0.131 0.000 2.217 24 L HA -0.034 4.305 4.340 -0.000 0.000 0.211 24 L C 2.682 179.672 176.870 0.201 0.000 1.107 24 L CA 1.676 56.657 54.840 0.235 0.000 0.783 24 L CB -1.036 41.227 42.059 0.341 0.000 0.919 24 L HN 0.399 nan 8.230 nan 0.000 0.442 25 A N -0.093 122.807 122.820 0.134 0.000 1.929 25 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 25 A C 2.363 179.980 177.584 0.056 0.000 1.176 25 A CA 1.883 53.984 52.037 0.107 0.000 0.628 25 A CB -0.600 18.450 19.000 0.083 0.000 0.816 25 A HN 0.332 nan 8.150 nan 0.000 0.444 26 T N 0.518 115.085 114.554 0.021 0.000 2.588 26 T HA -0.037 4.313 4.350 -0.000 0.000 0.261 26 T C 2.312 176.971 174.700 -0.068 0.000 1.069 26 T CA 1.906 64.000 62.100 -0.011 0.000 1.172 26 T CB -0.749 68.117 68.868 -0.004 0.000 0.863 26 T HN 0.604 nan 8.240 nan 0.000 0.408 27 A N 1.655 124.374 122.820 -0.168 0.000 1.971 27 A HA -0.094 4.226 4.320 -0.000 0.000 0.222 27 A C 2.616 180.016 177.584 -0.307 0.000 1.182 27 A CA 2.352 54.193 52.037 -0.327 0.000 0.649 27 A CB -1.270 17.321 19.000 -0.683 0.000 0.818 27 A HN 0.576 nan 8.150 nan 0.000 0.458 28 A N -0.559 122.197 122.820 -0.106 0.000 1.978 28 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 28 A C 2.116 179.700 177.584 0.001 0.000 1.170 28 A CA 1.787 53.916 52.037 0.154 0.000 0.636 28 A CB -0.370 18.814 19.000 0.308 0.000 0.810 28 A HN 0.598 nan 8.150 nan 0.000 0.448 29 K N -0.435 119.949 120.400 -0.027 0.000 2.062 29 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 29 K C 1.681 178.232 176.600 -0.082 0.000 1.051 29 K CA 1.223 57.488 56.287 -0.037 0.000 0.941 29 K CB -0.353 32.139 32.500 -0.013 0.000 0.719 29 K HN 0.487 nan 8.250 nan 0.000 0.440 30 L N 1.100 122.256 121.223 -0.111 0.000 2.376 30 L HA -0.046 4.294 4.340 -0.000 0.000 0.219 30 L C 2.418 179.128 176.870 -0.268 0.000 1.133 30 L CA 0.767 55.537 54.840 -0.115 0.000 0.816 30 L CB -0.249 41.784 42.059 -0.043 0.000 0.933 30 L HN 0.106 nan 8.230 nan 0.000 0.449 31 K N 0.467 120.584 120.400 -0.471 0.000 2.228 31 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 31 K C 2.030 178.427 176.600 -0.339 0.000 1.051 31 K CA 0.891 56.688 56.287 -0.817 0.000 0.960 31 K CB 0.137 32.116 32.500 -0.868 0.000 0.743 31 K HN 0.275 nan 8.250 nan 0.000 0.458 32 A N 0.877 123.587 122.820 -0.183 0.000 1.864 32 A HA 0.024 4.344 4.320 -0.000 0.000 0.213 32 A C 0.856 178.403 177.584 -0.062 0.000 1.266 32 A CA 0.684 52.667 52.037 -0.088 0.000 0.612 32 A CB -0.141 18.830 19.000 -0.048 0.000 0.940 32 A HN 0.242 nan 8.150 nan 0.000 0.463 33 N N 1.079 119.748 118.700 -0.051 0.000 2.706 33 N HA 0.278 5.018 4.740 -0.000 0.000 0.240 33 N C -3.067 172.428 175.510 -0.024 0.000 1.039 33 N CA -1.377 51.656 53.050 -0.027 0.000 0.888 33 N CB 1.400 39.879 38.487 -0.015 0.000 1.128 33 N HN 0.215 nan 8.380 nan 0.000 0.512 34 P HA 0.102 nan 4.420 nan 0.000 0.275 34 P C -0.996 176.315 177.300 0.018 0.000 1.227 34 P CA -0.175 62.930 63.100 0.009 0.000 0.781 34 P CB 1.068 32.790 31.700 0.036 0.000 0.906 35 Q N 3.679 123.494 119.800 0.024 0.000 2.560 35 Q HA 0.203 4.543 4.340 -0.000 0.000 0.238 35 Q C -1.641 174.374 176.000 0.026 0.000 1.079 35 Q CA -1.774 54.040 55.803 0.019 0.000 0.866 35 Q CB 1.311 30.056 28.738 0.013 0.000 1.153 35 Q HN 0.446 nan 8.270 nan 0.000 0.530 36 P HA -0.115 nan 4.420 nan 0.000 0.228 36 P C 0.326 177.637 177.300 0.018 0.000 1.151 36 P CA 1.046 64.165 63.100 0.033 0.000 0.770 36 P CB 0.688 32.408 31.700 0.033 0.000 0.786 37 E N -1.506 118.694 120.200 0.001 0.000 2.562 37 E HA 0.164 4.514 4.350 -0.000 0.000 0.214 37 E C 1.479 178.053 176.600 -0.043 0.000 0.979 37 E CA -0.194 56.190 56.400 -0.027 0.000 1.002 37 E CB -0.725 28.957 29.700 -0.029 0.000 1.048 37 E HN 0.049 nan 8.360 nan 0.000 0.488 38 L N -0.032 121.180 121.223 -0.018 0.000 2.450 38 L HA 0.047 4.386 4.340 -0.000 0.000 0.224 38 L C 0.491 177.351 176.870 -0.018 0.000 1.149 38 L CA 1.204 56.035 54.840 -0.016 0.000 0.816 38 L CB 0.271 42.332 42.059 0.004 0.000 0.932 38 L HN 0.115 nan 8.230 nan 0.000 0.449 39 L N -0.150 121.058 121.223 -0.025 0.000 3.291 39 L HA 0.179 4.519 4.340 -0.000 0.000 0.307 39 L C 0.092 176.930 176.870 -0.052 0.000 1.303 39 L CA -0.417 54.411 54.840 -0.020 0.000 0.949 39 L CB 0.185 42.248 42.059 0.008 0.000 1.375 39 L HN 0.067 nan 8.230 nan 0.000 0.596 40 K N -1.288 119.029 120.400 -0.138 0.000 2.295 40 K HA 0.274 4.594 4.320 -0.000 0.000 0.270 40 K C 0.070 176.521 176.600 -0.248 0.000 1.011 40 K CA -0.119 56.025 56.287 -0.239 0.000 0.953 40 K CB 0.446 32.688 32.500 -0.430 0.000 0.956 40 K HN 0.298 nan 8.250 nan 0.000 0.477 41 H N -2.069 117.016 119.070 0.025 0.000 4.123 41 H HA -0.116 4.439 4.556 -0.000 0.000 0.146 41 H C -0.581 174.761 175.328 0.022 0.000 0.800 41 H CA 0.863 56.925 56.048 0.023 0.000 1.256 41 H CB -0.753 29.023 29.762 0.023 0.000 0.848 41 H HN 0.501 nan 8.280 nan 0.000 0.462 42 K N 2.283 122.745 120.400 0.103 0.000 2.339 42 K HA 0.385 4.705 4.320 -0.000 0.000 0.286 42 K C 0.075 176.702 176.600 0.045 0.000 1.050 42 K CA -0.117 56.207 56.287 0.063 0.000 0.956 42 K CB 1.448 33.967 32.500 0.031 0.000 0.990 42 K HN 0.036 nan 8.250 nan 0.000 0.475 43 V N 4.986 124.927 119.914 0.045 0.000 2.547 43 V HA 0.518 4.638 4.120 -0.000 0.000 0.299 43 V C 0.425 176.531 176.094 0.020 0.000 1.040 43 V CA -0.872 61.448 62.300 0.034 0.000 0.913 43 V CB 1.553 33.408 31.823 0.054 0.000 0.992 43 V HN 0.550 nan 8.190 nan 0.000 0.449 44 I N 2.589 123.158 120.570 -0.002 0.000 2.608 44 I HA 0.728 4.898 4.170 -0.000 0.000 0.295 44 I C 0.096 176.211 176.117 -0.003 0.000 1.049 44 I CA -0.844 60.446 61.300 -0.016 0.000 1.063 44 I CB 2.158 40.130 38.000 -0.047 0.000 1.248 44 I HN 0.685 nan 8.210 nan 0.000 0.424 45 A N 3.408 126.224 122.820 -0.005 0.000 2.290 45 A HA 0.574 4.894 4.320 -0.000 0.000 0.310 45 A C -0.257 177.300 177.584 -0.045 0.000 1.202 45 A CA -0.319 51.728 52.037 0.016 0.000 0.837 45 A CB 1.030 20.054 19.000 0.040 0.000 1.139 45 A HN 0.585 nan 8.150 nan 0.000 0.509 46 S N 1.535 117.217 115.700 -0.031 0.000 2.528 46 S HA 0.378 4.848 4.470 -0.000 0.000 0.303 46 S C -0.715 173.805 174.600 -0.134 0.000 1.123 46 S CA -0.476 57.705 58.200 -0.032 0.000 1.138 46 S CB -0.383 62.870 63.200 0.088 0.000 0.984 46 S HN 0.727 nan 8.310 nan 0.000 0.474 47 C N 6.051 125.163 119.300 -0.313 0.000 2.170 47 C HA 0.434 4.894 4.460 -0.000 0.000 0.339 47 C C -0.116 174.432 174.990 -0.738 0.000 1.056 47 C CA -0.927 57.651 59.018 -0.733 0.000 1.535 47 C CB -2.082 25.466 27.740 -0.321 0.000 1.785 47 C HN 0.794 nan 8.230 nan 0.000 0.440 48 F N 2.570 122.036 119.950 -0.807 0.000 2.567 48 F HA 0.277 4.804 4.527 -0.000 0.000 0.352 48 F C 1.112 176.772 175.800 -0.234 0.000 1.229 48 F CA -0.742 57.054 58.000 -0.340 0.000 1.228 48 F CB -0.311 38.565 39.000 -0.208 0.000 1.568 48 F HN 0.508 nan 8.300 nan 0.000 0.634 49 F N 0.021 119.916 119.950 -0.092 0.000 2.216 49 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 49 F C 1.497 177.289 175.800 -0.013 0.000 1.085 49 F CA 0.785 58.811 58.000 0.043 0.000 1.326 49 F CB -0.281 38.684 39.000 -0.058 0.000 1.027 49 F HN 0.265 nan 8.300 nan 0.000 0.497 50 E N 0.632 120.941 120.200 0.182 0.000 2.179 50 E HA 0.557 4.907 4.350 -0.000 0.000 0.275 50 E C -0.790 175.925 176.600 0.192 0.000 0.945 50 E CA -0.869 55.604 56.400 0.121 0.000 0.792 50 E CB 1.433 31.180 29.700 0.078 0.000 1.125 50 E HN 0.040 nan 8.360 nan 0.000 0.397 51 A N 3.202 126.105 122.820 0.137 0.000 2.404 51 A HA 0.285 4.605 4.320 -0.000 0.000 0.273 51 A C -0.050 177.604 177.584 0.117 0.000 1.144 51 A CA -0.033 52.075 52.037 0.119 0.000 0.806 51 A CB 0.510 19.545 19.000 0.060 0.000 1.080 51 A HN 0.379 nan 8.150 nan 0.000 0.509 52 S N 2.416 118.173 115.700 0.095 0.000 2.440 52 S HA 0.228 4.698 4.470 -0.000 0.000 0.142 52 S C 1.024 175.558 174.600 -0.109 0.000 1.578 52 S CA 0.115 58.360 58.200 0.075 0.000 1.260 52 S CB -0.018 63.336 63.200 0.257 0.000 1.407 52 S HN 0.732 nan 8.310 nan 0.000 0.392 53 T N 2.670 117.157 114.554 -0.112 0.000 2.649 53 T HA -0.196 4.153 4.350 -0.000 0.000 0.268 53 T C 1.859 176.497 174.700 -0.104 0.000 1.036 53 T CA 1.916 63.931 62.100 -0.141 0.000 1.157 53 T CB -0.202 68.621 68.868 -0.076 0.000 0.861 53 T HN 0.598 nan 8.240 nan 0.000 0.445 54 R N -0.375 120.108 120.500 -0.028 0.000 2.075 54 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 54 R C 2.530 178.847 176.300 0.029 0.000 1.126 54 R CA 1.657 57.761 56.100 0.008 0.000 0.963 54 R CB -0.331 29.995 30.300 0.045 0.000 0.858 54 R HN 0.297 nan 8.270 nan 0.000 0.435 55 T N -0.138 114.464 114.554 0.081 0.000 2.942 55 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 55 T C 1.641 176.456 174.700 0.191 0.000 1.062 55 T CA 0.835 63.041 62.100 0.176 0.000 1.139 55 T CB -0.057 69.016 68.868 0.343 0.000 0.883 55 T HN 0.264 nan 8.240 nan 0.000 0.468 56 R N 0.621 121.041 120.500 -0.134 0.000 2.073 56 R HA 0.024 4.364 4.340 -0.000 0.000 0.234 56 R C 2.279 178.533 176.300 -0.077 0.000 1.134 56 R CA 1.153 56.986 56.100 -0.445 0.000 0.952 56 R CB -0.372 29.326 30.300 -1.004 0.000 0.850 56 R HN 0.336 nan 8.270 nan 0.000 0.433 57 L N -0.098 121.081 121.223 -0.074 0.000 2.017 57 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 57 L C 2.692 179.586 176.870 0.039 0.000 1.073 57 L CA 1.602 56.434 54.840 -0.013 0.000 0.745 57 L CB -0.668 41.370 42.059 -0.034 0.000 0.894 57 L HN 0.328 nan 8.230 nan 0.000 0.432 58 S N -0.091 115.623 115.700 0.024 0.000 2.353 58 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 58 S C 2.032 176.668 174.600 0.060 0.000 1.035 58 S CA 1.359 59.553 58.200 -0.010 0.000 1.025 58 S CB -0.442 62.712 63.200 -0.077 0.000 0.902 58 S HN 0.310 nan 8.310 nan 0.000 0.440 59 F N 1.402 121.404 119.950 0.086 0.000 2.065 59 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 59 F C 2.721 178.569 175.800 0.079 0.000 1.112 59 F CA 1.942 60.008 58.000 0.110 0.000 1.212 59 F CB -0.207 38.919 39.000 0.210 0.000 0.975 59 F HN 0.347 nan 8.300 nan 0.000 0.476 60 E N -0.890 119.488 120.200 0.297 0.000 2.106 60 E HA -0.167 4.182 4.350 -0.000 0.000 0.192 60 E C 1.993 178.732 176.600 0.232 0.000 0.984 60 E CA 1.620 58.130 56.400 0.184 0.000 0.806 60 E CB -0.192 29.603 29.700 0.158 0.000 0.750 60 E HN 0.318 nan 8.360 nan 0.000 0.458 61 T N 0.036 114.713 114.554 0.204 0.000 2.821 61 T HA -0.111 4.238 4.350 -0.000 0.000 0.267 61 T C 2.056 176.847 174.700 0.152 0.000 1.046 61 T CA 1.047 63.254 62.100 0.178 0.000 1.139 61 T CB -0.127 68.781 68.868 0.066 0.000 0.871 61 T HN 0.017 nan 8.240 nan 0.000 0.454 62 S N 0.661 116.437 115.700 0.127 0.000 2.383 62 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 62 S C 2.026 176.696 174.600 0.117 0.000 1.026 62 S CA 0.976 59.242 58.200 0.111 0.000 0.981 62 S CB -0.270 63.002 63.200 0.119 0.000 0.818 62 S HN 0.432 nan 8.310 nan 0.000 0.472 63 M N 0.116 119.775 119.600 0.099 0.000 2.099 63 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 63 M C 1.978 178.277 176.300 -0.002 0.000 1.067 63 M CA 1.268 56.575 55.300 0.012 0.000 1.124 63 M CB -0.680 31.872 32.600 -0.080 0.000 1.353 63 M HN 0.272 nan 8.290 nan 0.000 0.410 64 H N 0.305 119.412 119.070 0.062 0.000 2.422 64 H HA -0.042 4.514 4.556 -0.000 0.000 0.298 64 H C 1.912 177.266 175.328 0.043 0.000 1.098 64 H CA 1.172 57.248 56.048 0.046 0.000 1.315 64 H CB -0.180 29.605 29.762 0.038 0.000 1.382 64 H HN 0.222 nan 8.280 nan 0.000 0.523 65 R N 0.367 120.965 120.500 0.164 0.000 2.323 65 R HA 0.071 4.411 4.340 -0.000 0.000 0.198 65 R C 1.629 177.985 176.300 0.093 0.000 0.988 65 R CA 0.186 56.358 56.100 0.119 0.000 1.041 65 R CB -0.018 30.353 30.300 0.118 0.000 0.926 65 R HN 0.348 nan 8.270 nan 0.000 0.476 66 L N -1.504 119.767 121.223 0.079 0.000 2.966 66 L HA 0.239 4.578 4.340 -0.000 0.000 0.262 66 L C 0.846 177.734 176.870 0.030 0.000 1.165 66 L CA 0.390 55.261 54.840 0.052 0.000 0.978 66 L CB 0.795 42.885 42.059 0.052 0.000 1.337 66 L HN 0.346 nan 8.230 nan 0.000 0.563 67 G N 0.124 108.949 108.800 0.041 0.000 2.195 67 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.224 67 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.224 67 G C 0.414 175.322 174.900 0.014 0.000 0.990 67 G CA -0.033 45.081 45.100 0.025 0.000 0.639 67 G HN 0.417 nan 8.290 nan 0.000 0.514 68 A N 0.211 123.025 122.820 -0.010 0.000 2.332 68 A HA 0.802 5.122 4.320 -0.000 0.000 0.258 68 A C 0.838 178.380 177.584 -0.070 0.000 1.087 68 A CA 0.969 52.987 52.037 -0.032 0.000 0.802 68 A CB 0.660 19.631 19.000 -0.048 0.000 1.042 68 A HN 0.925 nan 8.150 nan 0.000 0.489 69 S N -1.314 114.367 115.700 -0.033 0.000 2.693 69 S HA 0.643 5.113 4.470 -0.000 0.000 0.276 69 S C -0.418 174.127 174.600 -0.092 0.000 1.192 69 S CA -0.408 57.778 58.200 -0.024 0.000 0.994 69 S CB 1.116 64.337 63.200 0.035 0.000 1.012 69 S HN 0.708 nan 8.310 nan 0.000 0.550 70 V N 1.528 121.403 119.914 -0.065 0.000 2.888 70 V HA 0.708 4.828 4.120 -0.000 0.000 0.309 70 V C -0.904 175.205 176.094 0.026 0.000 1.114 70 V CA -0.809 61.458 62.300 -0.054 0.000 0.940 70 V CB 1.744 33.494 31.823 -0.122 0.000 1.021 70 V HN 0.766 nan 8.190 nan 0.000 0.426 71 V N 0.103 120.042 119.914 0.042 0.000 2.971 71 V HA 1.142 5.262 4.120 -0.000 0.000 0.309 71 V C -0.025 176.124 176.094 0.091 0.000 1.130 71 V CA 0.281 62.626 62.300 0.075 0.000 0.964 71 V CB 1.329 33.204 31.823 0.087 0.000 1.029 71 V HN 1.524 nan 8.190 nan 0.000 0.427 72 G N 1.795 110.672 108.800 0.129 0.000 2.441 72 G HA2 0.804 4.764 3.960 -0.000 0.000 0.225 72 G HA3 0.804 4.764 3.960 -0.000 0.000 0.225 72 G C -1.337 173.720 174.900 0.261 0.000 1.200 72 G CA 0.277 45.460 45.100 0.139 0.000 0.947 72 G HN 2.265 nan 8.290 nan 0.000 0.484 73 F N -2.258 117.706 119.950 0.023 0.000 3.032 73 F HA 0.749 5.276 4.527 -0.000 0.000 0.331 73 F C -1.180 174.637 175.800 0.027 0.000 1.125 73 F CA -0.987 57.008 58.000 -0.009 0.000 0.873 73 F CB 0.973 39.931 39.000 -0.069 0.000 1.374 73 F HN 0.671 nan 8.300 nan 0.000 0.452 74 S N 1.640 117.464 115.700 0.206 0.000 2.647 74 S HA 0.549 5.019 4.470 -0.000 0.000 0.300 74 S C -1.523 173.207 174.600 0.216 0.000 1.129 74 S CA -0.397 57.883 58.200 0.133 0.000 1.029 74 S CB 1.182 64.409 63.200 0.046 0.000 1.007 74 S HN 0.978 nan 8.310 nan 0.000 0.484 75 D N 1.219 121.747 120.400 0.214 0.000 10.441 75 D HA -0.131 4.509 4.640 -0.000 0.000 0.313 75 D C 0.533 176.949 176.300 0.193 0.000 2.994 75 D CA 0.309 54.419 54.000 0.184 0.000 2.691 75 D CB 0.004 40.870 40.800 0.110 0.000 1.149 75 D HN 0.496 nan 8.370 nan 0.000 0.886 76 S N 1.888 117.690 115.700 0.171 0.000 2.402 76 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 76 S C 1.845 176.470 174.600 0.041 0.000 1.021 76 S CA 1.145 59.411 58.200 0.109 0.000 0.974 76 S CB 0.097 63.392 63.200 0.159 0.000 0.800 76 S HN 0.628 nan 8.310 nan 0.000 0.484 77 A N 1.156 124.005 122.820 0.049 0.000 2.239 77 A HA 0.087 4.407 4.320 -0.000 0.000 0.209 77 A C 1.011 178.607 177.584 0.020 0.000 1.171 77 A CA 0.643 52.696 52.037 0.026 0.000 0.768 77 A CB -0.365 18.651 19.000 0.026 0.000 0.790 77 A HN 0.557 nan 8.150 nan 0.000 0.478 78 N N -1.558 117.160 118.700 0.030 0.000 2.305 78 N HA 0.138 4.877 4.740 -0.000 0.000 0.248 78 N C -0.378 175.126 175.510 -0.010 0.000 1.290 78 N CA 0.005 53.070 53.050 0.026 0.000 0.873 78 N CB 1.082 39.604 38.487 0.058 0.000 1.261 78 N HN 0.157 nan 8.380 nan 0.000 0.504 79 T N -1.650 112.860 114.554 -0.074 0.000 2.844 79 T HA 0.303 4.653 4.350 -0.000 0.000 0.274 79 T C 1.147 175.753 174.700 -0.158 0.000 0.991 79 T CA -0.460 61.502 62.100 -0.229 0.000 0.983 79 T CB 1.484 70.142 68.868 -0.350 0.000 1.310 79 T HN -0.163 nan 8.240 nan 0.000 0.596 80 S N -0.386 115.202 115.700 -0.186 0.000 2.356 80 S HA 0.293 4.762 4.470 -0.000 0.000 0.219 80 S C 0.634 175.185 174.600 -0.081 0.000 1.036 80 S CA 0.530 58.662 58.200 -0.112 0.000 0.965 80 S CB -0.095 63.041 63.200 -0.108 0.000 0.864 80 S HN 0.306 nan 8.310 nan 0.000 0.471 81 L N -1.659 119.510 121.223 -0.088 0.000 2.183 81 L HA 0.728 5.068 4.340 -0.000 0.000 0.253 81 L C 0.749 177.606 176.870 -0.023 0.000 1.048 81 L CA -0.343 54.469 54.840 -0.047 0.000 0.890 81 L CB 1.793 43.829 42.059 -0.038 0.000 1.476 81 L HN 0.441 nan 8.230 nan 0.000 0.455 82 G N -0.514 108.287 108.800 0.002 0.000 2.492 82 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.065 82 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.065 82 G C 0.146 175.056 174.900 0.016 0.000 0.956 82 G CA 0.182 45.302 45.100 0.032 0.000 1.223 82 G HN 0.483 nan 8.290 nan 0.000 0.511 83 K N 0.813 121.222 120.400 0.015 0.000 2.293 83 K HA -0.109 4.210 4.320 -0.000 0.000 0.204 83 K C 1.129 177.730 176.600 0.000 0.000 1.045 83 K CA 1.561 57.852 56.287 0.007 0.000 0.933 83 K CB -0.084 32.420 32.500 0.006 0.000 0.736 83 K HN 0.140 nan 8.250 nan 0.000 0.463 84 K N -0.083 120.316 120.400 -0.003 0.000 2.630 84 K HA 0.073 4.392 4.320 -0.000 0.000 0.204 84 K C 0.949 177.543 176.600 -0.009 0.000 1.024 84 K CA 0.758 57.041 56.287 -0.007 0.000 1.157 84 K CB 0.451 32.944 32.500 -0.010 0.000 0.899 84 K HN 0.500 nan 8.250 nan 0.000 0.501 85 G N 0.560 109.356 108.800 -0.008 0.000 3.038 85 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.197 85 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.197 85 G C -0.252 174.639 174.900 -0.015 0.000 1.925 85 G CA -0.514 44.579 45.100 -0.011 0.000 1.405 85 G HN 0.317 nan 8.290 nan 0.000 0.524 86 E N 2.072 122.263 120.200 -0.015 0.000 2.534 86 E HA 0.447 4.797 4.350 -0.000 0.000 0.264 86 E C 0.786 177.376 176.600 -0.016 0.000 0.981 86 E CA 1.080 57.468 56.400 -0.019 0.000 0.948 86 E CB 0.644 30.334 29.700 -0.018 0.000 0.934 86 E HN 0.701 nan 8.360 nan 0.000 0.459 87 T N 2.095 116.624 114.554 -0.041 0.000 2.949 87 T HA 0.280 4.630 4.350 -0.000 0.000 0.287 87 T C 0.848 175.502 174.700 -0.077 0.000 1.034 87 T CA -0.752 61.310 62.100 -0.063 0.000 1.018 87 T CB 0.806 69.614 68.868 -0.100 0.000 1.135 87 T HN 0.370 nan 8.240 nan 0.000 0.532 88 L N 2.625 123.784 121.223 -0.107 0.000 2.027 88 L HA 0.236 4.576 4.340 -0.000 0.000 0.206 88 L C 2.889 179.598 176.870 -0.269 0.000 1.074 88 L CA 2.498 57.265 54.840 -0.121 0.000 0.745 88 L CB -1.435 40.513 42.059 -0.186 0.000 0.898 88 L HN 0.935 nan 8.230 nan 0.000 0.433 89 A N -0.631 121.878 122.820 -0.518 0.000 1.958 89 A HA -0.291 4.028 4.320 -0.000 0.000 0.221 89 A C 1.944 179.097 177.584 -0.718 0.000 1.178 89 A CA 2.350 53.675 52.037 -1.188 0.000 0.642 89 A CB -0.863 17.331 19.000 -1.343 0.000 0.816 89 A HN 0.591 nan 8.150 nan 0.000 0.453 90 D N -1.313 118.874 120.400 -0.355 0.000 2.213 90 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 90 D C 2.064 178.299 176.300 -0.109 0.000 0.961 90 D CA 1.550 55.439 54.000 -0.185 0.000 0.853 90 D CB -0.649 40.081 40.800 -0.117 0.000 0.967 90 D HN 0.463 nan 8.370 nan 0.000 0.496 91 T N 1.608 116.116 114.554 -0.076 0.000 2.708 91 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 91 T C 1.992 176.678 174.700 -0.023 0.000 1.037 91 T CA 0.465 62.556 62.100 -0.016 0.000 1.146 91 T CB 0.024 68.942 68.868 0.084 0.000 0.865 91 T HN 0.029 nan 8.240 nan 0.000 0.435 92 I N 1.712 122.274 120.570 -0.012 0.000 2.179 92 I HA -0.118 4.052 4.170 -0.000 0.000 0.242 92 I C 2.725 178.830 176.117 -0.021 0.000 1.088 92 I CA 1.017 62.320 61.300 0.006 0.000 1.357 92 I CB -1.577 36.445 38.000 0.037 0.000 1.051 92 I HN 0.169 nan 8.210 nan 0.000 0.409 93 S N 0.340 116.031 115.700 -0.015 0.000 2.365 93 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 93 S C 2.219 176.783 174.600 -0.060 0.000 1.039 93 S CA 1.452 59.662 58.200 0.017 0.000 1.033 93 S CB -0.257 62.972 63.200 0.048 0.000 0.887 93 S HN 0.233 nan 8.310 nan 0.000 0.447 94 V N 1.943 121.797 119.914 -0.100 0.000 2.216 94 V HA -0.174 3.946 4.120 -0.000 0.000 0.243 94 V C 2.058 177.891 176.094 -0.434 0.000 1.044 94 V CA 1.930 64.124 62.300 -0.176 0.000 0.995 94 V CB -0.679 31.071 31.823 -0.121 0.000 0.633 94 V HN 0.461 nan 8.190 nan 0.000 0.446 95 I N 0.413 120.689 120.570 -0.488 0.000 2.229 95 I HA -0.293 3.877 4.170 -0.000 0.000 0.250 95 I C 2.097 177.899 176.117 -0.525 0.000 1.096 95 I CA 1.709 62.582 61.300 -0.711 0.000 1.358 95 I CB -0.508 37.349 38.000 -0.238 0.000 1.047 95 I HN 0.224 nan 8.210 nan 0.000 0.422 96 S N -0.139 115.403 115.700 -0.263 0.000 2.795 96 S HA -0.066 4.404 4.470 -0.000 0.000 0.236 96 S C 1.363 175.891 174.600 -0.120 0.000 0.973 96 S CA 1.288 59.405 58.200 -0.139 0.000 0.982 96 S CB -0.668 62.497 63.200 -0.058 0.000 0.786 96 S HN 0.684 nan 8.310 nan 0.000 0.538 97 T N -2.915 111.519 114.554 -0.201 0.000 3.170 97 T HA 0.353 4.703 4.350 -0.000 0.000 0.288 97 T C 0.739 175.541 174.700 0.170 0.000 0.992 97 T CA -0.502 61.578 62.100 -0.035 0.000 0.909 97 T CB -0.170 68.695 68.868 -0.005 0.000 1.133 97 T HN 0.483 nan 8.240 nan 0.000 0.530 98 Y N 0.785 121.094 120.300 0.014 0.000 2.972 98 Y HA 0.463 5.013 4.550 -0.000 0.000 0.229 98 Y C 1.385 177.292 175.900 0.011 0.000 0.980 98 Y CA -0.677 57.431 58.100 0.013 0.000 1.475 98 Y CB 0.166 38.635 38.460 0.015 0.000 1.459 98 Y HN 0.176 nan 8.280 nan 0.000 0.460 99 V N -0.275 119.768 119.914 0.215 0.000 3.214 99 V HA 0.174 4.294 4.120 -0.000 0.000 0.306 99 V C -0.043 176.078 176.094 0.045 0.000 1.078 99 V CA -0.442 61.923 62.300 0.108 0.000 1.077 99 V CB 1.145 33.023 31.823 0.092 0.000 1.121 99 V HN 0.358 nan 8.190 nan 0.000 0.468 100 D N 1.092 121.507 120.400 0.025 0.000 2.398 100 D HA 0.448 5.087 4.640 -0.000 0.000 0.210 100 D C 0.464 176.743 176.300 -0.035 0.000 1.094 100 D CA 1.011 55.011 54.000 0.000 0.000 0.839 100 D CB 1.226 42.037 40.800 0.018 0.000 0.963 100 D HN 0.916 nan 8.370 nan 0.000 0.506 101 A N 1.223 124.016 122.820 -0.045 0.000 2.500 101 A HA 0.462 4.782 4.320 -0.000 0.000 0.288 101 A C -1.037 176.494 177.584 -0.089 0.000 1.045 101 A CA -0.596 51.393 52.037 -0.081 0.000 0.830 101 A CB 0.844 19.801 19.000 -0.072 0.000 1.337 101 A HN 0.040 nan 8.150 nan 0.000 0.400 102 I N 2.601 123.106 120.570 -0.107 0.000 2.331 102 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 102 I C -0.532 175.492 176.117 -0.155 0.000 0.998 102 I CA -0.800 60.440 61.300 -0.099 0.000 1.267 102 I CB 1.719 39.683 38.000 -0.060 0.000 1.386 102 I HN 0.330 nan 8.210 nan 0.000 0.476 103 V N 7.658 127.438 119.914 -0.224 0.000 2.409 103 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 103 V C 0.080 175.950 176.094 -0.374 0.000 1.020 103 V CA -0.523 61.551 62.300 -0.377 0.000 0.848 103 V CB 1.473 32.895 31.823 -0.668 0.000 0.990 103 V HN 0.740 nan 8.190 nan 0.000 0.430 104 M N 3.877 123.282 119.600 -0.324 0.000 2.691 104 M HA 0.801 5.281 4.480 -0.000 0.000 0.293 104 M C -0.900 175.176 176.300 -0.372 0.000 1.259 104 M CA -0.960 54.162 55.300 -0.298 0.000 0.827 104 M CB 2.817 35.415 32.600 -0.003 0.000 1.753 104 M HN 0.470 nan 8.290 nan 0.000 0.465 105 R N 0.151 120.441 120.500 -0.350 0.000 2.807 105 R HA 0.603 4.943 4.340 -0.000 0.000 0.276 105 R C -1.808 174.528 176.300 0.061 0.000 0.979 105 R CA -0.452 55.505 56.100 -0.239 0.000 0.928 105 R CB 1.853 31.920 30.300 -0.390 0.000 1.191 105 R HN 0.920 nan 8.270 nan 0.000 0.471 106 H N 2.736 121.744 119.070 -0.103 0.000 3.046 106 H HA 0.225 4.781 4.556 -0.000 0.000 0.363 106 H C -2.174 173.125 175.328 -0.049 0.000 1.203 106 H CA -1.649 54.344 56.048 -0.092 0.000 1.169 106 H CB 2.966 32.592 29.762 -0.227 0.000 1.851 106 H HN 0.443 nan 8.280 nan 0.000 0.546 107 P HA -0.040 nan 4.420 nan 0.000 0.233 107 P C -0.312 177.034 177.300 0.076 0.000 1.167 107 P CA 0.772 63.862 63.100 -0.017 0.000 0.770 107 P CB 0.979 32.615 31.700 -0.106 0.000 0.837 108 Q N 0.074 120.020 119.800 0.244 0.000 2.377 108 Q HA 0.355 4.695 4.340 -0.000 0.000 0.271 108 Q C -0.682 175.349 176.000 0.053 0.000 1.077 108 Q CA -0.871 55.016 55.803 0.139 0.000 0.820 108 Q CB 1.770 30.594 28.738 0.145 0.000 1.347 108 Q HN -0.041 nan 8.270 nan 0.000 0.444 109 E N 0.091 120.297 120.200 0.010 0.000 2.290 109 E HA 0.329 4.679 4.350 -0.000 0.000 0.277 109 E C 0.656 177.223 176.600 -0.054 0.000 1.035 109 E CA 1.036 57.425 56.400 -0.017 0.000 0.873 109 E CB 0.629 30.322 29.700 -0.012 0.000 1.029 109 E HN 0.868 nan 8.360 nan 0.000 0.419 110 G N 2.291 111.046 108.800 -0.075 0.000 2.232 110 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.226 110 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.226 110 G C 1.211 176.018 174.900 -0.155 0.000 0.996 110 G CA 0.367 45.411 45.100 -0.093 0.000 0.626 110 G HN 0.655 nan 8.290 nan 0.000 0.509 111 A N 0.744 123.397 122.820 -0.279 0.000 1.917 111 A HA 0.266 4.586 4.320 -0.000 0.000 0.219 111 A C 2.854 180.259 177.584 -0.298 0.000 1.182 111 A CA 3.260 55.013 52.037 -0.473 0.000 0.633 111 A CB -0.963 17.390 19.000 -1.078 0.000 0.819 111 A HN 1.884 nan 8.150 nan 0.000 0.448 112 A N -0.308 122.385 122.820 -0.213 0.000 1.858 112 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 112 A C 2.168 179.717 177.584 -0.059 0.000 1.190 112 A CA 2.210 54.180 52.037 -0.112 0.000 0.617 112 A CB -0.518 18.440 19.000 -0.070 0.000 0.827 112 A HN 0.468 nan 8.150 nan 0.000 0.443 113 R N -0.074 120.389 120.500 -0.062 0.000 2.117 113 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 113 R C 1.933 178.211 176.300 -0.037 0.000 1.143 113 R CA 2.014 58.085 56.100 -0.048 0.000 0.968 113 R CB -0.817 29.451 30.300 -0.053 0.000 0.863 113 R HN 0.586 nan 8.270 nan 0.000 0.444 114 L N -1.016 120.189 121.223 -0.030 0.000 2.127 114 L HA 0.182 4.522 4.340 -0.000 0.000 0.203 114 L C 2.078 179.028 176.870 0.132 0.000 1.080 114 L CA 1.439 56.302 54.840 0.039 0.000 0.768 114 L CB -0.461 41.615 42.059 0.028 0.000 0.924 114 L HN 0.228 nan 8.230 nan 0.000 0.444 115 A N -0.037 122.822 122.820 0.066 0.000 1.978 115 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 115 A C 2.300 179.975 177.584 0.151 0.000 1.170 115 A CA 2.118 54.226 52.037 0.117 0.000 0.636 115 A CB -1.332 17.676 19.000 0.015 0.000 0.810 115 A HN 0.650 nan 8.150 nan 0.000 0.448 116 T N -0.547 114.083 114.554 0.126 0.000 2.977 116 T HA -0.118 4.231 4.350 -0.000 0.000 0.271 116 T C 0.889 175.632 174.700 0.072 0.000 1.105 116 T CA 1.287 63.515 62.100 0.212 0.000 1.116 116 T CB -0.509 68.404 68.868 0.075 0.000 0.878 116 T HN 0.793 nan 8.240 nan 0.000 0.509 117 E N -0.601 119.579 120.200 -0.034 0.000 2.511 117 E HA 0.454 4.804 4.350 -0.000 0.000 0.214 117 E C -0.135 176.159 176.600 -0.509 0.000 1.062 117 E CA -0.512 55.750 56.400 -0.229 0.000 1.213 117 E CB -0.133 29.396 29.700 -0.285 0.000 1.214 117 E HN 0.559 nan 8.360 nan 0.000 0.441 118 F N -0.309 119.643 119.950 0.002 0.000 2.706 118 F HA -0.032 4.495 4.527 -0.000 0.000 0.370 118 F C 2.005 177.798 175.800 -0.012 0.000 0.828 118 F CA 0.272 58.265 58.000 -0.011 0.000 1.028 118 F CB 0.480 39.467 39.000 -0.022 0.000 0.981 118 F HN 0.138 nan 8.300 nan 0.000 0.617 119 S N 0.367 116.168 115.700 0.168 0.000 2.528 119 S HA 0.245 4.715 4.470 -0.000 0.000 0.244 119 S C 1.523 176.142 174.600 0.032 0.000 0.982 119 S CA 0.940 59.184 58.200 0.073 0.000 0.953 119 S CB -0.930 62.288 63.200 0.030 0.000 0.754 119 S HN 0.789 nan 8.310 nan 0.000 0.529 120 G N 3.193 112.015 108.800 0.038 0.000 2.527 120 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.268 120 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.268 120 G C 0.140 175.046 174.900 0.011 0.000 1.175 120 G CA 0.054 45.162 45.100 0.013 0.000 0.962 120 G HN 0.781 nan 8.290 nan 0.000 0.560 121 N N 0.584 119.277 118.700 -0.010 0.000 2.346 121 N HA 0.209 4.949 4.740 -0.000 0.000 0.225 121 N C 0.242 175.702 175.510 -0.084 0.000 1.144 121 N CA 0.595 53.629 53.050 -0.027 0.000 0.837 121 N CB 0.685 39.160 38.487 -0.021 0.000 1.069 121 N HN 0.544 nan 8.380 nan 0.000 0.487 122 V N 2.603 122.448 119.914 -0.115 0.000 2.394 122 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 122 V C -2.038 173.827 176.094 -0.381 0.000 1.031 122 V CA -1.702 60.495 62.300 -0.172 0.000 0.881 122 V CB 1.785 33.539 31.823 -0.114 0.000 0.982 122 V HN 0.136 nan 8.190 nan 0.000 0.451 123 P HA 0.230 nan 4.420 nan 0.000 0.275 123 P C -0.944 176.094 177.300 -0.437 0.000 1.227 123 P CA -0.123 62.592 63.100 -0.643 0.000 0.781 123 P CB 1.364 32.870 31.700 -0.323 0.000 0.906 124 V N 4.241 123.910 119.914 -0.408 0.000 2.325 124 V HA 0.160 4.280 4.120 -0.000 0.000 0.280 124 V C 0.133 176.206 176.094 -0.034 0.000 1.016 124 V CA -0.729 61.490 62.300 -0.135 0.000 0.818 124 V CB 0.981 32.785 31.823 -0.033 0.000 1.019 124 V HN 0.315 nan 8.190 nan 0.000 0.434 125 L N 4.030 125.211 121.223 -0.070 0.000 2.319 125 L HA 0.379 4.719 4.340 -0.000 0.000 0.280 125 L C 0.606 177.446 176.870 -0.051 0.000 1.099 125 L CA 0.260 55.083 54.840 -0.028 0.000 0.828 125 L CB 0.171 42.203 42.059 -0.046 0.000 1.150 125 L HN 0.513 nan 8.230 nan 0.000 0.442 126 N N 2.102 120.824 118.700 0.036 0.000 2.439 126 N HA 0.298 5.038 4.740 -0.000 0.000 0.243 126 N C 0.607 176.181 175.510 0.107 0.000 1.088 126 N CA 0.149 53.215 53.050 0.026 0.000 0.940 126 N CB 1.429 39.941 38.487 0.043 0.000 1.180 126 N HN 0.708 nan 8.380 nan 0.000 0.505 127 A N 2.204 125.038 122.820 0.024 0.000 2.072 127 A HA 0.402 4.722 4.320 -0.000 0.000 0.216 127 A C 0.902 178.380 177.584 -0.177 0.000 1.156 127 A CA 0.929 53.047 52.037 0.135 0.000 0.701 127 A CB -0.207 18.767 19.000 -0.044 0.000 0.816 127 A HN 0.679 nan 8.150 nan 0.000 0.458 128 G N -0.499 108.197 108.800 -0.172 0.000 2.411 128 G HA2 0.458 4.418 3.960 -0.000 0.000 0.295 128 G HA3 0.458 4.418 3.960 -0.000 0.000 0.295 128 G C -2.260 172.597 174.900 -0.072 0.000 1.542 128 G CA 0.094 45.070 45.100 -0.206 0.000 0.814 128 G HN 0.434 nan 8.290 nan 0.000 0.557 129 D N -0.411 119.974 120.400 -0.026 0.000 3.250 129 D HA 0.550 5.190 4.640 -0.000 0.000 0.252 129 D C 0.871 177.186 176.300 0.024 0.000 1.342 129 D CA 0.781 54.781 54.000 0.000 0.000 0.807 129 D CB 0.190 40.969 40.800 -0.035 0.000 1.449 129 D HN 1.978 nan 8.370 nan 0.000 0.610 130 G N 1.349 110.172 108.800 0.039 0.000 2.601 130 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 130 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 130 G C 1.117 176.050 174.900 0.055 0.000 1.289 130 G CA 0.594 45.720 45.100 0.043 0.000 0.920 130 G HN 1.143 nan 8.290 nan 0.000 0.571 131 S N 0.364 116.098 115.700 0.057 0.000 2.537 131 S HA -0.097 4.373 4.470 -0.000 0.000 0.240 131 S C 1.602 176.261 174.600 0.098 0.000 0.981 131 S CA 1.631 59.884 58.200 0.088 0.000 0.948 131 S CB -0.202 63.047 63.200 0.081 0.000 0.759 131 S HN 0.932 nan 8.310 nan 0.000 0.531 132 N N 1.702 120.441 118.700 0.065 0.000 2.075 132 N HA 0.014 4.754 4.740 -0.000 0.000 0.182 132 N C 0.634 176.201 175.510 0.096 0.000 1.092 132 N CA 0.907 53.992 53.050 0.058 0.000 0.957 132 N CB -0.180 38.320 38.487 0.021 0.000 1.071 132 N HN 0.365 nan 8.380 nan 0.000 0.456 133 Q N -1.161 118.691 119.800 0.086 0.000 2.293 133 Q HA 0.226 4.565 4.340 -0.000 0.000 0.216 133 Q C -0.748 175.368 176.000 0.194 0.000 1.003 133 Q CA -0.337 55.543 55.803 0.127 0.000 0.995 133 Q CB 1.158 29.954 28.738 0.097 0.000 1.172 133 Q HN 0.622 nan 8.270 nan 0.000 0.518 134 H N -0.286 118.831 119.070 0.078 0.000 3.287 134 H HA 0.185 4.740 4.556 -0.000 0.000 0.279 134 H C -2.399 172.987 175.328 0.096 0.000 1.357 134 H CA -1.361 54.742 56.048 0.092 0.000 1.444 134 H CB 0.235 30.052 29.762 0.091 0.000 2.345 134 H HN 0.234 nan 8.280 nan 0.000 0.651 135 P HA -0.219 nan 4.420 nan 0.000 0.211 135 P C 1.835 179.228 177.300 0.155 0.000 1.181 135 P CA 3.362 66.570 63.100 0.180 0.000 0.929 135 P CB 0.019 31.819 31.700 0.165 0.000 0.789 136 T N -2.165 112.512 114.554 0.205 0.000 2.649 136 T HA -0.343 4.007 4.350 -0.000 0.000 0.268 136 T C 1.938 176.643 174.700 0.008 0.000 1.036 136 T CA 2.062 64.223 62.100 0.102 0.000 1.157 136 T CB -1.360 67.522 68.868 0.022 0.000 0.861 136 T HN 0.063 nan 8.240 nan 0.000 0.445 137 Q N 1.303 121.049 119.800 -0.091 0.000 2.062 137 Q HA -0.137 4.203 4.340 -0.000 0.000 0.209 137 Q C 2.444 178.402 176.000 -0.069 0.000 0.996 137 Q CA 2.827 58.500 55.803 -0.217 0.000 0.859 137 Q CB -1.257 27.044 28.738 -0.730 0.000 0.920 137 Q HN 0.621 nan 8.270 nan 0.000 0.415 138 T N 0.979 115.500 114.554 -0.056 0.000 2.674 138 T HA -0.097 4.252 4.350 -0.000 0.000 0.265 138 T C 1.511 176.253 174.700 0.070 0.000 1.039 138 T CA 1.055 63.163 62.100 0.014 0.000 1.150 138 T CB -0.412 68.464 68.868 0.013 0.000 0.864 138 T HN 0.195 nan 8.240 nan 0.000 0.427 139 L N 1.453 122.725 121.223 0.082 0.000 2.089 139 L HA -0.070 4.270 4.340 -0.000 0.000 0.213 139 L C 2.128 179.089 176.870 0.152 0.000 1.079 139 L CA 1.557 56.467 54.840 0.116 0.000 0.758 139 L CB -1.341 40.781 42.059 0.105 0.000 0.891 139 L HN 0.348 nan 8.230 nan 0.000 0.433 140 L N -0.980 120.319 121.223 0.127 0.000 1.973 140 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 140 L C 2.211 179.216 176.870 0.225 0.000 1.073 140 L CA 1.795 56.743 54.840 0.181 0.000 0.746 140 L CB -0.639 41.480 42.059 0.100 0.000 0.891 140 L HN 0.207 nan 8.230 nan 0.000 0.433 141 D N 0.329 120.832 120.400 0.172 0.000 2.170 141 D HA -0.273 4.367 4.640 -0.000 0.000 0.193 141 D C 2.304 178.693 176.300 0.148 0.000 1.004 141 D CA 2.001 56.117 54.000 0.194 0.000 0.860 141 D CB -0.374 40.556 40.800 0.217 0.000 0.931 141 D HN 0.419 nan 8.370 nan 0.000 0.448 142 L N -0.348 120.947 121.223 0.122 0.000 1.976 142 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 142 L C 2.489 179.415 176.870 0.094 0.000 1.071 142 L CA 1.009 55.889 54.840 0.067 0.000 0.746 142 L CB -0.666 41.439 42.059 0.077 0.000 0.890 142 L HN -0.032 nan 8.230 nan 0.000 0.432 143 F N 0.316 120.306 119.950 0.066 0.000 2.287 143 F HA -0.292 4.235 4.527 -0.000 0.000 0.301 143 F C 2.512 178.371 175.800 0.100 0.000 1.069 143 F CA 1.849 59.900 58.000 0.084 0.000 1.372 143 F CB -0.130 38.937 39.000 0.112 0.000 1.056 143 F HN -0.017 nan 8.300 nan 0.000 0.523 144 T N -0.116 114.447 114.554 0.015 0.000 3.054 144 T HA 0.054 4.404 4.350 -0.000 0.000 0.259 144 T C 1.893 176.538 174.700 -0.091 0.000 1.092 144 T CA 1.165 63.255 62.100 -0.016 0.000 1.121 144 T CB -0.213 68.768 68.868 0.188 0.000 0.912 144 T HN 0.323 nan 8.240 nan 0.000 0.489 145 I N 0.564 121.087 120.570 -0.078 0.000 2.584 145 I HA -0.018 4.152 4.170 -0.000 0.000 0.255 145 I C 2.682 178.694 176.117 -0.174 0.000 1.145 145 I CA 0.710 61.943 61.300 -0.112 0.000 1.462 145 I CB -0.378 37.571 38.000 -0.084 0.000 1.102 145 I HN 0.275 nan 8.210 nan 0.000 0.433 146 Q N 1.584 121.266 119.800 -0.197 0.000 2.079 146 Q HA -0.244 4.096 4.340 -0.000 0.000 0.200 146 Q C 2.014 177.864 176.000 -0.250 0.000 0.974 146 Q CA 1.716 57.398 55.803 -0.202 0.000 0.840 146 Q CB 0.106 28.752 28.738 -0.154 0.000 0.898 146 Q HN 0.536 nan 8.270 nan 0.000 0.430 147 E N -0.547 119.425 120.200 -0.380 0.000 2.015 147 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 147 E C 1.995 178.450 176.600 -0.242 0.000 0.991 147 E CA 1.907 58.103 56.400 -0.340 0.000 0.802 147 E CB 0.057 29.490 29.700 -0.445 0.000 0.759 147 E HN 0.564 nan 8.360 nan 0.000 0.447 148 T N 0.068 114.448 114.554 -0.290 0.000 2.635 148 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 148 T C 1.783 176.307 174.700 -0.292 0.000 1.040 148 T CA 1.269 63.125 62.100 -0.406 0.000 1.156 148 T CB -0.287 68.269 68.868 -0.520 0.000 0.863 148 T HN 0.094 nan 8.240 nan 0.000 0.430 149 Q N 0.817 120.482 119.800 -0.224 0.000 2.250 149 Q HA 0.278 4.618 4.340 -0.000 0.000 0.200 149 Q C 2.228 178.152 176.000 -0.126 0.000 0.941 149 Q CA 1.017 56.722 55.803 -0.163 0.000 0.872 149 Q CB -0.262 28.389 28.738 -0.145 0.000 0.965 149 Q HN 0.823 nan 8.270 nan 0.000 0.480 150 G N 2.015 110.738 108.800 -0.128 0.000 2.175 150 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.244 150 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.244 150 G C 0.208 175.067 174.900 -0.069 0.000 0.982 150 G CA 0.368 45.414 45.100 -0.090 0.000 0.641 150 G HN 0.438 nan 8.290 nan 0.000 0.527 151 R N -1.357 119.089 120.500 -0.090 0.000 2.680 151 R HA 0.774 5.114 4.340 -0.000 0.000 0.269 151 R C -0.148 176.067 176.300 -0.141 0.000 1.026 151 R CA -1.060 54.993 56.100 -0.077 0.000 0.889 151 R CB 0.503 30.770 30.300 -0.055 0.000 1.241 151 R HN 0.137 nan 8.270 nan 0.000 0.463 152 L N 0.391 121.520 121.223 -0.157 0.000 2.858 152 L HA 0.264 4.604 4.340 -0.000 0.000 0.251 152 L C -0.792 175.869 176.870 -0.348 0.000 1.149 152 L CA -0.062 54.519 54.840 -0.432 0.000 0.955 152 L CB 0.432 41.975 42.059 -0.860 0.000 1.289 152 L HN 0.734 nan 8.230 nan 0.000 0.542 153 D N -1.568 118.810 120.400 -0.037 0.000 2.252 153 D HA 0.333 4.973 4.640 -0.000 0.000 0.245 153 D C -0.510 175.762 176.300 -0.047 0.000 1.009 153 D CA -0.679 53.355 54.000 0.058 0.000 0.870 153 D CB 0.586 41.488 40.800 0.170 0.000 1.251 153 D HN -0.047 nan 8.370 nan 0.000 0.460 154 N N -0.404 118.248 118.700 -0.079 0.000 2.688 154 N HA -0.132 4.608 4.740 -0.000 0.000 0.261 154 N C -1.353 174.018 175.510 -0.232 0.000 1.116 154 N CA 0.231 53.194 53.050 -0.144 0.000 0.689 154 N CB -0.970 37.467 38.487 -0.083 0.000 0.882 154 N HN 0.415 nan 8.380 nan 0.000 0.554 155 L N -0.048 120.973 121.223 -0.337 0.000 2.283 155 L HA 0.524 4.864 4.340 -0.000 0.000 0.259 155 L C 0.047 176.586 176.870 -0.552 0.000 1.027 155 L CA -0.833 53.787 54.840 -0.367 0.000 0.828 155 L CB 1.584 43.479 42.059 -0.274 0.000 1.380 155 L HN 0.299 nan 8.230 nan 0.000 0.425 156 H N 0.077 119.074 119.070 -0.121 0.000 2.360 156 H HA 0.336 4.892 4.556 -0.000 0.000 0.233 156 H C -0.966 174.325 175.328 -0.061 0.000 1.473 156 H CA -0.373 55.652 56.048 -0.039 0.000 1.352 156 H CB 0.741 30.502 29.762 -0.002 0.000 1.493 156 H HN 0.067 nan 8.280 nan 0.000 0.533 157 V N 1.823 121.667 119.914 -0.116 0.000 2.432 157 V HA 0.507 4.627 4.120 -0.000 0.000 0.271 157 V C 0.484 176.623 176.094 0.076 0.000 1.046 157 V CA -0.507 61.751 62.300 -0.070 0.000 0.945 157 V CB 0.735 32.442 31.823 -0.194 0.000 0.992 157 V HN 0.685 nan 8.190 nan 0.000 0.471 158 A N 6.681 129.583 122.820 0.137 0.000 2.331 158 A HA 0.899 5.219 4.320 -0.000 0.000 0.320 158 A C -0.537 177.190 177.584 0.239 0.000 1.138 158 A CA -0.680 51.469 52.037 0.187 0.000 0.790 158 A CB 1.148 20.197 19.000 0.081 0.000 1.206 158 A HN 0.793 nan 8.150 nan 0.000 0.470 159 M N 1.775 121.575 119.600 0.333 0.000 2.472 159 M HA 0.630 5.110 4.480 -0.000 0.000 0.331 159 M C -1.183 175.284 176.300 0.279 0.000 1.170 159 M CA -0.617 54.892 55.300 0.348 0.000 1.009 159 M CB 2.227 35.077 32.600 0.417 0.000 1.672 159 M HN 0.395 nan 8.290 nan 0.000 0.453 160 V N 1.488 121.514 119.914 0.187 0.000 2.752 160 V HA 0.876 4.996 4.120 -0.000 0.000 0.302 160 V C 0.065 176.166 176.094 0.013 0.000 1.133 160 V CA -0.182 62.176 62.300 0.098 0.000 0.919 160 V CB 0.952 32.867 31.823 0.154 0.000 1.026 160 V HN 1.148 nan 8.190 nan 0.000 0.429 161 G N 4.260 112.982 108.800 -0.130 0.000 1.954 161 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.169 161 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.169 161 G C -0.974 173.833 174.900 -0.155 0.000 1.013 161 G CA 0.160 45.186 45.100 -0.124 0.000 1.258 161 G HN 0.839 nan 8.290 nan 0.000 0.442 162 D N 1.974 122.329 120.400 -0.075 0.000 2.485 162 D HA 0.508 5.147 4.640 -0.000 0.000 0.221 162 D C 1.678 177.904 176.300 -0.124 0.000 1.112 162 D CA -0.545 53.411 54.000 -0.075 0.000 0.911 162 D CB 0.285 41.100 40.800 0.025 0.000 1.019 162 D HN 0.186 nan 8.370 nan 0.000 0.516 163 L N 3.030 124.141 121.223 -0.187 0.000 2.131 163 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 163 L C 2.141 178.914 176.870 -0.163 0.000 1.087 163 L CA 0.864 55.563 54.840 -0.235 0.000 0.767 163 L CB -0.541 41.309 42.059 -0.347 0.000 0.917 163 L HN 0.483 nan 8.230 nan 0.000 0.441 164 K N 0.280 120.541 120.400 -0.232 0.000 1.970 164 K HA -0.243 4.077 4.320 -0.000 0.000 0.225 164 K C 2.056 178.535 176.600 -0.202 0.000 1.045 164 K CA 2.094 58.169 56.287 -0.353 0.000 1.002 164 K CB -0.296 31.789 32.500 -0.691 0.000 0.743 164 K HN 0.056 nan 8.250 nan 0.000 0.445 165 Y N 0.443 120.814 120.300 0.118 0.000 2.616 165 Y HA 0.137 4.687 4.550 -0.000 0.000 0.296 165 Y C 1.193 177.177 175.900 0.139 0.000 1.154 165 Y CA 0.353 58.550 58.100 0.161 0.000 1.325 165 Y CB -0.750 37.760 38.460 0.083 0.000 1.007 165 Y HN 0.217 nan 8.280 nan 0.000 0.542 166 G N 1.668 110.478 108.800 0.018 0.000 2.444 166 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.289 166 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.289 166 G C 1.329 175.915 174.900 -0.523 0.000 0.814 166 G CA 0.088 45.039 45.100 -0.248 0.000 1.820 166 G HN 0.512 nan 8.290 nan 0.000 0.453 167 R N 1.086 121.521 120.500 -0.109 0.000 2.139 167 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 167 R C 2.346 178.620 176.300 -0.043 0.000 1.145 167 R CA 2.443 58.551 56.100 0.014 0.000 0.976 167 R CB -0.407 29.973 30.300 0.134 0.000 0.866 167 R HN 0.477 nan 8.270 nan 0.000 0.449 168 T N -1.645 112.863 114.554 -0.077 0.000 2.978 168 T HA -0.007 4.343 4.350 -0.000 0.000 0.262 168 T C 1.945 176.539 174.700 -0.176 0.000 1.063 168 T CA 0.648 62.712 62.100 -0.061 0.000 1.140 168 T CB -0.400 68.490 68.868 0.036 0.000 0.886 168 T HN 0.216 nan 8.240 nan 0.000 0.470 169 V N 1.042 120.785 119.914 -0.285 0.000 2.270 169 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 169 V C 2.334 178.285 176.094 -0.239 0.000 1.043 169 V CA 1.744 63.849 62.300 -0.326 0.000 1.014 169 V CB -1.683 29.951 31.823 -0.314 0.000 0.645 169 V HN 0.588 nan 8.190 nan 0.000 0.447 170 H N 0.306 119.308 119.070 -0.113 0.000 2.460 170 H HA -0.108 4.448 4.556 -0.000 0.000 0.297 170 H C 2.643 177.945 175.328 -0.042 0.000 1.103 170 H CA 1.442 57.433 56.048 -0.096 0.000 1.292 170 H CB -0.136 29.642 29.762 0.027 0.000 1.376 170 H HN 0.536 nan 8.280 nan 0.000 0.531 171 S N 0.306 116.036 115.700 0.049 0.000 2.362 171 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 171 S C 2.057 176.652 174.600 -0.008 0.000 1.032 171 S CA 0.624 58.849 58.200 0.042 0.000 0.973 171 S CB -0.205 63.022 63.200 0.044 0.000 0.849 171 S HN 0.335 nan 8.310 nan 0.000 0.465 172 L N 1.442 122.611 121.223 -0.090 0.000 2.046 172 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 172 L C 2.266 179.107 176.870 -0.048 0.000 1.077 172 L CA 2.129 56.902 54.840 -0.113 0.000 0.747 172 L CB -1.040 40.824 42.059 -0.325 0.000 0.896 172 L HN 0.261 nan 8.230 nan 0.000 0.432 173 T N -0.580 113.919 114.554 -0.091 0.000 2.788 173 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 173 T C 1.825 176.461 174.700 -0.105 0.000 1.044 173 T CA 1.694 63.700 62.100 -0.155 0.000 1.139 173 T CB -0.190 68.513 68.868 -0.275 0.000 0.867 173 T HN 0.514 nan 8.240 nan 0.000 0.454 174 Q N 0.416 120.195 119.800 -0.035 0.000 2.123 174 Q HA 0.081 4.421 4.340 -0.000 0.000 0.199 174 Q C 2.768 178.816 176.000 0.081 0.000 0.966 174 Q CA 1.215 57.026 55.803 0.014 0.000 0.845 174 Q CB -0.244 28.517 28.738 0.040 0.000 0.907 174 Q HN 0.558 nan 8.270 nan 0.000 0.439 175 A N 1.083 123.964 122.820 0.101 0.000 1.898 175 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 175 A C 2.104 179.861 177.584 0.287 0.000 1.181 175 A CA 0.848 52.992 52.037 0.179 0.000 0.620 175 A CB -0.603 18.489 19.000 0.152 0.000 0.819 175 A HN 0.243 nan 8.150 nan 0.000 0.442 176 L N -0.644 120.707 121.223 0.213 0.000 2.083 176 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 176 L C 2.902 180.002 176.870 0.383 0.000 1.083 176 L CA 1.002 55.993 54.840 0.252 0.000 0.752 176 L CB -0.442 41.808 42.059 0.319 0.000 0.899 176 L HN 0.426 nan 8.230 nan 0.000 0.433 177 A N -0.543 122.459 122.820 0.303 0.000 2.216 177 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 177 A C 2.157 179.865 177.584 0.207 0.000 1.160 177 A CA 1.143 53.326 52.037 0.243 0.000 0.725 177 A CB -0.347 18.715 19.000 0.103 0.000 0.784 177 A HN 0.316 nan 8.150 nan 0.000 0.472 178 K N -1.549 119.003 120.400 0.254 0.000 2.418 178 K HA 0.163 4.483 4.320 -0.000 0.000 0.195 178 K C -0.591 176.022 176.600 0.021 0.000 1.035 178 K CA 0.197 56.547 56.287 0.104 0.000 1.003 178 K CB 0.041 32.572 32.500 0.052 0.000 0.793 178 K HN 0.530 nan 8.250 nan 0.000 0.494 179 F N 0.937 120.922 119.950 0.059 0.000 2.497 179 F HA 0.194 4.721 4.527 -0.000 0.000 0.331 179 F C 0.411 176.233 175.800 0.037 0.000 1.060 179 F CA -1.343 56.682 58.000 0.041 0.000 0.989 179 F CB 1.050 40.069 39.000 0.032 0.000 1.245 179 F HN -0.087 nan 8.300 nan 0.000 0.486 180 D N -0.190 120.338 120.400 0.214 0.000 2.268 180 D HA 0.448 5.088 4.640 -0.000 0.000 0.249 180 D C 0.919 177.253 176.300 0.057 0.000 1.008 180 D CA -0.028 54.039 54.000 0.112 0.000 0.939 180 D CB 1.496 42.336 40.800 0.066 0.000 1.170 180 D HN 0.736 nan 8.370 nan 0.000 0.468 181 G N 1.149 109.962 108.800 0.021 0.000 2.363 181 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.238 181 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.238 181 G C 0.377 175.204 174.900 -0.121 0.000 1.062 181 G CA -0.112 44.964 45.100 -0.040 0.000 0.629 181 G HN 0.580 nan 8.290 nan 0.000 0.514 182 N N 1.245 119.858 118.700 -0.145 0.000 2.283 182 N HA 0.273 5.013 4.740 -0.000 0.000 0.236 182 N C 0.498 175.790 175.510 -0.364 0.000 1.252 182 N CA 0.732 53.572 53.050 -0.352 0.000 0.856 182 N CB 0.224 38.442 38.487 -0.449 0.000 1.099 182 N HN 0.601 nan 8.380 nan 0.000 0.444 183 R N 0.571 120.731 120.500 -0.566 0.000 2.744 183 R HA 0.475 4.815 4.340 -0.000 0.000 0.279 183 R C -1.072 174.849 176.300 -0.632 0.000 0.977 183 R CA -0.633 55.234 56.100 -0.389 0.000 0.906 183 R CB 1.314 31.462 30.300 -0.253 0.000 1.197 183 R HN 0.394 nan 8.270 nan 0.000 0.463 184 F N 1.898 121.671 119.950 -0.295 0.000 2.477 184 F HA 0.390 4.917 4.527 -0.000 0.000 0.335 184 F C -0.591 174.803 175.800 -0.678 0.000 1.130 184 F CA -0.778 56.952 58.000 -0.450 0.000 0.948 184 F CB 1.181 39.808 39.000 -0.621 0.000 1.154 184 F HN 0.324 nan 8.300 nan 0.000 0.439 185 Y N 2.917 123.052 120.300 -0.274 0.000 2.320 185 Y HA 0.513 5.063 4.550 -0.000 0.000 0.334 185 Y C -0.652 175.156 175.900 -0.155 0.000 1.055 185 Y CA -0.824 57.151 58.100 -0.208 0.000 1.143 185 Y CB 0.787 39.097 38.460 -0.249 0.000 1.193 185 Y HN 0.321 nan 8.280 nan 0.000 0.477 186 F N 4.188 124.331 119.950 0.322 0.000 2.427 186 F HA 0.522 5.049 4.527 -0.000 0.000 0.348 186 F C -0.383 175.546 175.800 0.215 0.000 1.125 186 F CA -1.761 56.366 58.000 0.213 0.000 0.989 186 F CB 0.999 40.086 39.000 0.145 0.000 1.165 186 F HN 0.281 nan 8.300 nan 0.000 0.442 187 I N 3.748 124.530 120.570 0.354 0.000 2.623 187 I HA 0.638 4.808 4.170 -0.000 0.000 0.275 187 I C -0.368 175.705 176.117 -0.073 0.000 1.108 187 I CA -0.285 61.172 61.300 0.261 0.000 1.120 187 I CB 0.771 38.982 38.000 0.351 0.000 1.249 187 I HN 0.606 nan 8.210 nan 0.000 0.500 188 A N 6.662 129.346 122.820 -0.226 0.000 2.532 188 A HA 0.958 5.277 4.320 -0.000 0.000 0.290 188 A C -2.816 174.493 177.584 -0.459 0.000 1.143 188 A CA -1.472 50.214 52.037 -0.586 0.000 0.728 188 A CB 1.518 20.323 19.000 -0.325 0.000 1.317 188 A HN 0.297 nan 8.150 nan 0.000 0.414 189 P HA 0.127 nan 4.420 nan 0.000 0.269 189 P C -0.460 176.807 177.300 -0.055 0.000 1.215 189 P CA 0.283 63.318 63.100 -0.107 0.000 0.780 189 P CB 0.573 32.235 31.700 -0.064 0.000 0.898 190 D N 1.093 121.504 120.400 0.018 0.000 2.221 190 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 190 D C 1.950 178.240 176.300 -0.016 0.000 0.982 190 D CA 1.924 55.930 54.000 0.010 0.000 0.857 190 D CB -0.139 40.682 40.800 0.036 0.000 0.934 190 D HN 0.427 nan 8.370 nan 0.000 0.475 191 A N -0.101 122.713 122.820 -0.010 0.000 1.911 191 A HA 0.108 4.428 4.320 -0.000 0.000 0.212 191 A C 1.449 178.994 177.584 -0.066 0.000 1.189 191 A CA 0.255 52.285 52.037 -0.013 0.000 0.639 191 A CB -0.124 18.894 19.000 0.031 0.000 0.839 191 A HN 0.166 nan 8.150 nan 0.000 0.449 192 L N 1.497 122.670 121.223 -0.084 0.000 2.873 192 L HA 0.291 4.631 4.340 -0.000 0.000 0.236 192 L C 0.583 177.329 176.870 -0.208 0.000 1.375 192 L CA -0.658 54.093 54.840 -0.150 0.000 1.239 192 L CB -0.367 41.634 42.059 -0.096 0.000 1.603 192 L HN 0.380 nan 8.230 nan 0.000 0.430 193 A N 1.272 123.969 122.820 -0.204 0.000 2.388 193 A HA 0.322 4.642 4.320 -0.000 0.000 0.257 193 A C 0.160 177.567 177.584 -0.296 0.000 1.095 193 A CA -0.560 51.347 52.037 -0.217 0.000 0.791 193 A CB 0.425 19.333 19.000 -0.155 0.000 1.029 193 A HN 0.456 nan 8.150 nan 0.000 0.489 194 M N 3.948 123.319 119.600 -0.383 0.000 2.284 194 M HA 0.274 4.754 4.480 -0.000 0.000 0.351 194 M C -2.328 173.700 176.300 -0.455 0.000 1.443 194 M CA -1.282 53.704 55.300 -0.523 0.000 1.031 194 M CB -0.282 31.760 32.600 -0.930 0.000 1.893 194 M HN 0.321 nan 8.290 nan 0.000 0.456 195 P HA 0.062 nan 4.420 nan 0.000 0.269 195 P C -0.295 176.731 177.300 -0.456 0.000 1.215 195 P CA -0.160 62.698 63.100 -0.402 0.000 0.780 195 P CB 0.533 31.980 31.700 -0.423 0.000 0.898 196 Q N 1.998 121.652 119.800 -0.243 0.000 2.084 196 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 196 Q C 1.836 177.733 176.000 -0.173 0.000 0.978 196 Q CA 1.979 57.675 55.803 -0.179 0.000 0.844 196 Q CB -1.237 27.464 28.738 -0.062 0.000 0.898 196 Q HN 0.604 nan 8.270 nan 0.000 0.426 197 Y N -0.660 119.535 120.300 -0.175 0.000 2.014 197 Y HA -0.287 4.263 4.550 -0.000 0.000 0.272 197 Y C 1.857 177.654 175.900 -0.173 0.000 1.164 197 Y CA 1.407 59.414 58.100 -0.155 0.000 1.114 197 Y CB -1.225 37.143 38.460 -0.153 0.000 0.961 197 Y HN 0.024 nan 8.280 nan 0.000 0.489 198 I N 0.798 120.960 120.570 -0.681 0.000 2.113 198 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 198 I C 2.655 178.524 176.117 -0.413 0.000 1.064 198 I CA 1.760 62.731 61.300 -0.548 0.000 1.320 198 I CB -1.464 36.083 38.000 -0.754 0.000 1.028 198 I HN 0.434 nan 8.210 nan 0.000 0.406 199 L N 0.341 121.267 121.223 -0.496 0.000 1.941 199 L HA -0.310 4.030 4.340 -0.000 0.000 0.224 199 L C 2.383 179.136 176.870 -0.195 0.000 1.081 199 L CA 1.943 56.490 54.840 -0.489 0.000 0.784 199 L CB -1.002 40.784 42.059 -0.455 0.000 0.894 199 L HN 0.208 nan 8.230 nan 0.000 0.436 200 D N -0.400 119.944 120.400 -0.093 0.000 2.191 200 D HA -0.286 4.354 4.640 -0.000 0.000 0.190 200 D C 2.014 178.320 176.300 0.010 0.000 1.007 200 D CA 1.834 55.834 54.000 0.001 0.000 0.865 200 D CB -0.298 40.509 40.800 0.010 0.000 0.929 200 D HN 0.305 nan 8.370 nan 0.000 0.447 201 M N 0.171 119.756 119.600 -0.024 0.000 2.200 201 M HA -0.093 4.386 4.480 -0.000 0.000 0.265 201 M C 2.031 178.331 176.300 -0.000 0.000 1.066 201 M CA 1.040 56.337 55.300 -0.006 0.000 1.127 201 M CB -0.505 32.088 32.600 -0.012 0.000 1.379 201 M HN 0.048 nan 8.290 nan 0.000 0.420 202 L N 0.439 121.630 121.223 -0.054 0.000 2.129 202 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 202 L C 1.325 178.288 176.870 0.156 0.000 1.087 202 L CA 1.399 56.233 54.840 -0.010 0.000 0.757 202 L CB -0.707 41.229 42.059 -0.206 0.000 0.896 202 L HN 0.308 nan 8.230 nan 0.000 0.434 203 D N -1.591 118.913 120.400 0.172 0.000 2.379 203 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 203 D C 1.811 178.176 176.300 0.108 0.000 1.065 203 D CA 0.203 54.318 54.000 0.191 0.000 0.848 203 D CB 0.455 41.407 40.800 0.254 0.000 0.949 203 D HN 0.309 nan 8.370 nan 0.000 0.509 204 E N 1.023 121.269 120.200 0.077 0.000 2.028 204 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 204 E C 1.069 177.701 176.600 0.054 0.000 0.984 204 E CA 0.844 57.276 56.400 0.053 0.000 0.800 204 E CB 0.241 29.964 29.700 0.038 0.000 0.758 204 E HN -0.045 nan 8.360 nan 0.000 0.448 205 K N -0.153 120.283 120.400 0.061 0.000 2.589 205 K HA 0.062 4.382 4.320 -0.000 0.000 0.192 205 K C 0.458 177.105 176.600 0.079 0.000 1.029 205 K CA 0.476 56.801 56.287 0.064 0.000 1.031 205 K CB 0.119 32.659 32.500 0.067 0.000 0.821 205 K HN 0.323 nan 8.250 nan 0.000 0.502 206 G N 1.954 110.807 108.800 0.088 0.000 2.395 206 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.292 206 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.292 206 G C -0.219 174.743 174.900 0.103 0.000 0.953 206 G CA -0.015 45.137 45.100 0.087 0.000 1.207 206 G HN 0.129 nan 8.290 nan 0.000 0.503 207 I N 0.535 121.204 120.570 0.165 0.000 2.412 207 I HA 0.589 4.759 4.170 -0.000 0.000 0.296 207 I C 0.895 177.166 176.117 0.257 0.000 0.987 207 I CA -1.436 59.990 61.300 0.210 0.000 1.180 207 I CB 1.335 39.498 38.000 0.272 0.000 1.340 207 I HN 0.441 nan 8.210 nan 0.000 0.455 208 A N 8.456 131.369 122.820 0.155 0.000 2.451 208 A HA 0.476 4.796 4.320 -0.000 0.000 0.266 208 A C -0.349 177.327 177.584 0.153 0.000 1.119 208 A CA -0.276 51.797 52.037 0.061 0.000 0.786 208 A CB 0.034 19.012 19.000 -0.037 0.000 1.061 208 A HN 0.783 nan 8.150 nan 0.000 0.503 209 W N 0.956 122.221 121.300 -0.058 0.000 3.039 209 W HA 0.765 5.425 4.660 -0.000 0.000 0.354 209 W C -0.739 175.709 176.519 -0.117 0.000 1.206 209 W CA -0.369 56.897 57.345 -0.130 0.000 1.134 209 W CB 0.894 30.323 29.460 -0.053 0.000 1.493 209 W HN 1.350 nan 8.180 nan 0.000 0.591 210 S N 0.120 115.972 115.700 0.254 0.000 2.675 210 S HA 0.407 4.877 4.470 -0.000 0.000 0.297 210 S C -1.541 173.355 174.600 0.492 0.000 1.035 210 S CA -0.921 57.381 58.200 0.169 0.000 0.852 210 S CB 0.597 63.797 63.200 0.001 0.000 1.051 210 S HN 0.593 nan 8.310 nan 0.000 0.451 211 L N 3.974 125.487 121.223 0.484 0.000 2.395 211 L HA 0.570 4.910 4.340 -0.000 0.000 0.269 211 L C 0.383 177.458 176.870 0.342 0.000 1.133 211 L CA -0.425 54.700 54.840 0.475 0.000 0.812 211 L CB 0.554 42.831 42.059 0.364 0.000 1.125 211 L HN 0.731 nan 8.230 nan 0.000 0.452 212 H N 0.552 119.775 119.070 0.255 0.000 2.851 212 H HA 0.183 4.739 4.556 -0.000 0.000 0.372 212 H C 0.098 175.557 175.328 0.219 0.000 1.158 212 H CA -0.664 55.515 56.048 0.218 0.000 1.159 212 H CB 2.349 32.257 29.762 0.243 0.000 1.757 212 H HN 0.581 nan 8.280 nan 0.000 0.546 213 S N 1.114 116.964 115.700 0.251 0.000 2.406 213 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 213 S C 0.830 175.583 174.600 0.256 0.000 1.020 213 S CA 1.060 59.392 58.200 0.220 0.000 0.965 213 S CB 0.130 63.400 63.200 0.115 0.000 0.798 213 S HN 0.716 nan 8.310 nan 0.000 0.488 214 S N -0.404 115.439 115.700 0.238 0.000 2.672 214 S HA 0.492 4.962 4.470 -0.000 0.000 0.271 214 S C 0.346 175.050 174.600 0.173 0.000 1.171 214 S CA -0.912 57.384 58.200 0.160 0.000 0.817 214 S CB 0.390 63.595 63.200 0.009 0.000 1.150 214 S HN 0.140 nan 8.310 nan 0.000 0.478 215 I N 0.012 120.646 120.570 0.107 0.000 3.684 215 I HA 0.109 4.278 4.170 -0.000 0.000 0.304 215 I C 2.291 178.410 176.117 0.003 0.000 1.278 215 I CA 0.452 61.786 61.300 0.056 0.000 1.272 215 I CB -0.685 37.349 38.000 0.057 0.000 1.029 215 I HN 0.870 nan 8.210 nan 0.000 0.458 216 E N 3.507 123.715 120.200 0.013 0.000 2.023 216 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 216 E C 1.679 178.276 176.600 -0.004 0.000 1.003 216 E CA 2.183 58.580 56.400 -0.005 0.000 0.809 216 E CB -0.166 29.532 29.700 -0.003 0.000 0.755 216 E HN 0.735 nan 8.360 nan 0.000 0.449 217 E N 0.056 120.285 120.200 0.048 0.000 2.463 217 E HA -0.106 4.244 4.350 -0.000 0.000 0.201 217 E C 1.846 178.450 176.600 0.007 0.000 1.045 217 E CA 0.824 57.274 56.400 0.083 0.000 0.872 217 E CB 0.157 29.992 29.700 0.226 0.000 0.797 217 E HN 0.172 nan 8.360 nan 0.000 0.538 218 V N 0.071 119.920 119.914 -0.108 0.000 3.497 218 V HA -0.011 4.109 4.120 -0.000 0.000 0.272 218 V C 1.578 177.488 176.094 -0.307 0.000 1.474 218 V CA 0.421 62.531 62.300 -0.318 0.000 1.025 218 V CB 0.417 31.852 31.823 -0.647 0.000 0.820 218 V HN 0.119 nan 8.190 nan 0.000 0.437 219 M N 1.674 121.161 119.600 -0.189 0.000 2.221 219 M HA -0.341 4.138 4.480 -0.000 0.000 0.247 219 M C 1.791 177.978 176.300 -0.189 0.000 1.077 219 M CA 3.097 58.300 55.300 -0.161 0.000 1.064 219 M CB -0.650 31.887 32.600 -0.105 0.000 1.325 219 M HN 0.404 nan 8.290 nan 0.000 0.405 220 A N -1.706 121.000 122.820 -0.189 0.000 1.850 220 A HA -0.042 4.278 4.320 -0.000 0.000 0.212 220 A C 1.952 179.395 177.584 -0.236 0.000 1.208 220 A CA 1.458 53.386 52.037 -0.182 0.000 0.609 220 A CB -0.904 18.009 19.000 -0.145 0.000 0.860 220 A HN 0.510 nan 8.150 nan 0.000 0.448 221 E N 0.225 120.242 120.200 -0.306 0.000 2.197 221 E HA -0.152 4.198 4.350 -0.000 0.000 0.205 221 E C 1.049 177.373 176.600 -0.459 0.000 1.029 221 E CA 1.217 57.358 56.400 -0.431 0.000 0.828 221 E CB -0.866 28.556 29.700 -0.462 0.000 0.737 221 E HN 0.565 nan 8.360 nan 0.000 0.464 222 V N -1.827 117.856 119.914 -0.386 0.000 3.083 222 V HA 0.187 4.307 4.120 -0.000 0.000 0.306 222 V C 0.786 176.819 176.094 -0.100 0.000 1.077 222 V CA -0.058 62.111 62.300 -0.218 0.000 1.073 222 V CB 1.540 33.212 31.823 -0.251 0.000 1.081 222 V HN -0.044 nan 8.190 nan 0.000 0.474 223 D N 0.271 120.657 120.400 -0.023 0.000 2.626 223 D HA 0.285 4.925 4.640 -0.000 0.000 0.274 223 D C 0.037 176.313 176.300 -0.039 0.000 1.045 223 D CA 0.588 54.571 54.000 -0.028 0.000 0.925 223 D CB 1.013 41.806 40.800 -0.012 0.000 1.260 223 D HN 0.344 nan 8.370 nan 0.000 0.490 224 I N 2.027 122.586 120.570 -0.018 0.000 2.436 224 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 224 I C -0.593 175.558 176.117 0.057 0.000 1.010 224 I CA -0.721 60.588 61.300 0.015 0.000 1.098 224 I CB 2.261 40.274 38.000 0.022 0.000 1.266 224 I HN -0.119 nan 8.210 nan 0.000 0.434 225 L N 8.648 129.917 121.223 0.076 0.000 2.603 225 L HA 0.346 4.686 4.340 -0.000 0.000 0.242 225 L C -0.850 176.113 176.870 0.155 0.000 1.169 225 L CA -0.463 54.438 54.840 0.102 0.000 1.029 225 L CB -0.028 42.064 42.059 0.054 0.000 1.361 225 L HN 0.373 nan 8.230 nan 0.000 0.439 226 Y N 3.935 124.281 120.300 0.078 0.000 2.754 226 Y HA 0.182 4.732 4.550 -0.000 0.000 0.349 226 Y C 0.389 176.327 175.900 0.062 0.000 1.179 226 Y CA 0.398 58.542 58.100 0.074 0.000 1.538 226 Y CB 0.225 38.725 38.460 0.067 0.000 1.200 226 Y HN 0.419 nan 8.280 nan 0.000 0.522 227 M N 4.352 123.914 119.600 -0.064 0.000 2.359 227 M HA 0.340 4.820 4.480 -0.000 0.000 0.322 227 M C 0.128 176.311 176.300 -0.195 0.000 1.166 227 M CA -0.242 55.072 55.300 0.023 0.000 1.067 227 M CB 1.456 34.153 32.600 0.162 0.000 1.523 227 M HN 0.667 nan 8.290 nan 0.000 0.467 228 T N -0.698 113.791 114.554 -0.107 0.000 2.923 228 T HA 0.553 4.903 4.350 -0.000 0.000 0.311 228 T C -0.712 173.978 174.700 -0.016 0.000 1.183 228 T CA -1.105 60.843 62.100 -0.254 0.000 1.020 228 T CB 2.213 71.026 68.868 -0.092 0.000 1.165 228 T HN 0.744 nan 8.240 nan 0.000 0.482 229 R N 2.023 122.544 120.500 0.034 0.000 2.389 229 R HA 0.574 4.914 4.340 -0.000 0.000 0.295 229 R C 0.071 176.447 176.300 0.128 0.000 1.075 229 R CA -0.434 55.770 56.100 0.173 0.000 1.005 229 R CB 0.310 30.727 30.300 0.196 0.000 0.987 229 R HN 0.630 nan 8.270 nan 0.000 0.452 230 V N 3.414 123.431 119.914 0.171 0.000 3.596 230 V HA 0.259 4.379 4.120 -0.000 0.000 0.288 230 V C -0.159 176.095 176.094 0.266 0.000 1.021 230 V CA -0.577 61.841 62.300 0.197 0.000 1.020 230 V CB 1.314 33.265 31.823 0.213 0.000 1.243 230 V HN 0.782 nan 8.190 nan 0.000 0.433 231 Q N -0.755 119.243 119.800 0.328 0.000 2.263 231 Q HA 0.300 4.639 4.340 -0.000 0.000 0.262 231 Q C 0.350 176.392 176.000 0.070 0.000 0.984 231 Q CA -0.479 55.422 55.803 0.163 0.000 0.813 231 Q CB 2.140 30.938 28.738 0.101 0.000 1.299 231 Q HN 0.629 nan 8.270 nan 0.000 0.428 232 K N 1.709 121.798 120.400 -0.517 0.000 2.097 232 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 232 K C 0.581 177.083 176.600 -0.163 0.000 1.049 232 K CA 1.908 57.789 56.287 -0.677 0.000 0.933 232 K CB 0.421 32.350 32.500 -0.952 0.000 0.717 232 K HN 0.561 nan 8.250 nan 0.000 0.442 233 E N 0.323 120.444 120.200 -0.133 0.000 2.130 233 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 233 E C 2.017 178.612 176.600 -0.009 0.000 0.998 233 E CA 1.137 57.502 56.400 -0.058 0.000 0.806 233 E CB -0.053 29.617 29.700 -0.050 0.000 0.738 233 E HN 0.143 nan 8.360 nan 0.000 0.459 234 R N 0.113 120.635 120.500 0.037 0.000 2.115 234 R HA 0.106 4.446 4.340 -0.000 0.000 0.226 234 R C 1.298 177.670 176.300 0.120 0.000 1.100 234 R CA 0.673 56.826 56.100 0.089 0.000 0.980 234 R CB -0.375 30.031 30.300 0.177 0.000 0.875 234 R HN 0.242 nan 8.270 nan 0.000 0.445 235 L N -0.614 120.695 121.223 0.143 0.000 2.902 235 L HA 0.341 4.680 4.340 -0.000 0.000 0.229 235 L C 0.301 177.237 176.870 0.109 0.000 1.324 235 L CA -0.858 54.079 54.840 0.161 0.000 1.230 235 L CB 0.152 42.374 42.059 0.272 0.000 2.134 235 L HN -0.046 nan 8.230 nan 0.000 0.567 236 D N -1.292 119.182 120.400 0.124 0.000 2.780 236 D HA 0.252 4.892 4.640 -0.000 0.000 0.242 236 D C -2.258 174.112 176.300 0.117 0.000 1.135 236 D CA -1.833 52.218 54.000 0.085 0.000 0.859 236 D CB 2.715 43.557 40.800 0.071 0.000 1.530 236 D HN 0.014 nan 8.370 nan 0.000 0.493 237 P HA -0.251 nan 4.420 nan 0.000 0.224 237 P C 1.286 178.670 177.300 0.140 0.000 1.153 237 P CA 1.986 65.144 63.100 0.097 0.000 0.947 237 P CB 0.248 31.978 31.700 0.050 0.000 0.790 238 S N -1.232 114.526 115.700 0.098 0.000 2.356 238 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 238 S C 1.921 176.580 174.600 0.099 0.000 1.032 238 S CA 1.269 59.521 58.200 0.086 0.000 1.005 238 S CB -0.856 62.380 63.200 0.059 0.000 0.867 238 S HN 0.343 nan 8.310 nan 0.000 0.449 239 E N 0.255 120.520 120.200 0.108 0.000 2.038 239 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 239 E C 1.886 178.563 176.600 0.128 0.000 1.000 239 E CA 1.346 57.811 56.400 0.108 0.000 0.803 239 E CB -0.310 29.456 29.700 0.111 0.000 0.750 239 E HN 0.639 nan 8.360 nan 0.000 0.448 240 Y N 0.753 121.086 120.300 0.055 0.000 2.102 240 Y HA -0.365 4.185 4.550 -0.000 0.000 0.280 240 Y C 2.173 178.113 175.900 0.066 0.000 1.178 240 Y CA 2.281 60.419 58.100 0.063 0.000 1.146 240 Y CB -0.459 38.033 38.460 0.053 0.000 0.968 240 Y HN 0.185 nan 8.280 nan 0.000 0.504 241 A N 0.611 123.486 122.820 0.091 0.000 1.865 241 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 241 A C 2.061 179.623 177.584 -0.035 0.000 1.191 241 A CA 2.044 54.094 52.037 0.021 0.000 0.623 241 A CB -1.037 18.012 19.000 0.082 0.000 0.826 241 A HN 0.669 nan 8.150 nan 0.000 0.444 242 N N -0.219 118.480 118.700 -0.002 0.000 2.430 242 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 242 N C 1.519 177.021 175.510 -0.015 0.000 1.032 242 N CA 1.965 55.014 53.050 -0.003 0.000 0.893 242 N CB -0.013 38.486 38.487 0.020 0.000 0.957 242 N HN 0.604 nan 8.380 nan 0.000 0.442 243 V N -2.730 117.166 119.914 -0.030 0.000 3.484 243 V HA 0.183 4.303 4.120 -0.000 0.000 0.252 243 V C 2.059 178.152 176.094 -0.003 0.000 1.282 243 V CA 0.050 62.364 62.300 0.023 0.000 1.104 243 V CB -0.022 31.861 31.823 0.100 0.000 0.868 243 V HN -0.071 nan 8.190 nan 0.000 0.457 244 K N 1.922 122.209 120.400 -0.189 0.000 2.113 244 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 244 K C 1.946 178.481 176.600 -0.108 0.000 1.047 244 K CA 2.026 58.156 56.287 -0.262 0.000 0.928 244 K CB -0.367 31.788 32.500 -0.576 0.000 0.716 244 K HN 0.591 nan 8.250 nan 0.000 0.446 245 A N 0.871 123.622 122.820 -0.115 0.000 2.209 245 A HA -0.103 4.217 4.320 -0.000 0.000 0.212 245 A C 1.554 179.022 177.584 -0.194 0.000 1.158 245 A CA 0.818 52.789 52.037 -0.110 0.000 0.742 245 A CB -0.175 18.776 19.000 -0.082 0.000 0.790 245 A HN 0.510 nan 8.150 nan 0.000 0.472 246 Q N -1.840 117.780 119.800 -0.300 0.000 2.408 246 Q HA 0.159 4.499 4.340 -0.000 0.000 0.205 246 Q C -0.590 174.617 176.000 -1.321 0.000 0.919 246 Q CA 0.388 55.742 55.803 -0.749 0.000 0.932 246 Q CB 0.254 28.514 28.738 -0.798 0.000 1.058 246 Q HN 0.716 nan 8.270 nan 0.000 0.517 247 F N 0.168 120.102 119.950 -0.026 0.000 2.619 247 F HA 0.298 4.825 4.527 -0.000 0.000 0.382 247 F C -0.494 175.304 175.800 -0.003 0.000 1.466 247 F CA -0.616 57.380 58.000 -0.006 0.000 1.137 247 F CB 0.939 39.942 39.000 0.004 0.000 1.205 247 F HN -0.287 nan 8.300 nan 0.000 0.525 248 V N 2.276 122.214 119.914 0.040 0.000 2.483 248 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 248 V C -0.495 175.614 176.094 0.025 0.000 1.035 248 V CA -0.845 61.476 62.300 0.035 0.000 0.896 248 V CB 2.269 34.093 31.823 0.002 0.000 0.986 248 V HN 0.235 nan 8.190 nan 0.000 0.447 249 L N 6.680 127.921 121.223 0.031 0.000 2.262 249 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 249 L C 0.120 176.999 176.870 0.015 0.000 1.035 249 L CA 0.255 55.111 54.840 0.026 0.000 0.820 249 L CB 0.661 42.744 42.059 0.041 0.000 1.204 249 L HN 0.557 nan 8.230 nan 0.000 0.424 250 R N 3.137 123.643 120.500 0.010 0.000 2.549 250 R HA 0.589 4.928 4.340 -0.000 0.000 0.267 250 R C 1.205 177.514 176.300 0.016 0.000 1.045 250 R CA 0.064 56.169 56.100 0.009 0.000 1.115 250 R CB 1.321 31.620 30.300 -0.001 0.000 1.121 250 R HN 0.864 nan 8.270 nan 0.000 0.543 251 A N 0.927 123.757 122.820 0.017 0.000 1.972 251 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 251 A C 1.960 179.544 177.584 -0.001 0.000 1.169 251 A CA 1.668 53.721 52.037 0.026 0.000 0.635 251 A CB -0.421 18.593 19.000 0.024 0.000 0.810 251 A HN 0.716 nan 8.150 nan 0.000 0.446 252 S N 0.295 115.977 115.700 -0.031 0.000 2.387 252 S HA -0.201 4.268 4.470 -0.000 0.000 0.230 252 S C 1.451 176.043 174.600 -0.014 0.000 1.035 252 S CA 1.852 60.002 58.200 -0.084 0.000 1.014 252 S CB -0.489 62.670 63.200 -0.068 0.000 0.836 252 S HN 0.738 nan 8.310 nan 0.000 0.466 253 D N 1.293 121.709 120.400 0.027 0.000 2.149 253 D HA 0.026 4.666 4.640 -0.000 0.000 0.201 253 D C 1.669 178.000 176.300 0.051 0.000 0.972 253 D CA 0.521 54.554 54.000 0.055 0.000 0.835 253 D CB -0.273 40.540 40.800 0.022 0.000 0.966 253 D HN 0.247 nan 8.370 nan 0.000 0.476 254 L N 0.375 121.608 121.223 0.018 0.000 2.263 254 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 254 L C 2.015 178.893 176.870 0.013 0.000 1.111 254 L CA 0.677 55.487 54.840 -0.049 0.000 0.773 254 L CB -0.530 41.514 42.059 -0.025 0.000 0.906 254 L HN 0.272 nan 8.230 nan 0.000 0.439 255 H N 1.999 121.050 119.070 -0.031 0.000 2.193 255 H HA -0.294 4.261 4.556 -0.000 0.000 0.232 255 H C 0.754 176.074 175.328 -0.015 0.000 1.191 255 H CA 2.036 58.076 56.048 -0.014 0.000 1.335 255 H CB -0.290 29.459 29.762 -0.022 0.000 1.653 255 H HN 0.634 nan 8.280 nan 0.000 0.631 256 N N -1.116 117.645 118.700 0.101 0.000 2.666 256 N HA 0.428 5.168 4.740 -0.000 0.000 0.253 256 N C -0.945 174.525 175.510 -0.067 0.000 1.621 256 N CA 0.391 53.442 53.050 0.001 0.000 0.785 256 N CB 0.678 39.109 38.487 -0.093 0.000 1.332 256 N HN 0.367 nan 8.380 nan 0.000 0.514 257 A N 1.240 123.991 122.820 -0.115 0.000 2.312 257 A HA 0.494 4.814 4.320 -0.000 0.000 0.328 257 A C 0.367 177.883 177.584 -0.114 0.000 1.158 257 A CA -0.599 51.319 52.037 -0.197 0.000 0.821 257 A CB 1.180 19.942 19.000 -0.395 0.000 1.170 257 A HN 0.339 nan 8.150 nan 0.000 0.490 258 K N 0.820 121.169 120.400 -0.085 0.000 2.508 258 K HA 0.143 4.463 4.320 -0.000 0.000 0.273 258 K C 1.365 178.017 176.600 0.086 0.000 0.964 258 K CA 0.398 56.675 56.287 -0.017 0.000 0.948 258 K CB 0.280 32.756 32.500 -0.040 0.000 0.917 258 K HN 0.725 nan 8.250 nan 0.000 0.512 259 A N 2.564 125.428 122.820 0.074 0.000 1.908 259 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 259 A C 1.802 179.417 177.584 0.053 0.000 1.181 259 A CA 1.988 54.073 52.037 0.081 0.000 0.627 259 A CB -0.748 18.260 19.000 0.014 0.000 0.818 259 A HN 0.974 nan 8.150 nan 0.000 0.445 260 N N -1.039 117.664 118.700 0.006 0.000 2.459 260 N HA -0.062 4.677 4.740 -0.000 0.000 0.181 260 N C 0.866 176.357 175.510 -0.031 0.000 1.046 260 N CA 0.318 53.341 53.050 -0.044 0.000 0.904 260 N CB -0.325 38.122 38.487 -0.066 0.000 0.964 260 N HN 0.394 nan 8.380 nan 0.000 0.444 261 M N 1.916 121.533 119.600 0.028 0.000 2.290 261 M HA 0.010 4.490 4.480 -0.000 0.000 0.356 261 M C -0.517 175.821 176.300 0.062 0.000 1.448 261 M CA 0.796 56.093 55.300 -0.004 0.000 0.993 261 M CB 0.347 32.874 32.600 -0.121 0.000 1.934 261 M HN -0.003 nan 8.290 nan 0.000 0.461 262 K N 3.744 124.137 120.400 -0.011 0.000 2.340 262 K HA 0.656 4.976 4.320 -0.000 0.000 0.244 262 K C -1.400 175.233 176.600 0.055 0.000 0.973 262 K CA -0.733 55.557 56.287 0.004 0.000 0.828 262 K CB 2.243 34.665 32.500 -0.129 0.000 1.226 262 K HN 0.518 nan 8.250 nan 0.000 0.437 263 V N 3.433 123.421 119.914 0.123 0.000 2.448 263 V HA 0.498 4.617 4.120 -0.000 0.000 0.295 263 V C -0.221 175.995 176.094 0.204 0.000 1.025 263 V CA -0.819 61.575 62.300 0.156 0.000 0.859 263 V CB 1.509 33.453 31.823 0.201 0.000 0.988 263 V HN 0.493 nan 8.190 nan 0.000 0.431 264 L N 4.192 125.488 121.223 0.122 0.000 2.303 264 L HA 0.776 5.116 4.340 -0.000 0.000 0.266 264 L C -0.688 176.108 176.870 -0.124 0.000 1.011 264 L CA -0.789 54.068 54.840 0.027 0.000 0.818 264 L CB 2.056 44.082 42.059 -0.054 0.000 1.326 264 L HN 0.645 nan 8.230 nan 0.000 0.435 265 H N 0.930 119.808 119.070 -0.321 0.000 3.143 265 H HA 0.125 4.681 4.556 -0.000 0.000 0.303 265 H C -2.632 172.560 175.328 -0.227 0.000 1.109 265 H CA -0.921 54.901 56.048 -0.377 0.000 1.494 265 H CB 2.730 32.304 29.762 -0.314 0.000 2.132 265 H HN 0.206 nan 8.280 nan 0.000 0.433 266 P HA -0.018 nan 4.420 nan 0.000 0.229 266 P C 0.116 177.515 177.300 0.166 0.000 1.150 266 P CA 0.597 63.696 63.100 -0.002 0.000 0.765 266 P CB 0.087 31.761 31.700 -0.044 0.000 0.783 267 L N -2.797 118.692 121.223 0.443 0.000 0.596 267 L HA -0.119 4.221 4.340 -0.000 0.000 0.356 267 L C -2.160 174.842 176.870 0.220 0.000 1.005 267 L CA -0.757 54.255 54.840 0.287 0.000 1.223 267 L CB -0.918 41.258 42.059 0.194 0.000 0.021 267 L HN 0.059 nan 8.230 nan 0.000 0.096 268 P HA 0.212 nan 4.420 nan 0.000 0.287 268 P C -0.917 176.385 177.300 0.003 0.000 1.307 268 P CA -0.476 62.673 63.100 0.082 0.000 0.777 268 P CB 0.926 32.669 31.700 0.072 0.000 0.883 269 R N 1.707 122.047 120.500 -0.266 0.000 2.679 269 R HA 0.431 4.771 4.340 -0.000 0.000 0.269 269 R C -0.158 176.028 176.300 -0.190 0.000 1.076 269 R CA -0.576 55.208 56.100 -0.526 0.000 1.160 269 R CB 0.658 30.486 30.300 -0.786 0.000 1.054 269 R HN 0.255 nan 8.270 nan 0.000 0.507 270 V N 0.002 119.843 119.914 -0.121 0.000 3.968 270 V HA 0.060 4.180 4.120 -0.000 0.000 0.298 270 V C -0.985 175.112 176.094 0.006 0.000 1.699 270 V CA 0.669 62.951 62.300 -0.031 0.000 1.282 270 V CB 0.640 32.471 31.823 0.013 0.000 0.994 270 V HN 1.027 nan 8.190 nan 0.000 0.402 271 D N -1.208 119.192 120.400 -0.001 0.000 1.825 271 D HA 0.009 4.649 4.640 -0.000 0.000 0.468 271 D C 1.659 177.967 176.300 0.012 0.000 1.150 271 D CA 0.877 54.898 54.000 0.035 0.000 1.197 271 D CB 0.101 40.964 40.800 0.104 0.000 2.044 271 D HN 0.375 nan 8.370 nan 0.000 0.452 272 E N 1.594 121.806 120.200 0.020 0.000 1.969 272 E HA -0.202 4.148 4.350 -0.000 0.000 0.222 272 E C 0.585 177.165 176.600 -0.033 0.000 0.996 272 E CA 0.824 57.236 56.400 0.020 0.000 0.886 272 E CB -0.985 28.747 29.700 0.053 0.000 0.810 272 E HN 0.292 nan 8.360 nan 0.000 0.545 273 I N 2.615 123.112 120.570 -0.122 0.000 2.578 273 I HA 0.089 4.259 4.170 -0.000 0.000 0.286 273 I C 0.572 176.622 176.117 -0.113 0.000 1.126 273 I CA 0.288 61.505 61.300 -0.138 0.000 1.380 273 I CB 0.574 38.393 38.000 -0.302 0.000 1.408 273 I HN 0.318 nan 8.210 nan 0.000 0.532 274 A N 4.754 127.550 122.820 -0.039 0.000 2.332 274 A HA 0.392 4.712 4.320 -0.000 0.000 0.258 274 A C 1.482 179.070 177.584 0.006 0.000 1.087 274 A CA -0.156 51.872 52.037 -0.016 0.000 0.802 274 A CB 0.057 19.057 19.000 0.001 0.000 1.042 274 A HN 0.819 nan 8.150 nan 0.000 0.489 275 T N 0.631 115.197 114.554 0.021 0.000 2.737 275 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 275 T C 1.147 175.883 174.700 0.060 0.000 1.040 275 T CA 1.884 64.016 62.100 0.052 0.000 1.142 275 T CB -0.631 68.266 68.868 0.049 0.000 0.861 275 T HN 0.881 nan 8.240 nan 0.000 0.456 276 D N 1.635 122.059 120.400 0.040 0.000 2.311 276 D HA -0.081 4.559 4.640 -0.000 0.000 0.212 276 D C 1.799 178.131 176.300 0.053 0.000 0.972 276 D CA 0.332 54.355 54.000 0.038 0.000 0.887 276 D CB -0.908 39.904 40.800 0.020 0.000 0.915 276 D HN 0.341 nan 8.370 nan 0.000 0.497 277 V N 1.346 121.303 119.914 0.071 0.000 2.295 277 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 277 V C 1.685 177.844 176.094 0.108 0.000 1.049 277 V CA 2.193 64.553 62.300 0.100 0.000 1.024 277 V CB -0.640 31.260 31.823 0.128 0.000 0.648 277 V HN 0.107 nan 8.190 nan 0.000 0.447 278 D N 0.466 120.941 120.400 0.126 0.000 2.254 278 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 278 D C 1.951 178.272 176.300 0.035 0.000 0.998 278 D CA 1.185 55.233 54.000 0.080 0.000 0.885 278 D CB -0.323 40.564 40.800 0.145 0.000 0.915 278 D HN 0.520 nan 8.370 nan 0.000 0.460 279 K N 0.485 120.911 120.400 0.044 0.000 2.366 279 K HA -0.003 4.317 4.320 -0.000 0.000 0.198 279 K C 1.073 177.680 176.600 0.013 0.000 1.044 279 K CA 0.406 56.708 56.287 0.025 0.000 0.973 279 K CB -0.389 32.125 32.500 0.024 0.000 0.767 279 K HN 0.289 nan 8.250 nan 0.000 0.475 280 T N 0.349 114.919 114.554 0.026 0.000 2.910 280 T HA 0.148 4.498 4.350 -0.000 0.000 0.293 280 T C -1.485 173.196 174.700 -0.031 0.000 1.015 280 T CA -1.709 60.395 62.100 0.006 0.000 1.094 280 T CB 1.537 70.472 68.868 0.112 0.000 0.968 280 T HN -0.133 nan 8.240 nan 0.000 0.521 281 P HA -0.094 nan 4.420 nan 0.000 0.226 281 P C 1.096 178.389 177.300 -0.012 0.000 1.153 281 P CA 0.925 63.985 63.100 -0.067 0.000 0.777 281 P CB -0.062 31.548 31.700 -0.150 0.000 0.794 282 H N 0.717 119.821 119.070 0.057 0.000 2.489 282 H HA 0.081 4.637 4.556 -0.000 0.000 0.293 282 H C 1.036 176.408 175.328 0.073 0.000 1.066 282 H CA 0.660 56.730 56.048 0.037 0.000 1.305 282 H CB -0.679 29.097 29.762 0.024 0.000 1.386 282 H HN 0.150 nan 8.280 nan 0.000 0.551 283 A N 0.590 123.497 122.820 0.145 0.000 2.409 283 A HA 0.122 4.442 4.320 -0.000 0.000 0.267 283 A C 0.123 177.682 177.584 -0.042 0.000 1.127 283 A CA -0.180 51.825 52.037 -0.053 0.000 0.795 283 A CB -0.074 18.815 19.000 -0.184 0.000 1.061 283 A HN 0.665 nan 8.150 nan 0.000 0.502 284 W N 4.146 125.145 121.300 -0.502 0.000 1.093 284 W HA 0.100 4.760 4.660 -0.000 0.000 0.215 284 W C -0.347 175.963 176.519 -0.347 0.000 0.789 284 W CA -0.128 57.004 57.345 -0.355 0.000 1.438 284 W CB 0.189 29.566 29.460 -0.140 0.000 0.864 284 W HN 1.048 nan 8.180 nan 0.000 0.402 285 Y N -2.188 118.034 120.300 -0.131 0.000 2.475 285 Y HA 0.084 4.634 4.550 -0.000 0.000 0.289 285 Y C 1.661 177.469 175.900 -0.153 0.000 1.121 285 Y CA 0.622 58.614 58.100 -0.179 0.000 1.257 285 Y CB -1.313 36.976 38.460 -0.284 0.000 1.026 285 Y HN -0.224 nan 8.280 nan 0.000 0.555 286 F N 0.912 120.749 119.950 -0.189 0.000 2.219 286 F HA -0.016 4.511 4.527 -0.000 0.000 0.294 286 F C 2.184 177.836 175.800 -0.247 0.000 1.086 286 F CA 0.521 58.436 58.000 -0.141 0.000 1.330 286 F CB -1.066 37.829 39.000 -0.176 0.000 1.047 286 F HN 0.027 nan 8.300 nan 0.000 0.495 287 Q N 0.283 119.875 119.800 -0.347 0.000 2.181 287 Q HA -0.231 4.109 4.340 -0.000 0.000 0.205 287 Q C 2.247 178.143 176.000 -0.174 0.000 0.980 287 Q CA 1.706 57.162 55.803 -0.580 0.000 0.862 287 Q CB -0.515 27.096 28.738 -1.879 0.000 0.905 287 Q HN 0.540 nan 8.270 nan 0.000 0.429 288 Q N -0.100 119.687 119.800 -0.023 0.000 2.119 288 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 288 Q C 1.856 177.927 176.000 0.119 0.000 0.972 288 Q CA 1.350 57.249 55.803 0.159 0.000 0.847 288 Q CB -0.140 28.720 28.738 0.203 0.000 0.903 288 Q HN 0.377 nan 8.270 nan 0.000 0.433 289 A N 1.131 124.009 122.820 0.097 0.000 1.845 289 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 289 A C 2.385 179.964 177.584 -0.009 0.000 1.195 289 A CA 1.555 53.635 52.037 0.071 0.000 0.616 289 A CB -1.546 17.526 19.000 0.119 0.000 0.832 289 A HN 0.596 nan 8.150 nan 0.000 0.443 290 G N -0.459 108.321 108.800 -0.033 0.000 2.537 290 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 290 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 290 G C 1.263 176.020 174.900 -0.238 0.000 1.111 290 G CA 1.179 46.206 45.100 -0.122 0.000 0.748 290 G HN 0.512 nan 8.290 nan 0.000 0.564 291 N N 0.615 119.290 118.700 -0.043 0.000 2.376 291 N HA -0.028 4.712 4.740 -0.000 0.000 0.177 291 N C 2.363 177.856 175.510 -0.029 0.000 1.024 291 N CA 0.927 54.033 53.050 0.092 0.000 0.893 291 N CB -0.448 38.292 38.487 0.422 0.000 0.980 291 N HN 0.267 nan 8.380 nan 0.000 0.439 292 G N 1.143 109.909 108.800 -0.057 0.000 2.498 292 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 292 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 292 G C 1.346 176.129 174.900 -0.195 0.000 1.119 292 G CA 0.151 45.197 45.100 -0.090 0.000 0.766 292 G HN 0.183 nan 8.290 nan 0.000 0.552 293 I N 0.148 120.508 120.570 -0.350 0.000 2.614 293 I HA 0.015 4.184 4.170 -0.000 0.000 0.258 293 I C 1.713 177.642 176.117 -0.313 0.000 1.189 293 I CA 0.720 61.790 61.300 -0.382 0.000 1.462 293 I CB -0.703 36.970 38.000 -0.545 0.000 1.092 293 I HN 0.113 nan 8.210 nan 0.000 0.442 294 F N 0.159 120.084 119.950 -0.041 0.000 2.559 294 F HA 0.288 4.815 4.527 -0.000 0.000 0.286 294 F C 2.420 178.105 175.800 -0.190 0.000 1.108 294 F CA 0.259 58.190 58.000 -0.116 0.000 1.436 294 F CB -1.398 37.503 39.000 -0.164 0.000 1.130 294 F HN -0.083 nan 8.300 nan 0.000 0.584 295 A N 1.319 124.119 122.820 -0.033 0.000 1.834 295 A HA -0.212 4.107 4.320 -0.000 0.000 0.216 295 A C 2.351 179.917 177.584 -0.029 0.000 1.203 295 A CA 1.950 53.950 52.037 -0.062 0.000 0.621 295 A CB -0.851 18.145 19.000 -0.007 0.000 0.841 295 A HN 0.295 nan 8.150 nan 0.000 0.446 296 R N -0.853 119.617 120.500 -0.050 0.000 2.120 296 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 296 R C 2.519 178.870 176.300 0.086 0.000 1.123 296 R CA 1.371 57.469 56.100 -0.002 0.000 0.975 296 R CB -0.332 29.860 30.300 -0.182 0.000 0.866 296 R HN 0.706 nan 8.270 nan 0.000 0.446 297 Q N 0.353 120.192 119.800 0.065 0.000 2.030 297 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 297 Q C 2.258 178.304 176.000 0.077 0.000 0.986 297 Q CA 1.737 57.596 55.803 0.093 0.000 0.843 297 Q CB -0.147 28.669 28.738 0.129 0.000 0.904 297 Q HN 0.397 nan 8.270 nan 0.000 0.420 298 A N 0.751 123.598 122.820 0.045 0.000 1.873 298 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 298 A C 1.947 179.565 177.584 0.056 0.000 1.193 298 A CA 1.447 53.500 52.037 0.026 0.000 0.629 298 A CB -0.946 18.039 19.000 -0.024 0.000 0.826 298 A HN 0.376 nan 8.150 nan 0.000 0.447 299 L N -0.154 121.114 121.223 0.075 0.000 1.924 299 L HA -0.196 4.144 4.340 -0.000 0.000 0.222 299 L C 2.544 179.474 176.870 0.100 0.000 1.081 299 L CA 2.184 57.083 54.840 0.099 0.000 0.780 299 L CB -1.083 41.059 42.059 0.139 0.000 0.891 299 L HN 0.495 nan 8.230 nan 0.000 0.434 300 L N -0.672 120.622 121.223 0.119 0.000 2.054 300 L HA -0.354 3.986 4.340 -0.000 0.000 0.220 300 L C 2.553 179.469 176.870 0.076 0.000 1.081 300 L CA 1.748 56.643 54.840 0.092 0.000 0.780 300 L CB -1.185 40.935 42.059 0.102 0.000 0.893 300 L HN 0.490 nan 8.230 nan 0.000 0.438 301 A N -0.417 122.449 122.820 0.075 0.000 1.933 301 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 301 A C 2.268 179.898 177.584 0.076 0.000 1.175 301 A CA 1.526 53.602 52.037 0.065 0.000 0.628 301 A CB -0.498 18.534 19.000 0.054 0.000 0.814 301 A HN 0.390 nan 8.150 nan 0.000 0.444 302 L N -1.120 120.153 121.223 0.083 0.000 2.102 302 L HA -0.083 4.257 4.340 -0.000 0.000 0.202 302 L C 2.524 179.482 176.870 0.147 0.000 1.076 302 L CA 0.662 55.563 54.840 0.102 0.000 0.761 302 L CB -0.543 41.569 42.059 0.088 0.000 0.921 302 L HN 0.217 nan 8.230 nan 0.000 0.444 303 V N 0.764 120.742 119.914 0.107 0.000 2.233 303 V HA -0.360 3.760 4.120 -0.000 0.000 0.252 303 V C 2.294 178.448 176.094 0.100 0.000 1.063 303 V CA 2.256 64.598 62.300 0.070 0.000 1.032 303 V CB -0.484 31.353 31.823 0.024 0.000 0.645 303 V HN 0.371 nan 8.190 nan 0.000 0.446 304 L N -0.914 120.381 121.223 0.120 0.000 2.341 304 L HA 0.066 4.406 4.340 -0.000 0.000 0.214 304 L C 0.872 177.932 176.870 0.316 0.000 1.115 304 L CA 0.299 55.243 54.840 0.174 0.000 0.820 304 L CB -0.439 41.675 42.059 0.090 0.000 0.944 304 L HN 0.335 nan 8.230 nan 0.000 0.452 305 N N -0.601 118.240 118.700 0.235 0.000 2.482 305 N HA 0.293 5.033 4.740 -0.000 0.000 0.279 305 N C 0.698 176.191 175.510 -0.029 0.000 1.182 305 N CA -0.264 52.848 53.050 0.104 0.000 0.969 305 N CB 1.355 39.872 38.487 0.049 0.000 1.201 305 N HN -0.092 nan 8.380 nan 0.000 0.523 306 R N -0.429 119.938 120.500 -0.223 0.000 2.191 306 R HA 0.244 4.584 4.340 -0.000 0.000 0.187 306 R C -0.635 175.567 176.300 -0.164 0.000 1.078 306 R CA 0.234 56.106 56.100 -0.381 0.000 1.139 306 R CB 0.235 30.195 30.300 -0.567 0.000 1.120 306 R HN 0.532 nan 8.270 nan 0.000 0.536 307 D N -0.008 120.320 120.400 -0.119 0.000 2.217 307 D HA 0.520 5.160 4.640 -0.000 0.000 0.248 307 D C -1.110 175.169 176.300 -0.035 0.000 1.008 307 D CA -0.174 53.787 54.000 -0.065 0.000 0.914 307 D CB 1.993 42.757 40.800 -0.060 0.000 1.182 307 D HN -0.096 nan 8.370 nan 0.000 0.451 308 L N 0.521 121.733 121.223 -0.019 0.000 2.565 308 L HA 0.227 4.566 4.340 -0.000 0.000 0.261 308 L C -0.217 176.651 176.870 -0.004 0.000 0.932 308 L CA -0.763 54.073 54.840 -0.007 0.000 0.878 308 L CB 2.415 44.476 42.059 0.002 0.000 1.333 308 L HN 0.162 nan 8.230 nan 0.000 0.409 309 V N 3.492 123.405 119.914 -0.003 0.000 3.292 309 V HA 0.170 4.290 4.120 -0.000 0.000 0.372 309 V C 0.500 176.595 176.094 0.002 0.000 1.249 309 V CA 0.226 62.525 62.300 -0.001 0.000 1.378 309 V CB -0.900 30.922 31.823 -0.002 0.000 1.245 309 V HN 0.366 nan 8.190 nan 0.000 0.467 310 L N 0.000 121.225 121.223 0.003 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.843 54.840 0.005 0.000 0.813 310 L CB 0.000 42.062 42.059 0.006 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502