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 3coi_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLSLIRKKGF YKQDVNKTAW ELPKTYVSPT HVGSGAYGSV CSAIDKRSGE DATA SEQUENCE KVAIKKLSRP FQSEIFAKRA YRELLLLKHM QHENVIGLLD VFTPASSLRN DATA SEQUENCE FYDFYLVMPF MQTDLQKIMG LKFSEEKIQY LVYQMLKGLK YIHSAGVVHR DATA SEQUENCE DLKPGNLAVN EDCELKILDF GLARHXXXXX XXXVVTRWYR APEVILSWMH DATA SEQUENCE YNQTVDIWSV GCIMAEMLTG KTLFKGKDYL DQLTQILKVT GVPGTEFVQK DATA SEQUENCE LNDKAAKSYI QSLPQTPRKD FTQLFPRASP QAADLLEKML ELDVDKRLTA DATA SEQUENCE AQALTHPFFE PFRDPEEETE AQQPFDDSLE HEKLTVDEWK QHIYKEIVNF DATA SEQUENCE SP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.613 174.600 0.022 0.000 1.055 0 S CA 0.000 58.211 58.200 0.018 0.000 1.107 0 S CB 0.000 63.211 63.200 0.018 0.000 0.593 1 L N 2.120 123.357 121.223 0.023 0.000 2.334 1 L HA 0.766 5.108 4.340 0.002 0.000 0.277 1 L C 0.439 177.328 176.870 0.031 0.000 1.075 1 L CA -0.529 54.327 54.840 0.027 0.000 0.804 1 L CB 1.428 43.502 42.059 0.025 0.000 1.174 1 L HN 0.800 nan 8.230 nan 0.000 0.438 2 S N 2.434 118.156 115.700 0.037 0.000 2.541 2 S HA 0.501 4.973 4.470 0.002 0.000 0.271 2 S C -0.237 174.393 174.600 0.051 0.000 1.133 2 S CA -0.706 57.520 58.200 0.044 0.000 0.876 2 S CB 1.586 64.814 63.200 0.048 0.000 1.105 2 S HN 0.581 nan 8.310 nan 0.000 0.470 3 L N 3.774 125.030 121.223 0.054 0.000 2.700 3 L HA 0.270 4.611 4.340 0.002 0.000 0.234 3 L C 1.184 178.104 176.870 0.083 0.000 1.156 3 L CA -0.254 54.624 54.840 0.063 0.000 0.946 3 L CB -0.100 41.991 42.059 0.053 0.000 1.216 3 L HN 0.650 nan 8.230 nan 0.000 0.493 4 I N 0.373 120.998 120.570 0.090 0.000 2.163 4 I HA -0.309 3.862 4.170 0.002 0.000 0.243 4 I C 2.674 178.904 176.117 0.188 0.000 1.085 4 I CA 1.598 62.972 61.300 0.123 0.000 1.347 4 I CB -0.934 37.139 38.000 0.122 0.000 1.044 4 I HN 0.385 nan 8.210 nan 0.000 0.408 5 R N 1.351 121.948 120.500 0.162 0.000 2.073 5 R HA -0.234 4.107 4.340 0.002 0.000 0.234 5 R C 2.320 178.762 176.300 0.238 0.000 1.134 5 R CA 2.097 58.307 56.100 0.183 0.000 0.952 5 R CB -0.134 30.182 30.300 0.026 0.000 0.850 5 R HN 0.317 nan 8.270 nan 0.000 0.433 6 K N 0.707 121.199 120.400 0.154 0.000 2.148 6 K HA -0.083 4.238 4.320 0.002 0.000 0.204 6 K C 1.579 178.268 176.600 0.147 0.000 1.050 6 K CA 1.591 57.964 56.287 0.144 0.000 0.942 6 K CB 0.087 32.647 32.500 0.099 0.000 0.724 6 K HN 0.101 nan 8.250 nan 0.000 0.446 7 K N -0.489 119.990 120.400 0.131 0.000 2.228 7 K HA 0.045 4.367 4.320 0.002 0.000 0.202 7 K C 1.972 178.627 176.600 0.092 0.000 1.051 7 K CA 1.183 57.527 56.287 0.095 0.000 0.960 7 K CB 0.078 32.618 32.500 0.068 0.000 0.743 7 K HN 0.421 nan 8.250 nan 0.000 0.458 8 G N -0.039 108.854 108.800 0.154 0.000 2.796 8 G HA2 0.099 4.060 3.960 0.002 0.000 0.210 8 G HA3 0.099 4.060 3.960 0.002 0.000 0.210 8 G C 0.121 174.925 174.900 -0.160 0.000 1.146 8 G CA -0.054 45.058 45.100 0.020 0.000 0.779 8 G HN -0.014 nan 8.290 nan 0.000 0.535 9 F N -0.607 119.379 119.950 0.060 0.000 2.588 9 F HA 0.625 5.153 4.527 0.002 0.000 0.314 9 F C -0.489 175.406 175.800 0.158 0.000 1.069 9 F CA -1.599 56.440 58.000 0.065 0.000 0.931 9 F CB 1.907 40.923 39.000 0.027 0.000 1.260 9 F HN 0.152 nan 8.300 nan 0.000 0.465 10 Y N -0.811 119.613 120.300 0.207 0.000 2.605 10 Y HA 0.775 5.327 4.550 0.002 0.000 0.343 10 Y C -1.502 174.511 175.900 0.189 0.000 1.036 10 Y CA -1.708 56.486 58.100 0.156 0.000 1.065 10 Y CB 1.384 39.896 38.460 0.086 0.000 1.288 10 Y HN 0.427 nan 8.280 nan 0.000 0.481 11 K N 1.780 122.295 120.400 0.193 0.000 2.207 11 K HA 0.467 4.789 4.320 0.002 0.000 0.255 11 K C -1.424 175.293 176.600 0.195 0.000 0.941 11 K CA -0.952 55.408 56.287 0.122 0.000 0.825 11 K CB 2.144 34.731 32.500 0.145 0.000 1.119 11 K HN 0.829 nan 8.250 nan 0.000 0.430 12 Q N 1.920 121.819 119.800 0.166 0.000 2.320 12 Q HA 0.177 4.518 4.340 0.002 0.000 0.272 12 Q C -1.839 174.275 176.000 0.190 0.000 1.023 12 Q CA -0.667 55.251 55.803 0.192 0.000 0.855 12 Q CB 1.955 30.833 28.738 0.233 0.000 1.367 12 Q HN 0.539 nan 8.270 nan 0.000 0.406 13 D N 1.602 122.088 120.400 0.144 0.000 2.312 13 D HA 0.372 5.014 4.640 0.002 0.000 0.252 13 D C -1.131 175.212 176.300 0.072 0.000 1.150 13 D CA 0.217 54.300 54.000 0.137 0.000 0.870 13 D CB 1.283 42.141 40.800 0.098 0.000 1.153 13 D HN 0.123 nan 8.370 nan 0.000 0.457 14 V N 4.027 123.984 119.914 0.071 0.000 2.525 14 V HA 0.306 4.427 4.120 0.002 0.000 0.299 14 V C 0.415 176.518 176.094 0.014 0.000 1.034 14 V CA -1.026 61.231 62.300 -0.071 0.000 0.863 14 V CB 1.574 33.136 31.823 -0.434 0.000 0.999 14 V HN 0.820 nan 8.190 nan 0.000 0.423 15 N N 3.276 121.940 118.700 -0.060 0.000 2.725 15 N HA -0.304 4.438 4.740 0.002 0.000 0.251 15 N C 0.964 176.457 175.510 -0.029 0.000 1.031 15 N CA 1.089 54.057 53.050 -0.137 0.000 0.720 15 N CB -0.330 37.943 38.487 -0.356 0.000 0.930 15 N HN 1.411 nan 8.380 nan 0.000 0.543 16 K N -2.854 117.551 120.400 0.008 0.000 3.193 16 K HA -0.231 4.090 4.320 0.002 0.000 0.294 16 K C 0.051 176.695 176.600 0.072 0.000 1.185 16 K CA 2.300 58.605 56.287 0.030 0.000 0.866 16 K CB -2.481 30.020 32.500 0.001 0.000 1.227 16 K HN 0.567 nan 8.250 nan 0.000 0.467 17 T N -0.174 114.469 114.554 0.148 0.000 2.829 17 T HA 0.738 5.090 4.350 0.002 0.000 0.280 17 T C 0.245 175.132 174.700 0.312 0.000 0.999 17 T CA 0.031 62.252 62.100 0.202 0.000 0.983 17 T CB 1.789 70.819 68.868 0.269 0.000 0.968 17 T HN 1.157 nan 8.240 nan 0.000 0.446 18 A N 2.647 125.587 122.820 0.200 0.000 2.354 18 A HA 0.562 4.884 4.320 0.002 0.000 0.281 18 A C -1.141 176.606 177.584 0.272 0.000 1.174 18 A CA -0.492 51.679 52.037 0.224 0.000 0.828 18 A CB -0.046 19.028 19.000 0.123 0.000 1.099 18 A HN 0.784 nan 8.150 nan 0.000 0.516 19 W N 0.690 122.059 121.300 0.115 0.000 2.606 19 W HA 0.576 5.238 4.660 0.002 0.000 0.332 19 W C 0.264 176.828 176.519 0.075 0.000 1.052 19 W CA -0.307 57.141 57.345 0.172 0.000 1.223 19 W CB 1.488 31.031 29.460 0.137 0.000 1.383 19 W HN 0.706 nan 8.180 nan 0.000 0.524 20 E N 3.676 124.034 120.200 0.262 0.000 2.220 20 E HA 0.491 4.843 4.350 0.002 0.000 0.256 20 E C -1.518 175.101 176.600 0.032 0.000 0.881 20 E CA -0.305 56.162 56.400 0.110 0.000 0.766 20 E CB 0.725 30.520 29.700 0.158 0.000 1.187 20 E HN 0.443 nan 8.360 nan 0.000 0.419 21 L N 5.050 126.205 121.223 -0.112 0.000 2.354 21 L HA 0.584 4.925 4.340 0.002 0.000 0.269 21 L C -2.303 174.407 176.870 -0.266 0.000 1.005 21 L CA -2.627 52.115 54.840 -0.163 0.000 0.819 21 L CB 2.045 43.961 42.059 -0.238 0.000 1.311 21 L HN 0.452 nan 8.230 nan 0.000 0.423 22 P HA 0.067 nan 4.420 nan 0.000 0.269 22 P C -0.133 177.023 177.300 -0.240 0.000 1.209 22 P CA -0.150 62.430 63.100 -0.867 0.000 0.776 22 P CB 0.621 31.751 31.700 -0.950 0.000 0.876 23 K N 0.470 120.761 120.400 -0.182 0.000 2.211 23 K HA -0.112 4.209 4.320 0.002 0.000 0.203 23 K C 1.887 178.432 176.600 -0.093 0.000 1.050 23 K CA 1.365 57.659 56.287 0.012 0.000 0.945 23 K CB -0.444 32.026 32.500 -0.051 0.000 0.732 23 K HN 0.469 nan 8.250 nan 0.000 0.451 24 T N -0.086 114.313 114.554 -0.258 0.000 2.929 24 T HA -0.119 4.233 4.350 0.002 0.000 0.271 24 T C -0.190 174.305 174.700 -0.342 0.000 1.085 24 T CA 0.823 62.714 62.100 -0.348 0.000 1.125 24 T CB -0.053 68.516 68.868 -0.498 0.000 0.874 24 T HN 0.019 nan 8.240 nan 0.000 0.494 25 Y N 2.356 122.656 120.300 -0.001 0.000 2.454 25 Y HA 0.486 5.037 4.550 0.003 0.000 0.345 25 Y C 0.334 176.317 175.900 0.138 0.000 0.970 25 Y CA -1.692 56.437 58.100 0.050 0.000 1.204 25 Y CB 0.464 38.952 38.460 0.046 0.000 1.122 25 Y HN -0.010 nan 8.280 nan 0.000 0.514 26 V N -1.047 118.984 119.914 0.195 0.000 3.096 26 V HA 0.662 4.784 4.120 0.002 0.000 0.319 26 V C 0.402 176.546 176.094 0.083 0.000 1.103 26 V CA -1.459 60.909 62.300 0.113 0.000 1.016 26 V CB 1.589 33.399 31.823 -0.022 0.000 1.090 26 V HN 0.703 nan 8.190 nan 0.000 0.449 27 S N 1.172 116.898 115.700 0.044 0.000 3.524 27 S HA -0.094 4.377 4.470 0.002 0.000 0.377 27 S C -1.961 172.633 174.600 -0.011 0.000 0.949 27 S CA 0.671 58.875 58.200 0.007 0.000 1.264 27 S CB -1.967 61.218 63.200 -0.025 0.000 0.918 27 S HN 1.024 nan 8.310 nan 0.000 0.517 28 P HA 0.265 nan 4.420 nan 0.000 0.271 28 P C -0.334 176.869 177.300 -0.162 0.000 1.226 28 P CA 0.266 63.296 63.100 -0.117 0.000 0.765 28 P CB 0.657 32.249 31.700 -0.181 0.000 0.835 29 T N 2.987 117.439 114.554 -0.171 0.000 2.841 29 T HA 0.158 4.509 4.350 0.002 0.000 0.285 29 T C -0.252 174.384 174.700 -0.105 0.000 0.991 29 T CA -0.406 61.625 62.100 -0.115 0.000 0.966 29 T CB 0.542 69.359 68.868 -0.085 0.000 0.962 29 T HN 0.439 nan 8.240 nan 0.000 0.438 30 H N 3.027 122.011 119.070 -0.143 0.000 3.034 30 H HA 0.144 4.702 4.556 0.003 0.000 0.324 30 H C -0.014 175.299 175.328 -0.024 0.000 1.015 30 H CA 0.414 56.405 56.048 -0.095 0.000 1.429 30 H CB 0.702 30.429 29.762 -0.058 0.000 1.429 30 H HN 0.357 nan 8.280 nan 0.000 0.585 31 V N 4.137 123.722 119.914 -0.550 0.000 3.013 31 V HA 0.287 4.409 4.120 0.002 0.000 0.238 31 V C 1.095 176.893 176.094 -0.492 0.000 1.161 31 V CA 0.895 62.988 62.300 -0.344 0.000 1.170 31 V CB 0.827 32.602 31.823 -0.080 0.000 0.917 31 V HN 0.990 nan 8.190 nan 0.000 0.478 32 G N -1.198 107.215 108.800 -0.645 0.000 2.399 32 G HA2 0.527 4.488 3.960 0.002 0.000 0.293 32 G HA3 0.527 4.488 3.960 0.002 0.000 0.293 32 G C -1.586 173.282 174.900 -0.054 0.000 1.427 32 G CA -0.052 44.884 45.100 -0.274 0.000 0.798 32 G HN -0.017 nan 8.290 nan 0.000 0.511 33 S N -1.692 114.038 115.700 0.050 0.000 2.546 33 S HA 0.888 5.360 4.470 0.002 0.000 0.274 33 S C 0.182 174.790 174.600 0.013 0.000 1.121 33 S CA 0.126 58.373 58.200 0.079 0.000 0.887 33 S CB 1.817 65.100 63.200 0.137 0.000 1.094 33 S HN 1.591 nan 8.310 nan 0.000 0.474 34 G N 0.364 109.154 108.800 -0.018 0.000 3.022 34 G HA2 0.649 4.610 3.960 0.002 0.000 0.284 34 G HA3 0.649 4.610 3.960 0.002 0.000 0.284 34 G C 0.680 175.500 174.900 -0.134 0.000 1.375 34 G CA -0.014 45.043 45.100 -0.072 0.000 0.902 34 G HN 0.814 nan 8.290 nan 0.000 0.538 35 A N -1.315 121.331 122.820 -0.290 0.000 1.972 35 A HA 0.071 4.393 4.320 0.002 0.000 0.219 35 A C 1.718 179.068 177.584 -0.390 0.000 1.169 35 A CA 1.626 53.406 52.037 -0.429 0.000 0.635 35 A CB -0.517 18.036 19.000 -0.746 0.000 0.810 35 A HN 0.581 nan 8.150 nan 0.000 0.446 36 Y N -1.256 119.004 120.300 -0.066 0.000 2.458 36 Y HA 0.445 4.996 4.550 0.002 0.000 0.254 36 Y C 1.291 177.104 175.900 -0.144 0.000 1.120 36 Y CA -0.127 57.893 58.100 -0.133 0.000 1.282 36 Y CB 0.181 38.459 38.460 -0.304 0.000 1.109 36 Y HN 0.369 nan 8.280 nan 0.000 0.526 37 G N -0.735 108.050 108.800 -0.025 0.000 2.506 37 G HA2 0.474 4.435 3.960 0.002 0.000 0.292 37 G HA3 0.474 4.435 3.960 0.002 0.000 0.292 37 G C -1.461 173.417 174.900 -0.037 0.000 1.425 37 G CA -0.593 44.449 45.100 -0.096 0.000 0.788 37 G HN 0.038 nan 8.290 nan 0.000 0.490 38 S N -1.506 114.189 115.700 -0.009 0.000 2.570 38 S HA 0.824 5.295 4.470 0.002 0.000 0.286 38 S C -1.024 173.742 174.600 0.277 0.000 1.099 38 S CA -0.814 57.476 58.200 0.150 0.000 0.913 38 S CB 2.039 65.404 63.200 0.274 0.000 1.085 38 S HN 1.111 nan 8.310 nan 0.000 0.480 39 V N 1.017 121.065 119.914 0.224 0.000 2.495 39 V HA 0.555 4.677 4.120 0.002 0.000 0.298 39 V C -0.354 175.793 176.094 0.087 0.000 1.031 39 V CA -0.585 61.834 62.300 0.199 0.000 0.871 39 V CB 1.149 33.011 31.823 0.065 0.000 0.988 39 V HN 1.162 nan 8.190 nan 0.000 0.432 40 C N 3.001 122.335 119.300 0.056 0.000 2.529 40 C HA 0.757 5.219 4.460 0.002 0.000 0.329 40 C C 0.696 175.657 174.990 -0.049 0.000 1.194 40 C CA -0.613 58.297 59.018 -0.180 0.000 1.779 40 C CB 1.953 29.315 27.740 -0.630 0.000 2.322 40 C HN 1.007 nan 8.230 nan 0.000 0.500 41 S N 1.747 117.403 115.700 -0.073 0.000 2.616 41 S HA 0.879 5.351 4.470 0.002 0.000 0.277 41 S C -0.478 174.048 174.600 -0.124 0.000 1.234 41 S CA -0.267 57.872 58.200 -0.101 0.000 1.028 41 S CB 1.422 64.434 63.200 -0.314 0.000 0.988 41 S HN 1.369 nan 8.310 nan 0.000 0.522 42 A N 1.495 124.260 122.820 -0.091 0.000 2.594 42 A HA 0.714 5.035 4.320 0.002 0.000 0.291 42 A C -1.223 176.367 177.584 0.010 0.000 1.105 42 A CA -0.888 51.138 52.037 -0.018 0.000 0.694 42 A CB 1.009 20.044 19.000 0.059 0.000 1.291 42 A HN 0.723 nan 8.150 nan 0.000 0.410 43 I N 1.759 122.361 120.570 0.054 0.000 2.354 43 I HA 0.255 4.426 4.170 0.002 0.000 0.292 43 I C -0.524 175.672 176.117 0.132 0.000 0.989 43 I CA -0.281 61.050 61.300 0.052 0.000 1.188 43 I CB 1.381 39.382 38.000 0.000 0.000 1.342 43 I HN 0.681 nan 8.210 nan 0.000 0.457 44 D N 6.726 127.215 120.400 0.147 0.000 2.344 44 D HA 0.006 4.647 4.640 0.002 0.000 0.253 44 D C 1.270 177.561 176.300 -0.015 0.000 1.255 44 D CA -0.041 54.007 54.000 0.079 0.000 0.894 44 D CB 0.922 41.790 40.800 0.114 0.000 1.067 44 D HN 0.586 nan 8.370 nan 0.000 0.492 45 K N 3.846 124.207 120.400 -0.065 0.000 2.362 45 K HA -0.106 4.215 4.320 0.002 0.000 0.200 45 K C 1.392 177.953 176.600 -0.066 0.000 1.046 45 K CA 0.532 56.780 56.287 -0.064 0.000 0.952 45 K CB 0.177 32.630 32.500 -0.078 0.000 0.753 45 K HN 0.237 nan 8.250 nan 0.000 0.466 46 R N 0.714 121.165 120.500 -0.082 0.000 2.120 46 R HA -0.074 4.268 4.340 0.002 0.000 0.234 46 R C 2.052 178.331 176.300 -0.036 0.000 1.123 46 R CA 1.888 57.949 56.100 -0.065 0.000 0.975 46 R CB -0.020 30.234 30.300 -0.077 0.000 0.866 46 R HN 0.522 nan 8.270 nan 0.000 0.446 47 S N -3.055 112.632 115.700 -0.022 0.000 2.628 47 S HA 0.218 4.689 4.470 0.002 0.000 0.246 47 S C 1.305 175.904 174.600 -0.003 0.000 1.062 47 S CA 0.267 58.464 58.200 -0.005 0.000 1.028 47 S CB 1.433 64.640 63.200 0.011 0.000 0.985 47 S HN 0.395 nan 8.310 nan 0.000 0.551 48 G N 1.429 110.225 108.800 -0.006 0.000 2.179 48 G HA2 -0.226 3.735 3.960 0.002 0.000 0.260 48 G HA3 -0.226 3.735 3.960 0.002 0.000 0.260 48 G C -0.212 174.688 174.900 0.001 0.000 0.977 48 G CA 0.260 45.357 45.100 -0.007 0.000 0.641 48 G HN 0.590 nan 8.290 nan 0.000 0.533 49 E N 0.512 120.723 120.200 0.018 0.000 2.366 49 E HA 0.338 4.689 4.350 0.002 0.000 0.266 49 E C 0.269 176.886 176.600 0.028 0.000 1.051 49 E CA -0.401 56.017 56.400 0.029 0.000 0.884 49 E CB 1.140 30.871 29.700 0.051 0.000 1.006 49 E HN 0.296 nan 8.360 nan 0.000 0.417 50 K N 1.781 122.180 120.400 -0.002 0.000 2.249 50 K HA 0.209 4.531 4.320 0.002 0.000 0.280 50 K C -0.401 176.222 176.600 0.038 0.000 1.033 50 K CA -0.375 55.871 56.287 -0.070 0.000 0.946 50 K CB 0.700 33.046 32.500 -0.258 0.000 1.005 50 K HN 0.342 nan 8.250 nan 0.000 0.469 51 V N -0.100 119.838 119.914 0.041 0.000 3.074 51 V HA 0.860 4.981 4.120 0.002 0.000 0.314 51 V C -0.900 175.279 176.094 0.142 0.000 1.117 51 V CA -1.141 61.235 62.300 0.126 0.000 1.014 51 V CB 1.646 33.535 31.823 0.109 0.000 1.057 51 V HN 0.801 nan 8.190 nan 0.000 0.438 52 A N 2.843 125.784 122.820 0.202 0.000 2.305 52 A HA 0.902 5.224 4.320 0.002 0.000 0.322 52 A C -0.570 177.078 177.584 0.107 0.000 1.187 52 A CA -0.664 51.492 52.037 0.198 0.000 0.825 52 A CB 0.461 19.586 19.000 0.209 0.000 1.164 52 A HN 0.898 nan 8.150 nan 0.000 0.498 53 I N 1.883 122.534 120.570 0.135 0.000 2.436 53 I HA 0.349 4.520 4.170 0.002 0.000 0.289 53 I C -0.026 176.282 176.117 0.318 0.000 1.010 53 I CA -0.448 60.972 61.300 0.200 0.000 1.098 53 I CB 2.069 40.238 38.000 0.281 0.000 1.266 53 I HN 0.666 nan 8.210 nan 0.000 0.434 54 K N 6.890 127.379 120.400 0.148 0.000 2.240 54 K HA 0.330 4.651 4.320 0.002 0.000 0.271 54 K C -0.565 175.902 176.600 -0.223 0.000 1.018 54 K CA -0.700 55.606 56.287 0.033 0.000 0.874 54 K CB 1.173 33.628 32.500 -0.076 0.000 1.098 54 K HN 0.487 nan 8.250 nan 0.000 0.458 55 K N 6.378 126.519 120.400 -0.431 0.000 2.248 55 K HA 0.147 4.469 4.320 0.002 0.000 0.281 55 K C -0.258 175.906 176.600 -0.727 0.000 1.054 55 K CA -0.674 55.011 56.287 -1.003 0.000 0.903 55 K CB 0.588 32.147 32.500 -1.568 0.000 1.077 55 K HN 0.519 nan 8.250 nan 0.000 0.474 56 L N 3.195 123.903 121.223 -0.858 0.000 2.453 56 L HA 0.042 4.383 4.340 0.002 0.000 0.272 56 L C 0.100 176.674 176.870 -0.494 0.000 1.182 56 L CA 0.555 54.993 54.840 -0.670 0.000 0.858 56 L CB 1.107 42.590 42.059 -0.960 0.000 1.120 56 L HN 0.707 nan 8.230 nan 0.000 0.474 57 S N 4.996 120.530 115.700 -0.276 0.000 2.411 57 S HA 0.281 4.752 4.470 0.002 0.000 0.304 57 S C 0.425 174.937 174.600 -0.146 0.000 1.098 57 S CA -0.556 57.533 58.200 -0.185 0.000 1.068 57 S CB 0.075 63.227 63.200 -0.079 0.000 1.032 57 S HN 0.494 nan 8.310 nan 0.000 0.511 58 R N 1.784 122.154 120.500 -0.217 0.000 3.092 58 R HA -0.137 4.204 4.340 0.002 0.000 0.245 58 R C -2.005 174.166 176.300 -0.216 0.000 0.881 58 R CA 0.215 56.191 56.100 -0.207 0.000 0.614 58 R CB -1.020 29.163 30.300 -0.194 0.000 1.128 58 R HN 0.488 nan 8.270 nan 0.000 0.483 59 P HA -0.141 nan 4.420 nan 0.000 0.226 59 P C 0.315 177.391 177.300 -0.374 0.000 1.153 59 P CA 1.228 64.092 63.100 -0.393 0.000 0.777 59 P CB 0.139 31.403 31.700 -0.727 0.000 0.794 60 F N 0.419 120.400 119.950 0.051 0.000 2.730 60 F HA 0.236 4.765 4.527 0.003 0.000 0.295 60 F C 2.167 177.977 175.800 0.018 0.000 1.143 60 F CA -0.604 57.429 58.000 0.056 0.000 1.367 60 F CB -0.881 38.141 39.000 0.037 0.000 0.970 60 F HN -0.007 nan 8.300 nan 0.000 0.514 61 Q N 0.324 120.147 119.800 0.037 0.000 2.311 61 Q HA 0.081 4.423 4.340 0.002 0.000 0.203 61 Q C 0.384 176.368 176.000 -0.026 0.000 0.954 61 Q CA 0.897 56.660 55.803 -0.067 0.000 0.885 61 Q CB 0.182 28.753 28.738 -0.278 0.000 0.963 61 Q HN 0.311 nan 8.270 nan 0.000 0.471 62 S N -1.580 114.156 115.700 0.060 0.000 2.587 62 S HA 0.219 4.691 4.470 0.002 0.000 0.269 62 S C -0.189 174.538 174.600 0.212 0.000 1.154 62 S CA -0.802 57.470 58.200 0.119 0.000 0.824 62 S CB 1.336 64.592 63.200 0.093 0.000 1.118 62 S HN 0.186 nan 8.310 nan 0.000 0.462 63 E N 0.371 120.696 120.200 0.208 0.000 2.110 63 E HA -0.045 4.307 4.350 0.002 0.000 0.193 63 E C 1.455 178.117 176.600 0.103 0.000 0.988 63 E CA 1.449 57.995 56.400 0.242 0.000 0.804 63 E CB -0.395 29.473 29.700 0.278 0.000 0.745 63 E HN 0.620 nan 8.360 nan 0.000 0.458 64 I N 0.138 120.791 120.570 0.139 0.000 2.179 64 I HA -0.264 3.908 4.170 0.002 0.000 0.242 64 I C 1.994 178.139 176.117 0.048 0.000 1.088 64 I CA 1.230 62.579 61.300 0.081 0.000 1.357 64 I CB -0.247 37.846 38.000 0.156 0.000 1.051 64 I HN 0.062 nan 8.210 nan 0.000 0.409 65 F N 0.736 120.675 119.950 -0.019 0.000 2.134 65 F HA -0.223 4.306 4.527 0.003 0.000 0.299 65 F C 2.615 178.357 175.800 -0.096 0.000 1.097 65 F CA 1.313 59.294 58.000 -0.032 0.000 1.264 65 F CB -0.384 38.622 39.000 0.010 0.000 1.001 65 F HN 0.008 nan 8.300 nan 0.000 0.479 66 A N -0.200 122.703 122.820 0.139 0.000 1.873 66 A HA -0.219 4.102 4.320 0.002 0.000 0.215 66 A C 2.159 179.650 177.584 -0.155 0.000 1.186 66 A CA 1.759 53.879 52.037 0.139 0.000 0.616 66 A CB -0.704 18.549 19.000 0.422 0.000 0.823 66 A HN 0.326 nan 8.150 nan 0.000 0.442 67 K N -0.430 119.583 120.400 -0.646 0.000 2.057 67 K HA -0.178 4.144 4.320 0.002 0.000 0.207 67 K C 2.343 178.687 176.600 -0.426 0.000 1.049 67 K CA 1.508 57.129 56.287 -1.110 0.000 0.931 67 K CB -0.204 31.538 32.500 -1.263 0.000 0.714 67 K HN 0.433 nan 8.250 nan 0.000 0.440 68 R N 0.120 120.445 120.500 -0.291 0.000 2.081 68 R HA -0.119 4.223 4.340 0.002 0.000 0.235 68 R C 2.162 178.257 176.300 -0.343 0.000 1.131 68 R CA 1.362 57.236 56.100 -0.376 0.000 0.960 68 R CB -0.314 29.663 30.300 -0.538 0.000 0.856 68 R HN 0.280 nan 8.270 nan 0.000 0.436 69 A N 0.224 122.926 122.820 -0.197 0.000 1.908 69 A HA -0.243 4.079 4.320 0.002 0.000 0.218 69 A C 2.008 179.660 177.584 0.113 0.000 1.181 69 A CA 1.482 53.508 52.037 -0.018 0.000 0.627 69 A CB -0.935 18.136 19.000 0.119 0.000 0.818 69 A HN 0.620 nan 8.150 nan 0.000 0.445 70 Y N 0.334 120.631 120.300 -0.005 0.000 2.097 70 Y HA -0.248 4.304 4.550 0.003 0.000 0.282 70 Y C 2.550 178.442 175.900 -0.014 0.000 1.152 70 Y CA 2.407 60.535 58.100 0.046 0.000 1.136 70 Y CB -0.433 38.076 38.460 0.081 0.000 0.975 70 Y HN 0.302 nan 8.280 nan 0.000 0.498 71 R N 0.419 120.812 120.500 -0.179 0.000 2.096 71 R HA -0.197 4.145 4.340 0.002 0.000 0.235 71 R C 2.433 178.551 176.300 -0.303 0.000 1.127 71 R CA 1.750 57.686 56.100 -0.273 0.000 0.968 71 R CB -0.428 29.665 30.300 -0.345 0.000 0.861 71 R HN 0.601 nan 8.270 nan 0.000 0.440 72 E N 0.205 120.204 120.200 -0.335 0.000 2.058 72 E HA -0.244 4.108 4.350 0.002 0.000 0.194 72 E C 1.917 178.395 176.600 -0.203 0.000 0.997 72 E CA 1.425 57.631 56.400 -0.324 0.000 0.801 72 E CB -0.120 29.387 29.700 -0.322 0.000 0.746 72 E HN 0.293 nan 8.360 nan 0.000 0.450 73 L N 0.663 121.816 121.223 -0.117 0.000 2.046 73 L HA -0.145 4.196 4.340 0.002 0.000 0.208 73 L C 2.229 179.074 176.870 -0.042 0.000 1.077 73 L CA 1.394 56.209 54.840 -0.041 0.000 0.747 73 L CB -0.640 41.431 42.059 0.020 0.000 0.896 73 L HN 0.223 nan 8.230 nan 0.000 0.432 74 L N -0.963 120.189 121.223 -0.118 0.000 2.017 74 L HA -0.196 4.145 4.340 0.002 0.000 0.208 74 L C 2.413 179.431 176.870 0.247 0.000 1.073 74 L CA 1.798 56.652 54.840 0.024 0.000 0.745 74 L CB -0.681 41.325 42.059 -0.089 0.000 0.894 74 L HN 0.265 nan 8.230 nan 0.000 0.432 75 L N -1.945 119.308 121.223 0.051 0.000 1.994 75 L HA -0.252 4.089 4.340 0.002 0.000 0.208 75 L C 2.351 179.291 176.870 0.116 0.000 1.071 75 L CA 0.726 55.505 54.840 -0.103 0.000 0.745 75 L CB -0.662 41.171 42.059 -0.377 0.000 0.892 75 L HN 0.207 nan 8.230 nan 0.000 0.431 76 L N -0.106 121.139 121.223 0.036 0.000 2.079 76 L HA -0.221 4.120 4.340 0.002 0.000 0.210 76 L C 2.471 179.451 176.870 0.183 0.000 1.081 76 L CA 1.715 56.614 54.840 0.099 0.000 0.752 76 L CB -0.923 41.138 42.059 0.002 0.000 0.896 76 L HN 0.196 nan 8.230 nan 0.000 0.433 77 K N -1.730 118.794 120.400 0.207 0.000 2.097 77 K HA -0.203 4.118 4.320 0.002 0.000 0.205 77 K C 2.113 178.887 176.600 0.290 0.000 1.050 77 K CA 1.222 57.679 56.287 0.284 0.000 0.938 77 K CB -0.150 32.522 32.500 0.286 0.000 0.718 77 K HN 0.335 nan 8.250 nan 0.000 0.442 78 H N -0.283 118.929 119.070 0.237 0.000 2.436 78 H HA 0.089 4.647 4.556 0.002 0.000 0.294 78 H C 0.086 175.563 175.328 0.249 0.000 1.048 78 H CA 0.647 56.852 56.048 0.261 0.000 1.353 78 H CB 0.336 30.345 29.762 0.412 0.000 1.414 78 H HN -0.099 nan 8.280 nan 0.000 0.536 79 M N 1.461 121.213 119.600 0.253 0.000 2.162 79 M HA 0.203 4.684 4.480 0.002 0.000 0.356 79 M C -0.691 175.678 176.300 0.115 0.000 1.303 79 M CA 0.146 55.598 55.300 0.253 0.000 1.116 79 M CB 1.436 34.185 32.600 0.249 0.000 1.632 79 M HN 0.270 nan 8.290 nan 0.000 0.469 80 Q N 3.287 123.115 119.800 0.047 0.000 2.932 80 Q HA 0.349 4.690 4.340 0.002 0.000 0.248 80 Q C -1.330 174.445 176.000 -0.374 0.000 0.982 80 Q CA -0.138 55.609 55.803 -0.095 0.000 0.730 80 Q CB 1.349 30.077 28.738 -0.017 0.000 1.249 80 Q HN 0.817 nan 8.270 nan 0.000 0.476 81 H N -1.339 117.407 119.070 -0.541 0.000 3.038 81 H HA 0.145 4.702 4.556 0.002 0.000 0.362 81 H C 0.446 175.569 175.328 -0.342 0.000 1.167 81 H CA -0.111 55.556 56.048 -0.634 0.000 1.197 81 H CB 1.470 30.534 29.762 -1.162 0.000 1.840 81 H HN 0.056 nan 8.280 nan 0.000 0.540 82 E N 1.640 121.572 120.200 -0.447 0.000 2.265 82 E HA -0.121 4.230 4.350 0.002 0.000 0.196 82 E C 0.375 176.946 176.600 -0.048 0.000 0.996 82 E CA 1.542 57.820 56.400 -0.203 0.000 0.832 82 E CB -0.301 29.253 29.700 -0.243 0.000 0.756 82 E HN 0.668 nan 8.360 nan 0.000 0.491 83 N N -0.633 118.160 118.700 0.155 0.000 2.238 83 N HA 0.148 4.890 4.740 0.002 0.000 0.222 83 N C -0.998 174.478 175.510 -0.057 0.000 1.133 83 N CA -0.129 52.932 53.050 0.018 0.000 0.854 83 N CB 1.515 39.979 38.487 -0.038 0.000 1.041 83 N HN -0.003 nan 8.380 nan 0.000 0.510 84 V N 1.359 121.247 119.914 -0.044 0.000 2.577 84 V HA 0.308 4.430 4.120 0.002 0.000 0.303 84 V C -0.270 175.846 176.094 0.035 0.000 1.042 84 V CA -1.068 61.188 62.300 -0.074 0.000 0.872 84 V CB 2.003 33.687 31.823 -0.232 0.000 0.998 84 V HN 0.048 nan 8.190 nan 0.000 0.423 85 I N 4.155 124.807 120.570 0.137 0.000 2.648 85 I HA 0.567 4.738 4.170 0.002 0.000 0.284 85 I C 0.778 176.981 176.117 0.143 0.000 1.153 85 I CA 1.245 62.612 61.300 0.111 0.000 1.426 85 I CB 0.634 38.686 38.000 0.086 0.000 1.381 85 I HN 0.772 nan 8.210 nan 0.000 0.571 86 G N 6.599 115.454 108.800 0.092 0.000 2.798 86 G HA2 0.526 4.487 3.960 0.002 0.000 0.286 86 G HA3 0.526 4.487 3.960 0.002 0.000 0.286 86 G C -1.571 173.385 174.900 0.094 0.000 1.389 86 G CA -0.882 44.283 45.100 0.109 0.000 0.894 86 G HN 0.570 nan 8.290 nan 0.000 0.488 87 L N 1.065 122.363 121.223 0.125 0.000 2.275 87 L HA 0.356 4.698 4.340 0.002 0.000 0.288 87 L C 0.970 177.955 176.870 0.191 0.000 1.046 87 L CA -0.588 54.316 54.840 0.106 0.000 0.805 87 L CB 1.654 43.756 42.059 0.072 0.000 1.193 87 L HN 0.461 nan 8.230 nan 0.000 0.426 88 L N 1.892 123.206 121.223 0.151 0.000 2.249 88 L HA 0.182 4.524 4.340 0.002 0.000 0.207 88 L C 0.004 177.044 176.870 0.284 0.000 1.090 88 L CA 0.662 55.636 54.840 0.222 0.000 0.802 88 L CB 0.054 42.221 42.059 0.180 0.000 0.947 88 L HN 0.614 nan 8.230 nan 0.000 0.453 89 D N -1.505 118.939 120.400 0.073 0.000 2.685 89 D HA 0.418 5.059 4.640 0.002 0.000 0.236 89 D C -1.415 174.725 176.300 -0.267 0.000 1.233 89 D CA -0.177 53.794 54.000 -0.047 0.000 0.760 89 D CB 2.373 43.347 40.800 0.290 0.000 1.410 89 D HN -0.226 nan 8.370 nan 0.000 0.439 90 V N 0.722 120.393 119.914 -0.405 0.000 2.789 90 V HA 0.942 5.063 4.120 0.002 0.000 0.311 90 V C -0.565 175.601 176.094 0.120 0.000 1.073 90 V CA -0.941 61.247 62.300 -0.186 0.000 0.921 90 V CB 1.414 33.084 31.823 -0.255 0.000 1.009 90 V HN 0.564 nan 8.190 nan 0.000 0.426 91 F N -0.324 119.742 119.950 0.194 0.000 2.693 91 F HA 0.891 5.419 4.527 0.002 0.000 0.309 91 F C -0.701 175.341 175.800 0.403 0.000 1.129 91 F CA -0.740 57.418 58.000 0.262 0.000 0.948 91 F CB 1.755 40.941 39.000 0.310 0.000 1.315 91 F HN 0.631 nan 8.300 nan 0.000 0.447 92 T N 0.957 115.846 114.554 0.558 0.000 2.893 92 T HA 0.546 4.897 4.350 0.002 0.000 0.291 92 T C -2.344 172.588 174.700 0.386 0.000 1.028 92 T CA -2.042 60.391 62.100 0.555 0.000 0.995 92 T CB 1.877 71.058 68.868 0.520 0.000 1.051 92 T HN 0.478 nan 8.240 nan 0.000 0.470 93 P HA 0.138 nan 4.420 nan 0.000 0.218 93 P C 0.248 177.392 177.300 -0.261 0.000 1.149 93 P CA 0.391 63.149 63.100 -0.570 0.000 0.817 93 P CB -0.171 31.344 31.700 -0.308 0.000 0.785 94 A N -0.132 122.729 122.820 0.068 0.000 2.540 94 A HA 0.089 4.411 4.320 0.002 0.000 0.239 94 A C 1.503 179.151 177.584 0.106 0.000 1.061 94 A CA 0.514 52.626 52.037 0.126 0.000 0.758 94 A CB -0.150 19.009 19.000 0.266 0.000 0.991 94 A HN 0.078 nan 8.150 nan 0.000 0.502 95 S N 0.205 115.952 115.700 0.078 0.000 2.501 95 S HA 0.149 4.621 4.470 0.002 0.000 0.220 95 S C 0.806 175.472 174.600 0.110 0.000 0.997 95 S CA 0.634 58.889 58.200 0.091 0.000 0.919 95 S CB -0.268 62.971 63.200 0.065 0.000 0.778 95 S HN 1.246 nan 8.310 nan 0.000 0.523 96 S N -0.267 115.468 115.700 0.058 0.000 2.625 96 S HA 0.512 4.984 4.470 0.002 0.000 0.271 96 S C 0.230 174.603 174.600 -0.379 0.000 1.161 96 S CA -0.808 57.360 58.200 -0.053 0.000 0.820 96 S CB 0.862 64.030 63.200 -0.053 0.000 1.137 96 S HN -0.017 nan 8.310 nan 0.000 0.470 97 L N 1.503 122.270 121.223 -0.759 0.000 2.046 97 L HA 0.159 4.501 4.340 0.002 0.000 0.208 97 L C 2.653 179.263 176.870 -0.433 0.000 1.077 97 L CA 1.803 56.081 54.840 -0.936 0.000 0.747 97 L CB -0.944 40.660 42.059 -0.758 0.000 0.896 97 L HN 0.896 nan 8.230 nan 0.000 0.432 98 R N -0.470 119.863 120.500 -0.278 0.000 2.119 98 R HA -0.230 4.112 4.340 0.002 0.000 0.246 98 R C 1.673 177.876 176.300 -0.161 0.000 1.146 98 R CA 1.935 57.935 56.100 -0.166 0.000 0.962 98 R CB -0.350 29.899 30.300 -0.085 0.000 0.863 98 R HN 0.577 nan 8.270 nan 0.000 0.442 99 N N -0.648 117.969 118.700 -0.138 0.000 2.214 99 N HA -0.035 4.706 4.740 0.002 0.000 0.214 99 N C -0.955 174.478 175.510 -0.129 0.000 1.132 99 N CA -0.358 52.678 53.050 -0.023 0.000 0.856 99 N CB 0.374 38.911 38.487 0.084 0.000 1.020 99 N HN -0.047 nan 8.380 nan 0.000 0.509 100 F N 1.483 121.099 119.950 -0.557 0.000 2.434 100 F HA 0.157 4.685 4.527 0.002 0.000 0.358 100 F C -0.553 174.907 175.800 -0.566 0.000 1.136 100 F CA -0.136 57.627 58.000 -0.394 0.000 1.157 100 F CB -0.083 38.710 39.000 -0.344 0.000 1.167 100 F HN 0.005 nan 8.300 nan 0.000 0.539 101 Y N 2.383 122.665 120.300 -0.030 0.000 2.448 101 Y HA 0.300 4.852 4.550 0.002 0.000 0.257 101 Y C 0.801 176.711 175.900 0.016 0.000 1.089 101 Y CA 0.321 58.407 58.100 -0.023 0.000 1.245 101 Y CB -0.221 38.257 38.460 0.029 0.000 1.282 101 Y HN 0.453 nan 8.280 nan 0.000 0.529 102 D N 0.630 121.139 120.400 0.182 0.000 2.857 102 D HA 0.636 5.277 4.640 0.002 0.000 0.227 102 D C -1.006 175.515 176.300 0.367 0.000 1.192 102 D CA -0.552 53.516 54.000 0.113 0.000 0.857 102 D CB 1.873 42.722 40.800 0.081 0.000 1.645 102 D HN 0.096 nan 8.370 nan 0.000 0.482 103 F N -1.060 118.804 119.950 -0.143 0.000 2.685 103 F HA 0.842 5.370 4.527 0.002 0.000 0.315 103 F C -2.038 173.442 175.800 -0.532 0.000 1.126 103 F CA -1.493 56.467 58.000 -0.067 0.000 0.950 103 F CB 1.593 40.733 39.000 0.234 0.000 1.360 103 F HN 0.370 nan 8.300 nan 0.000 0.469 104 Y N 1.575 121.621 120.300 -0.423 0.000 2.457 104 Y HA 0.687 5.238 4.550 0.002 0.000 0.343 104 Y C -0.987 174.609 175.900 -0.506 0.000 0.994 104 Y CA -1.145 56.558 58.100 -0.663 0.000 1.031 104 Y CB 2.222 40.037 38.460 -1.075 0.000 1.246 104 Y HN 0.579 nan 8.280 nan 0.000 0.449 105 L N 3.631 124.732 121.223 -0.203 0.000 2.322 105 L HA 0.750 5.091 4.340 0.002 0.000 0.281 105 L C -0.858 175.978 176.870 -0.056 0.000 1.014 105 L CA -1.077 53.691 54.840 -0.120 0.000 0.815 105 L CB 1.508 43.499 42.059 -0.113 0.000 1.247 105 L HN 0.309 nan 8.230 nan 0.000 0.421 106 V N 4.199 124.095 119.914 -0.029 0.000 2.417 106 V HA 0.564 4.685 4.120 0.002 0.000 0.291 106 V C 0.073 176.184 176.094 0.030 0.000 1.024 106 V CA -0.262 62.042 62.300 0.006 0.000 0.861 106 V CB 1.714 33.549 31.823 0.021 0.000 0.985 106 V HN 0.748 nan 8.190 nan 0.000 0.436 107 M N 5.349 124.977 119.600 0.047 0.000 2.631 107 M HA 0.528 5.010 4.480 0.002 0.000 0.288 107 M C -2.844 173.510 176.300 0.090 0.000 1.260 107 M CA -1.879 53.457 55.300 0.059 0.000 0.842 107 M CB 2.997 35.617 32.600 0.034 0.000 1.743 107 M HN 0.301 nan 8.290 nan 0.000 0.461 108 P HA 0.026 nan 4.420 nan 0.000 0.266 108 P C -1.220 176.153 177.300 0.121 0.000 1.195 108 P CA 0.045 63.206 63.100 0.102 0.000 0.768 108 P CB 0.182 31.919 31.700 0.061 0.000 0.838 109 F N 4.236 124.198 119.950 0.019 0.000 2.427 109 F HA 0.409 4.938 4.527 0.003 0.000 0.352 109 F C -0.381 175.422 175.800 0.005 0.000 1.100 109 F CA -0.022 57.984 58.000 0.009 0.000 1.191 109 F CB 0.408 39.414 39.000 0.010 0.000 1.128 109 F HN 0.108 nan 8.300 nan 0.000 0.533 110 M N 5.814 124.907 119.600 -0.847 0.000 2.326 110 M HA 0.247 4.729 4.480 0.002 0.000 0.306 110 M C 0.836 176.527 176.300 -1.016 0.000 1.054 110 M CA -0.449 54.451 55.300 -0.667 0.000 0.922 110 M CB 0.999 33.404 32.600 -0.325 0.000 1.632 110 M HN 0.831 nan 8.290 nan 0.000 0.436 111 Q N 1.822 121.235 119.800 -0.645 0.000 2.124 111 Q HA -0.010 4.331 4.340 0.002 0.000 0.202 111 Q C 1.124 176.983 176.000 -0.235 0.000 0.977 111 Q CA 2.242 57.817 55.803 -0.379 0.000 0.850 111 Q CB 0.029 28.740 28.738 -0.046 0.000 0.901 111 Q HN 0.799 nan 8.270 nan 0.000 0.429 112 T N -1.734 112.702 114.554 -0.197 0.000 2.637 112 T HA 0.488 4.839 4.350 0.002 0.000 0.303 112 T C -1.972 172.664 174.700 -0.107 0.000 1.288 112 T CA 0.093 62.124 62.100 -0.115 0.000 1.040 112 T CB 1.438 70.274 68.868 -0.053 0.000 1.644 112 T HN 0.658 nan 8.240 nan 0.000 0.480 113 D N -0.373 119.986 120.400 -0.069 0.000 2.552 113 D HA 0.450 5.092 4.640 0.002 0.000 0.239 113 D C 1.048 177.329 176.300 -0.032 0.000 1.139 113 D CA -0.855 53.107 54.000 -0.063 0.000 0.914 113 D CB 0.614 41.371 40.800 -0.073 0.000 1.461 113 D HN 0.396 nan 8.370 nan 0.000 0.462 114 L N -0.453 120.748 121.223 -0.036 0.000 2.187 114 L HA -0.170 4.172 4.340 0.002 0.000 0.213 114 L C 2.231 179.104 176.870 0.005 0.000 1.100 114 L CA 1.162 56.003 54.840 0.001 0.000 0.765 114 L CB -0.323 41.706 42.059 -0.050 0.000 0.904 114 L HN 0.554 nan 8.230 nan 0.000 0.437 115 Q N 0.673 120.451 119.800 -0.037 0.000 2.181 115 Q HA -0.207 4.134 4.340 0.002 0.000 0.205 115 Q C 1.948 177.956 176.000 0.014 0.000 0.980 115 Q CA 1.574 57.362 55.803 -0.025 0.000 0.862 115 Q CB 0.002 28.713 28.738 -0.046 0.000 0.905 115 Q HN 0.271 nan 8.270 nan 0.000 0.429 116 K N -0.352 120.055 120.400 0.012 0.000 2.442 116 K HA -0.027 4.294 4.320 0.002 0.000 0.198 116 K C 1.159 177.782 176.600 0.038 0.000 1.042 116 K CA 0.643 56.941 56.287 0.018 0.000 0.958 116 K CB 0.316 32.819 32.500 0.004 0.000 0.766 116 K HN 0.339 nan 8.250 nan 0.000 0.474 117 I N 0.025 120.639 120.570 0.075 0.000 4.035 117 I HA 0.078 4.250 4.170 0.002 0.000 0.321 117 I C 0.734 176.957 176.117 0.178 0.000 1.289 117 I CA 0.007 61.372 61.300 0.108 0.000 1.236 117 I CB -0.429 37.671 38.000 0.166 0.000 1.076 117 I HN -0.003 nan 8.210 nan 0.000 0.418 118 M N 1.444 121.144 119.600 0.166 0.000 2.245 118 M HA 0.168 4.649 4.480 0.002 0.000 0.335 118 M C 1.475 177.856 176.300 0.134 0.000 1.155 118 M CA 1.231 56.632 55.300 0.168 0.000 1.055 118 M CB -0.395 32.272 32.600 0.113 0.000 1.670 118 M HN 0.484 nan 8.290 nan 0.000 0.447 119 G N 2.599 111.485 108.800 0.143 0.000 2.284 119 G HA2 -0.181 3.780 3.960 0.002 0.000 0.216 119 G HA3 -0.181 3.780 3.960 0.002 0.000 0.216 119 G C -0.016 174.944 174.900 0.100 0.000 1.009 119 G CA -0.503 44.658 45.100 0.102 0.000 0.625 119 G HN 0.543 nan 8.290 nan 0.000 0.501 120 L N 1.380 122.673 121.223 0.118 0.000 2.350 120 L HA 0.463 4.804 4.340 0.002 0.000 0.275 120 L C 0.598 177.566 176.870 0.164 0.000 1.099 120 L CA -0.660 54.219 54.840 0.066 0.000 0.808 120 L CB 1.091 43.114 42.059 -0.061 0.000 1.149 120 L HN -0.022 nan 8.230 nan 0.000 0.442 121 K N 2.667 123.132 120.400 0.108 0.000 2.312 121 K HA 0.333 4.654 4.320 0.002 0.000 0.287 121 K C -0.973 175.729 176.600 0.170 0.000 1.062 121 K CA -0.319 56.074 56.287 0.176 0.000 0.934 121 K CB 0.686 33.249 32.500 0.105 0.000 1.027 121 K HN 0.183 nan 8.250 nan 0.000 0.478 122 F N 1.156 121.125 119.950 0.031 0.000 2.384 122 F HA 0.061 4.588 4.527 0.001 0.000 0.338 122 F C 1.361 177.191 175.800 0.050 0.000 1.103 122 F CA -0.526 57.498 58.000 0.039 0.000 1.157 122 F CB 1.023 40.048 39.000 0.043 0.000 1.167 122 F HN 0.447 nan 8.300 nan 0.000 0.529 123 S N 1.593 117.411 115.700 0.197 0.000 2.579 123 S HA 0.060 4.531 4.470 0.002 0.000 0.275 123 S C 0.939 175.660 174.600 0.202 0.000 1.345 123 S CA -0.528 57.766 58.200 0.157 0.000 1.031 123 S CB 0.671 63.935 63.200 0.106 0.000 0.892 123 S HN 0.749 nan 8.310 nan 0.000 0.529 124 E N 1.164 121.468 120.200 0.174 0.000 2.153 124 E HA -0.202 4.150 4.350 0.002 0.000 0.194 124 E C 2.076 178.770 176.600 0.158 0.000 0.988 124 E CA 1.498 58.023 56.400 0.208 0.000 0.811 124 E CB -0.112 29.720 29.700 0.220 0.000 0.746 124 E HN 0.988 nan 8.360 nan 0.000 0.466 125 E N 1.343 121.633 120.200 0.149 0.000 2.106 125 E HA -0.178 4.174 4.350 0.002 0.000 0.192 125 E C 1.830 178.553 176.600 0.205 0.000 0.984 125 E CA 0.881 57.409 56.400 0.213 0.000 0.806 125 E CB -0.089 29.747 29.700 0.226 0.000 0.750 125 E HN 0.041 nan 8.360 nan 0.000 0.458 126 K N 0.523 121.039 120.400 0.193 0.000 2.057 126 K HA -0.060 4.261 4.320 0.002 0.000 0.206 126 K C 2.198 178.925 176.600 0.212 0.000 1.050 126 K CA 1.435 57.852 56.287 0.216 0.000 0.935 126 K CB -0.132 32.541 32.500 0.288 0.000 0.715 126 K HN 0.216 nan 8.250 nan 0.000 0.439 127 I N 1.317 122.021 120.570 0.223 0.000 2.179 127 I HA -0.326 3.846 4.170 0.002 0.000 0.242 127 I C 2.418 178.679 176.117 0.240 0.000 1.088 127 I CA 1.376 62.789 61.300 0.187 0.000 1.357 127 I CB -0.326 37.816 38.000 0.237 0.000 1.051 127 I HN 0.206 nan 8.210 nan 0.000 0.409 128 Q N -0.230 119.657 119.800 0.144 0.000 2.077 128 Q HA -0.290 4.051 4.340 0.002 0.000 0.206 128 Q C 2.255 178.376 176.000 0.200 0.000 0.989 128 Q CA 2.271 58.115 55.803 0.068 0.000 0.853 128 Q CB -0.449 28.207 28.738 -0.136 0.000 0.907 128 Q HN 0.499 nan 8.270 nan 0.000 0.418 129 Y N 0.923 121.025 120.300 -0.330 0.000 2.163 129 Y HA -0.151 4.400 4.550 0.002 0.000 0.288 129 Y C 1.812 177.610 175.900 -0.170 0.000 1.136 129 Y CA 1.201 58.946 58.100 -0.592 0.000 1.147 129 Y CB -0.243 37.601 38.460 -1.028 0.000 0.987 129 Y HN 0.007 nan 8.280 nan 0.000 0.509 130 L N -1.440 119.691 121.223 -0.154 0.000 2.056 130 L HA -0.181 4.160 4.340 0.002 0.000 0.207 130 L C 2.335 179.124 176.870 -0.134 0.000 1.078 130 L CA 1.038 55.756 54.840 -0.203 0.000 0.749 130 L CB -0.692 41.311 42.059 -0.094 0.000 0.901 130 L HN 0.019 nan 8.230 nan 0.000 0.433 131 V N -1.255 118.675 119.914 0.027 0.000 2.515 131 V HA -0.299 3.822 4.120 0.002 0.000 0.250 131 V C 2.212 178.274 176.094 -0.052 0.000 1.058 131 V CA 1.437 63.787 62.300 0.083 0.000 1.064 131 V CB -0.683 31.329 31.823 0.316 0.000 0.675 131 V HN 0.384 nan 8.190 nan 0.000 0.461 132 Y N 1.347 121.494 120.300 -0.255 0.000 2.165 132 Y HA -0.293 4.259 4.550 0.002 0.000 0.286 132 Y C 2.600 178.282 175.900 -0.363 0.000 1.155 132 Y CA 1.950 59.707 58.100 -0.572 0.000 1.164 132 Y CB -0.367 37.898 38.460 -0.324 0.000 0.978 132 Y HN 0.325 nan 8.280 nan 0.000 0.513 133 Q N -0.767 118.801 119.800 -0.388 0.000 2.079 133 Q HA -0.207 4.135 4.340 0.002 0.000 0.200 133 Q C 2.367 178.166 176.000 -0.335 0.000 0.974 133 Q CA 1.897 57.453 55.803 -0.412 0.000 0.840 133 Q CB -0.215 28.272 28.738 -0.417 0.000 0.898 133 Q HN 0.538 nan 8.270 nan 0.000 0.430 134 M N 0.290 119.728 119.600 -0.270 0.000 2.082 134 M HA -0.234 4.247 4.480 0.002 0.000 0.258 134 M C 2.141 178.290 176.300 -0.252 0.000 1.069 134 M CA 1.601 56.769 55.300 -0.222 0.000 1.102 134 M CB -0.413 32.092 32.600 -0.158 0.000 1.336 134 M HN 0.215 nan 8.290 nan 0.000 0.404 135 L N -0.396 120.661 121.223 -0.277 0.000 2.093 135 L HA -0.191 4.151 4.340 0.002 0.000 0.208 135 L C 2.505 179.183 176.870 -0.320 0.000 1.085 135 L CA 1.189 55.871 54.840 -0.263 0.000 0.755 135 L CB -0.635 41.277 42.059 -0.244 0.000 0.904 135 L HN 0.259 nan 8.230 nan 0.000 0.435 136 K N 0.164 120.307 120.400 -0.428 0.000 2.032 136 K HA -0.142 4.180 4.320 0.002 0.000 0.209 136 K C 2.165 178.477 176.600 -0.479 0.000 1.048 136 K CA 1.481 57.536 56.287 -0.386 0.000 0.927 136 K CB -0.555 31.727 32.500 -0.364 0.000 0.712 136 K HN 0.414 nan 8.250 nan 0.000 0.441 137 G N 1.394 109.909 108.800 -0.475 0.000 2.418 137 G HA2 -0.218 3.744 3.960 0.002 0.000 0.217 137 G HA3 -0.218 3.744 3.960 0.002 0.000 0.217 137 G C 1.390 176.019 174.900 -0.451 0.000 1.158 137 G CA 0.445 45.222 45.100 -0.539 0.000 0.771 137 G HN 0.033 nan 8.290 nan 0.000 0.545 138 L N 0.823 121.804 121.223 -0.405 0.000 2.056 138 L HA 0.078 4.420 4.340 0.002 0.000 0.207 138 L C 2.624 179.158 176.870 -0.560 0.000 1.078 138 L CA 1.611 56.121 54.840 -0.550 0.000 0.749 138 L CB -1.011 40.758 42.059 -0.482 0.000 0.901 138 L HN 0.282 nan 8.230 nan 0.000 0.433 139 K N -1.185 119.028 120.400 -0.311 0.000 2.044 139 K HA -0.286 4.035 4.320 0.002 0.000 0.210 139 K C 2.352 178.877 176.600 -0.125 0.000 1.049 139 K CA 1.874 58.075 56.287 -0.144 0.000 0.927 139 K CB -0.405 32.042 32.500 -0.088 0.000 0.713 139 K HN 0.190 nan 8.250 nan 0.000 0.443 140 Y N 1.967 122.069 120.300 -0.331 0.000 2.070 140 Y HA -0.265 4.287 4.550 0.002 0.000 0.280 140 Y C 2.063 177.829 175.900 -0.224 0.000 1.148 140 Y CA 2.362 60.289 58.100 -0.288 0.000 1.125 140 Y CB -0.301 37.858 38.460 -0.501 0.000 0.975 140 Y HN 0.223 nan 8.280 nan 0.000 0.492 141 I N -2.396 118.050 120.570 -0.208 0.000 2.286 141 I HA -0.270 3.902 4.170 0.002 0.000 0.248 141 I C 2.046 178.114 176.117 -0.083 0.000 1.115 141 I CA 1.982 63.139 61.300 -0.240 0.000 1.392 141 I CB -1.010 36.753 38.000 -0.395 0.000 1.065 141 I HN 0.254 nan 8.210 nan 0.000 0.418 142 H N 1.573 120.573 119.070 -0.117 0.000 2.387 142 H HA -0.136 4.421 4.556 0.002 0.000 0.299 142 H C 2.652 177.939 175.328 -0.068 0.000 1.099 142 H CA 1.429 57.442 56.048 -0.058 0.000 1.315 142 H CB -0.011 29.737 29.762 -0.025 0.000 1.380 142 H HN 0.583 nan 8.280 nan 0.000 0.513 143 S N 0.580 116.279 115.700 -0.002 0.000 2.442 143 S HA -0.049 4.423 4.470 0.002 0.000 0.236 143 S C 2.080 176.637 174.600 -0.072 0.000 1.007 143 S CA 0.650 58.816 58.200 -0.057 0.000 0.965 143 S CB 0.005 63.132 63.200 -0.121 0.000 0.773 143 S HN 0.427 nan 8.310 nan 0.000 0.504 144 A N 0.516 123.277 122.820 -0.097 0.000 2.275 144 A HA 0.595 4.917 4.320 0.002 0.000 0.212 144 A C 1.637 179.268 177.584 0.079 0.000 1.201 144 A CA 0.402 52.440 52.037 0.002 0.000 0.843 144 A CB -0.929 18.087 19.000 0.027 0.000 0.873 144 A HN 1.539 nan 8.150 nan 0.000 0.492 145 G N -1.452 107.387 108.800 0.065 0.000 2.132 145 G HA2 -0.147 3.815 3.960 0.002 0.000 0.228 145 G HA3 -0.147 3.815 3.960 0.002 0.000 0.228 145 G C -0.049 174.918 174.900 0.112 0.000 1.000 145 G CA 0.134 45.289 45.100 0.091 0.000 0.693 145 G HN 0.844 nan 8.290 nan 0.000 0.515 146 V N 0.089 120.058 119.914 0.092 0.000 2.555 146 V HA 0.750 4.871 4.120 0.002 0.000 0.302 146 V C 0.407 176.602 176.094 0.168 0.000 1.038 146 V CA -0.856 61.491 62.300 0.078 0.000 0.887 146 V CB 2.008 33.805 31.823 -0.042 0.000 0.991 146 V HN 0.224 nan 8.190 nan 0.000 0.434 147 V N 3.024 123.033 119.914 0.159 0.000 2.815 147 V HA 0.395 4.517 4.120 0.002 0.000 0.314 147 V C 0.749 176.964 176.094 0.201 0.000 1.064 147 V CA -0.389 62.049 62.300 0.231 0.000 0.952 147 V CB 1.835 33.738 31.823 0.134 0.000 1.020 147 V HN 0.978 nan 8.190 nan 0.000 0.439 148 H N 2.539 121.713 119.070 0.173 0.000 2.287 148 H HA 0.072 4.630 4.556 0.003 0.000 0.309 148 H C 1.870 177.243 175.328 0.076 0.000 1.059 148 H CA 1.895 58.021 56.048 0.130 0.000 1.357 148 H CB 0.360 30.189 29.762 0.111 0.000 1.409 148 H HN 0.669 nan 8.280 nan 0.000 0.515 149 R N -0.413 120.278 120.500 0.318 0.000 3.785 149 R HA -0.191 4.150 4.340 0.002 0.000 0.476 149 R C -0.726 175.686 176.300 0.187 0.000 0.905 149 R CA 1.430 57.634 56.100 0.174 0.000 1.412 149 R CB -1.300 29.033 30.300 0.056 0.000 2.077 149 R HN 0.419 nan 8.270 nan 0.000 0.504 150 D N 0.086 120.713 120.400 0.377 0.000 2.952 150 D HA 0.191 4.832 4.640 0.002 0.000 0.373 150 D C -0.797 175.502 176.300 -0.001 0.000 1.360 150 D CA -0.307 53.813 54.000 0.201 0.000 0.788 150 D CB 0.368 41.270 40.800 0.169 0.000 1.192 150 D HN 0.182 nan 8.370 nan 0.000 0.462 151 L N 2.115 123.179 121.223 -0.265 0.000 2.410 151 L HA 0.285 4.626 4.340 0.002 0.000 0.273 151 L C -0.030 176.687 176.870 -0.255 0.000 1.144 151 L CA 0.569 55.071 54.840 -0.564 0.000 0.863 151 L CB 0.258 42.070 42.059 -0.411 0.000 1.140 151 L HN 0.235 nan 8.230 nan 0.000 0.463 152 K N 3.498 123.699 120.400 -0.331 0.000 2.548 152 K HA 0.502 4.823 4.320 0.002 0.000 0.282 152 K C -2.662 173.663 176.600 -0.457 0.000 1.006 152 K CA -1.524 54.460 56.287 -0.504 0.000 0.892 152 K CB 1.134 33.396 32.500 -0.397 0.000 1.499 152 K HN -0.002 nan 8.250 nan 0.000 0.433 153 P HA -0.172 nan 4.420 nan 0.000 0.216 153 P C 1.236 178.415 177.300 -0.203 0.000 1.150 153 P CA 1.974 64.877 63.100 -0.328 0.000 0.843 153 P CB -0.071 31.453 31.700 -0.293 0.000 0.787 154 G N -0.919 107.769 108.800 -0.186 0.000 2.470 154 G HA2 -0.239 3.722 3.960 0.002 0.000 0.220 154 G HA3 -0.239 3.722 3.960 0.002 0.000 0.220 154 G C 1.276 176.121 174.900 -0.091 0.000 1.121 154 G CA 0.580 45.612 45.100 -0.112 0.000 0.766 154 G HN 0.350 nan 8.290 nan 0.000 0.553 155 N N -0.594 118.043 118.700 -0.105 0.000 2.398 155 N HA 0.211 4.953 4.740 0.002 0.000 0.188 155 N C -0.257 175.220 175.510 -0.055 0.000 1.122 155 N CA -0.250 52.771 53.050 -0.048 0.000 0.866 155 N CB 0.199 38.664 38.487 -0.036 0.000 0.970 155 N HN 0.186 nan 8.380 nan 0.000 0.462 156 L N 1.293 122.458 121.223 -0.096 0.000 2.301 156 L HA 0.511 4.853 4.340 0.002 0.000 0.278 156 L C -0.268 176.550 176.870 -0.086 0.000 1.022 156 L CA -0.808 53.975 54.840 -0.094 0.000 0.854 156 L CB 1.318 43.302 42.059 -0.125 0.000 1.226 156 L HN -0.055 nan 8.230 nan 0.000 0.429 157 A N 3.850 126.622 122.820 -0.080 0.000 2.363 157 A HA 0.710 5.031 4.320 0.002 0.000 0.270 157 A C -0.101 177.425 177.584 -0.096 0.000 1.121 157 A CA -0.354 51.626 52.037 -0.097 0.000 0.800 157 A CB 0.844 19.779 19.000 -0.109 0.000 1.052 157 A HN 0.561 nan 8.150 nan 0.000 0.493 158 V N 0.498 120.355 119.914 -0.095 0.000 3.078 158 V HA 0.828 4.950 4.120 0.002 0.000 0.311 158 V C -0.734 175.313 176.094 -0.077 0.000 1.138 158 V CA -0.926 61.330 62.300 -0.072 0.000 1.007 158 V CB 1.933 33.737 31.823 -0.031 0.000 1.045 158 V HN 1.115 nan 8.190 nan 0.000 0.432 159 N N 0.326 118.999 118.700 -0.046 0.000 2.619 159 N HA 0.381 5.122 4.740 0.002 0.000 0.294 159 N C 0.611 176.128 175.510 0.012 0.000 1.279 159 N CA -0.322 52.714 53.050 -0.024 0.000 0.867 159 N CB 0.860 39.340 38.487 -0.011 0.000 1.329 159 N HN 0.880 nan 8.380 nan 0.000 0.557 160 E N -1.469 118.746 120.200 0.025 0.000 2.268 160 E HA -0.148 4.203 4.350 0.002 0.000 0.195 160 E C -0.364 176.262 176.600 0.043 0.000 0.995 160 E CA 1.052 57.469 56.400 0.029 0.000 0.836 160 E CB -0.356 29.362 29.700 0.030 0.000 0.763 160 E HN 0.506 nan 8.360 nan 0.000 0.491 161 D N 0.296 120.731 120.400 0.057 0.000 2.319 161 D HA 0.059 4.701 4.640 0.002 0.000 0.230 161 D C 0.067 176.452 176.300 0.143 0.000 1.094 161 D CA 0.251 54.301 54.000 0.083 0.000 0.856 161 D CB -0.030 40.818 40.800 0.080 0.000 0.915 161 D HN 0.234 nan 8.370 nan 0.000 0.517 162 C N 1.305 120.674 119.300 0.115 0.000 4.331 162 C HA -0.177 4.284 4.460 0.002 0.000 0.293 162 C C 0.714 175.730 174.990 0.042 0.000 1.436 162 C CA -0.136 58.955 59.018 0.123 0.000 1.993 162 C CB -2.639 25.253 27.740 0.253 0.000 1.266 162 C HN 0.380 nan 8.230 nan 0.000 0.795 163 E N -0.430 119.789 120.200 0.033 0.000 2.354 163 E HA 0.540 4.892 4.350 0.002 0.000 0.269 163 E C -0.061 176.475 176.600 -0.106 0.000 1.036 163 E CA -0.041 56.331 56.400 -0.048 0.000 0.876 163 E CB 0.821 30.523 29.700 0.004 0.000 1.009 163 E HN 0.548 nan 8.360 nan 0.000 0.416 164 L N 2.523 123.650 121.223 -0.160 0.000 2.410 164 L HA 0.480 4.822 4.340 0.002 0.000 0.270 164 L C -1.385 175.413 176.870 -0.121 0.000 0.983 164 L CA -0.537 54.214 54.840 -0.149 0.000 0.822 164 L CB 1.152 43.092 42.059 -0.200 0.000 1.285 164 L HN 0.390 nan 8.230 nan 0.000 0.409 165 K N 5.162 125.507 120.400 -0.092 0.000 2.316 165 K HA 0.576 4.897 4.320 0.002 0.000 0.251 165 K C -1.180 175.394 176.600 -0.044 0.000 0.934 165 K CA -0.635 55.614 56.287 -0.063 0.000 0.802 165 K CB 2.577 35.053 32.500 -0.039 0.000 1.171 165 K HN 0.496 nan 8.250 nan 0.000 0.426 166 I N 4.036 124.596 120.570 -0.017 0.000 2.395 166 I HA 0.216 4.387 4.170 0.002 0.000 0.289 166 I C -0.251 175.975 176.117 0.182 0.000 1.023 166 I CA -0.515 60.817 61.300 0.054 0.000 1.350 166 I CB 0.479 38.499 38.000 0.033 0.000 1.409 166 I HN 0.274 nan 8.210 nan 0.000 0.507 167 L N 5.170 126.494 121.223 0.168 0.000 2.334 167 L HA 0.483 4.824 4.340 0.002 0.000 0.270 167 L C -0.050 176.889 176.870 0.116 0.000 1.018 167 L CA -0.715 54.192 54.840 0.111 0.000 0.811 167 L CB 1.071 43.138 42.059 0.013 0.000 1.271 167 L HN 0.579 nan 8.230 nan 0.000 0.443 168 D N 0.023 120.301 120.400 -0.203 0.000 2.981 168 D HA -0.204 4.438 4.640 0.002 0.000 0.223 168 D C -0.363 175.552 176.300 -0.642 0.000 1.151 168 D CA 1.003 54.795 54.000 -0.347 0.000 0.827 168 D CB -1.491 39.243 40.800 -0.111 0.000 1.101 168 D HN 0.376 nan 8.370 nan 0.000 0.426 169 F N -1.716 117.902 119.950 -0.553 0.000 2.403 169 F HA 0.523 5.051 4.527 0.002 0.000 0.320 169 F C 1.800 177.313 175.800 -0.478 0.000 1.176 169 F CA -0.235 57.320 58.000 -0.743 0.000 1.206 169 F CB 0.376 39.177 39.000 -0.332 0.000 1.235 169 F HN 0.022 nan 8.300 nan 0.000 0.565 170 G N 1.259 109.957 108.800 -0.171 0.000 2.175 170 G HA2 -0.295 3.666 3.960 0.002 0.000 0.265 170 G HA3 -0.295 3.666 3.960 0.002 0.000 0.265 170 G C 0.187 174.944 174.900 -0.239 0.000 0.979 170 G CA 0.552 45.561 45.100 -0.152 0.000 0.663 170 G HN 0.727 nan 8.290 nan 0.000 0.533 171 L N -0.479 120.567 121.223 -0.295 0.000 3.016 171 L HA 0.486 4.828 4.340 0.002 0.000 0.267 171 L C 2.557 179.364 176.870 -0.105 0.000 1.182 171 L CA 0.564 55.224 54.840 -0.299 0.000 0.997 171 L CB 0.154 41.938 42.059 -0.459 0.000 1.354 171 L HN 0.234 nan 8.230 nan 0.000 0.569 172 A N 0.686 123.467 122.820 -0.065 0.000 1.948 172 A HA -0.167 4.155 4.320 0.002 0.000 0.220 172 A C 2.045 179.627 177.584 -0.004 0.000 1.177 172 A CA 1.377 53.398 52.037 -0.026 0.000 0.636 172 A CB -0.333 18.654 19.000 -0.021 0.000 0.815 172 A HN 0.406 nan 8.150 nan 0.000 0.449 173 R N -0.467 120.058 120.500 0.041 0.000 2.404 173 R HA 0.153 4.494 4.340 0.002 0.000 0.236 173 R C -0.288 175.893 176.300 -0.198 0.000 1.044 173 R CA 0.080 56.156 56.100 -0.040 0.000 1.133 173 R CB -0.200 30.075 30.300 -0.042 0.000 1.142 173 R HN 0.656 nan 8.270 nan 0.000 0.512 184 V N 2.167 121.908 119.914 -0.288 0.000 2.409 184 V HA 0.554 4.676 4.120 0.002 0.000 0.291 184 V C 1.126 176.837 176.094 -0.638 0.000 1.020 184 V CA 0.700 62.661 62.300 -0.565 0.000 0.848 184 V CB 1.115 32.372 31.823 -0.943 0.000 0.990 184 V HN 0.571 nan 8.190 nan 0.000 0.430 185 T N 0.788 115.068 114.554 -0.457 0.000 3.003 185 T HA 0.264 4.615 4.350 0.002 0.000 0.261 185 T C 0.498 175.067 174.700 -0.218 0.000 1.003 185 T CA -0.295 61.665 62.100 -0.234 0.000 0.917 185 T CB 0.303 69.154 68.868 -0.029 0.000 1.084 185 T HN 0.529 nan 8.240 nan 0.000 0.522 186 R N 0.548 120.834 120.500 -0.357 0.000 2.513 186 R HA 0.469 4.811 4.340 0.002 0.000 0.301 186 R C -1.975 174.151 176.300 -0.291 0.000 0.968 186 R CA -0.609 55.400 56.100 -0.153 0.000 0.872 186 R CB 1.184 31.491 30.300 0.010 0.000 1.177 186 R HN 0.257 nan 8.270 nan 0.000 0.444 187 W N 2.519 123.737 121.300 -0.137 0.000 2.361 187 W HA 0.391 5.052 4.660 0.002 0.000 0.314 187 W C 0.114 176.559 176.519 -0.124 0.000 1.041 187 W CA -0.555 56.762 57.345 -0.047 0.000 1.241 187 W CB 0.603 30.138 29.460 0.125 0.000 1.279 187 W HN 0.653 nan 8.180 nan 0.000 0.436 188 Y N 0.467 120.964 120.300 0.329 0.000 2.430 188 Y HA 0.292 4.844 4.550 0.002 0.000 0.254 188 Y C 1.513 177.598 175.900 0.308 0.000 1.088 188 Y CA -0.543 57.747 58.100 0.317 0.000 1.267 188 Y CB 0.215 38.769 38.460 0.156 0.000 1.204 188 Y HN 0.071 nan 8.280 nan 0.000 0.515 189 R N 1.233 121.898 120.500 0.275 0.000 2.641 189 R HA 0.436 4.778 4.340 0.002 0.000 0.269 189 R C 0.285 176.561 176.300 -0.039 0.000 1.074 189 R CA -0.035 56.131 56.100 0.111 0.000 1.133 189 R CB 0.443 30.734 30.300 -0.014 0.000 1.029 189 R HN 0.142 nan 8.270 nan 0.000 0.488 190 A N 3.830 126.570 122.820 -0.134 0.000 2.462 190 A HA 0.143 4.464 4.320 0.002 0.000 0.243 190 A C -1.454 175.722 177.584 -0.680 0.000 1.076 190 A CA -1.220 50.501 52.037 -0.526 0.000 0.773 190 A CB 0.030 18.906 19.000 -0.206 0.000 1.010 190 A HN 0.554 nan 8.150 nan 0.000 0.493 191 P HA -0.215 nan 4.420 nan 0.000 0.216 191 P C 1.088 177.946 177.300 -0.737 0.000 1.150 191 P CA 1.623 64.258 63.100 -0.775 0.000 0.837 191 P CB 0.045 31.331 31.700 -0.690 0.000 0.786 192 E N 0.223 120.173 120.200 -0.415 0.000 2.268 192 E HA -0.069 4.283 4.350 0.002 0.000 0.195 192 E C 1.801 178.274 176.600 -0.212 0.000 0.995 192 E CA 0.967 57.239 56.400 -0.214 0.000 0.836 192 E CB -1.279 28.498 29.700 0.128 0.000 0.763 192 E HN 0.124 nan 8.360 nan 0.000 0.491 193 V N 1.465 121.229 119.914 -0.250 0.000 2.379 193 V HA -0.134 3.988 4.120 0.002 0.000 0.243 193 V C 2.571 178.507 176.094 -0.263 0.000 1.035 193 V CA 1.196 63.371 62.300 -0.208 0.000 1.035 193 V CB -0.396 31.326 31.823 -0.168 0.000 0.673 193 V HN 0.123 nan 8.190 nan 0.000 0.457 194 I N -0.084 120.252 120.570 -0.390 0.000 2.226 194 I HA -0.206 3.966 4.170 0.002 0.000 0.245 194 I C 1.894 177.779 176.117 -0.387 0.000 1.100 194 I CA 1.734 62.783 61.300 -0.418 0.000 1.374 194 I CB -0.159 37.383 38.000 -0.764 0.000 1.057 194 I HN 0.230 nan 8.210 nan 0.000 0.413 195 L N 0.027 120.941 121.223 -0.516 0.000 2.640 195 L HA 0.170 4.511 4.340 0.002 0.000 0.230 195 L C 0.811 177.500 176.870 -0.302 0.000 1.123 195 L CA -0.101 54.446 54.840 -0.488 0.000 0.900 195 L CB -0.168 41.386 42.059 -0.842 0.000 1.146 195 L HN 0.197 nan 8.230 nan 0.000 0.484 196 S N 0.021 115.583 115.700 -0.231 0.000 3.348 196 S HA -0.203 4.269 4.470 0.002 0.000 0.366 196 S C 0.365 175.022 174.600 0.095 0.000 0.953 196 S CA 0.975 59.146 58.200 -0.048 0.000 1.255 196 S CB -1.958 61.235 63.200 -0.012 0.000 0.906 196 S HN 0.765 nan 8.310 nan 0.000 0.495 197 W N -0.206 121.072 121.300 -0.037 0.000 3.278 197 W HA 0.760 5.421 4.660 0.001 0.000 0.308 197 W C 0.109 176.602 176.519 -0.043 0.000 1.253 197 W CA -1.409 55.910 57.345 -0.043 0.000 1.759 197 W CB -0.545 28.884 29.460 -0.052 0.000 1.093 197 W HN 0.485 nan 8.180 nan 0.000 0.648 198 M N 1.740 121.570 119.600 0.383 0.000 2.643 198 M HA 0.182 4.663 4.480 0.002 0.000 0.276 198 M C -0.313 176.085 176.300 0.164 0.000 1.200 198 M CA -0.842 54.578 55.300 0.201 0.000 0.863 198 M CB 1.144 33.822 32.600 0.129 0.000 1.711 198 M HN 0.128 nan 8.290 nan 0.000 0.492 199 H N 1.433 120.543 119.070 0.067 0.000 2.897 199 H HA 0.187 4.744 4.556 0.003 0.000 0.347 199 H C -1.791 173.560 175.328 0.039 0.000 1.068 199 H CA 0.195 56.232 56.048 -0.018 0.000 1.426 199 H CB -0.204 29.494 29.762 -0.107 0.000 1.410 199 H HN 0.615 nan 8.280 nan 0.000 0.597 200 Y N 2.149 122.480 120.300 0.051 0.000 2.419 200 Y HA 0.436 4.987 4.550 0.002 0.000 0.328 200 Y C -0.395 175.536 175.900 0.051 0.000 1.162 200 Y CA -1.180 56.923 58.100 0.005 0.000 1.174 200 Y CB 0.929 39.401 38.460 0.020 0.000 1.228 200 Y HN 0.826 nan 8.280 nan 0.000 0.473 201 N N -0.145 118.653 118.700 0.164 0.000 3.439 201 N HA 0.224 4.966 4.740 0.002 0.000 0.343 201 N C 0.074 175.645 175.510 0.101 0.000 1.597 201 N CA -0.896 52.225 53.050 0.119 0.000 0.733 201 N CB 0.517 39.044 38.487 0.066 0.000 1.973 201 N HN 0.707 nan 8.380 nan 0.000 0.646 202 Q N -0.922 118.860 119.800 -0.030 0.000 2.364 202 Q HA -0.058 4.283 4.340 0.002 0.000 0.207 202 Q C 0.730 176.641 176.000 -0.148 0.000 0.970 202 Q CA 1.636 57.285 55.803 -0.256 0.000 0.888 202 Q CB -0.424 27.959 28.738 -0.592 0.000 0.951 202 Q HN 0.856 nan 8.270 nan 0.000 0.469 203 T N -2.069 112.497 114.554 0.020 0.000 3.160 203 T HA -0.006 4.345 4.350 0.002 0.000 0.257 203 T C 1.872 176.684 174.700 0.186 0.000 1.147 203 T CA 0.617 62.794 62.100 0.128 0.000 1.064 203 T CB -0.486 68.467 68.868 0.141 0.000 0.949 203 T HN 0.217 nan 8.240 nan 0.000 0.526 204 V N 0.342 120.349 119.914 0.155 0.000 2.370 204 V HA -0.224 3.897 4.120 0.002 0.000 0.252 204 V C 2.067 178.299 176.094 0.230 0.000 1.068 204 V CA 2.159 64.560 62.300 0.170 0.000 1.061 204 V CB -0.856 31.036 31.823 0.114 0.000 0.656 204 V HN 0.348 nan 8.190 nan 0.000 0.455 205 D N 0.215 120.759 120.400 0.240 0.000 2.269 205 D HA 0.011 4.652 4.640 0.002 0.000 0.208 205 D C 2.147 178.580 176.300 0.221 0.000 0.963 205 D CA 1.032 55.176 54.000 0.241 0.000 0.864 205 D CB -0.016 40.960 40.800 0.295 0.000 0.936 205 D HN 0.437 nan 8.370 nan 0.000 0.505 206 I N 0.448 121.167 120.570 0.248 0.000 2.315 206 I HA -0.188 3.984 4.170 0.002 0.000 0.248 206 I C 2.331 178.585 176.117 0.229 0.000 1.117 206 I CA 0.559 61.984 61.300 0.207 0.000 1.404 206 I CB -1.108 37.013 38.000 0.202 0.000 1.071 206 I HN 0.249 nan 8.210 nan 0.000 0.419 207 W N 2.251 123.632 121.300 0.135 0.000 2.335 207 W HA -0.239 4.424 4.660 0.004 0.000 0.311 207 W C 2.469 179.094 176.519 0.178 0.000 1.213 207 W CA 1.929 59.372 57.345 0.163 0.000 1.274 207 W CB -0.349 29.209 29.460 0.163 0.000 1.148 207 W HN 0.113 nan 8.180 nan 0.000 0.498 208 S N 0.769 116.705 115.700 0.393 0.000 2.368 208 S HA -0.186 4.285 4.470 0.002 0.000 0.225 208 S C 1.885 176.567 174.600 0.136 0.000 1.030 208 S CA 1.673 60.052 58.200 0.298 0.000 0.999 208 S CB -0.806 62.526 63.200 0.221 0.000 0.844 208 S HN 0.125 nan 8.310 nan 0.000 0.459 209 V N 1.905 121.865 119.914 0.076 0.000 2.332 209 V HA -0.173 3.949 4.120 0.002 0.000 0.248 209 V C 2.666 178.746 176.094 -0.024 0.000 1.055 209 V CA 1.952 64.260 62.300 0.013 0.000 1.038 209 V CB -1.603 30.232 31.823 0.020 0.000 0.651 209 V HN 0.591 nan 8.190 nan 0.000 0.450 210 G N -1.001 107.764 108.800 -0.059 0.000 2.446 210 G HA2 -0.295 3.667 3.960 0.002 0.000 0.217 210 G HA3 -0.295 3.667 3.960 0.002 0.000 0.217 210 G C 1.725 176.528 174.900 -0.162 0.000 1.168 210 G CA 1.435 46.442 45.100 -0.156 0.000 0.771 210 G HN 0.552 nan 8.290 nan 0.000 0.551 211 C N 0.233 119.472 119.300 -0.102 0.000 2.425 211 C HA 0.079 4.541 4.460 0.002 0.000 0.277 211 C C 2.847 177.898 174.990 0.103 0.000 1.280 211 C CA 0.456 59.488 59.018 0.024 0.000 1.744 211 C CB -0.979 26.906 27.740 0.242 0.000 1.989 211 C HN 0.471 nan 8.230 nan 0.000 0.491 212 I N 0.471 121.106 120.570 0.109 0.000 2.233 212 I HA -0.233 3.938 4.170 0.002 0.000 0.243 212 I C 2.651 178.712 176.117 -0.094 0.000 1.093 212 I CA 1.532 62.853 61.300 0.035 0.000 1.380 212 I CB -0.477 37.484 38.000 -0.065 0.000 1.067 212 I HN 0.332 nan 8.210 nan 0.000 0.413 213 M N 0.977 120.502 119.600 -0.126 0.000 2.108 213 M HA -0.226 4.255 4.480 0.002 0.000 0.261 213 M C 2.430 178.581 176.300 -0.249 0.000 1.066 213 M CA 2.181 57.370 55.300 -0.186 0.000 1.107 213 M CB -0.141 32.356 32.600 -0.171 0.000 1.356 213 M HN 0.260 nan 8.290 nan 0.000 0.406 214 A N 0.150 122.805 122.820 -0.274 0.000 1.883 214 A HA -0.273 4.048 4.320 0.002 0.000 0.217 214 A C 1.959 179.453 177.584 -0.149 0.000 1.186 214 A CA 2.232 54.058 52.037 -0.351 0.000 0.624 214 A CB -1.001 17.861 19.000 -0.230 0.000 0.822 214 A HN 0.742 nan 8.150 nan 0.000 0.444 215 E N -0.872 119.287 120.200 -0.068 0.000 2.150 215 E HA -0.144 4.207 4.350 0.002 0.000 0.193 215 E C 2.021 178.607 176.600 -0.024 0.000 0.985 215 E CA 1.150 57.550 56.400 -0.001 0.000 0.814 215 E CB -0.173 29.572 29.700 0.075 0.000 0.752 215 E HN 0.684 nan 8.360 nan 0.000 0.466 216 M N 0.071 119.581 119.600 -0.150 0.000 2.175 216 M HA -0.123 4.358 4.480 0.002 0.000 0.264 216 M C 2.302 178.605 176.300 0.005 0.000 1.063 216 M CA 1.012 56.153 55.300 -0.265 0.000 1.119 216 M CB -0.063 32.136 32.600 -0.669 0.000 1.377 216 M HN 0.202 nan 8.290 nan 0.000 0.415 217 L N -0.227 120.965 121.223 -0.053 0.000 2.027 217 L HA -0.179 4.162 4.340 0.002 0.000 0.206 217 L C 2.668 179.570 176.870 0.053 0.000 1.074 217 L CA 1.813 56.647 54.840 -0.011 0.000 0.745 217 L CB -0.231 41.738 42.059 -0.151 0.000 0.898 217 L HN 0.440 nan 8.230 nan 0.000 0.433 218 T N -5.378 109.209 114.554 0.055 0.000 3.015 218 T HA 0.242 4.594 4.350 0.002 0.000 0.250 218 T C 1.435 176.187 174.700 0.087 0.000 1.057 218 T CA 0.458 62.611 62.100 0.089 0.000 1.066 218 T CB 0.679 69.622 68.868 0.125 0.000 0.959 218 T HN 0.447 nan 8.240 nan 0.000 0.488 219 G N 1.514 110.374 108.800 0.098 0.000 2.176 219 G HA2 -0.228 3.734 3.960 0.002 0.000 0.253 219 G HA3 -0.228 3.734 3.960 0.002 0.000 0.253 219 G C -0.109 174.840 174.900 0.082 0.000 0.979 219 G CA 0.208 45.371 45.100 0.105 0.000 0.641 219 G HN 0.701 nan 8.290 nan 0.000 0.530 220 K N 1.055 121.494 120.400 0.066 0.000 2.270 220 K HA 0.561 4.882 4.320 0.002 0.000 0.255 220 K C -0.029 176.592 176.600 0.036 0.000 0.936 220 K CA -0.567 55.748 56.287 0.046 0.000 0.809 220 K CB 1.639 34.153 32.500 0.023 0.000 1.131 220 K HN 0.062 nan 8.250 nan 0.000 0.427 221 T N 3.070 117.648 114.554 0.040 0.000 2.908 221 T HA -0.048 4.303 4.350 0.002 0.000 0.301 221 T C 1.218 175.877 174.700 -0.069 0.000 1.019 221 T CA -0.203 61.908 62.100 0.018 0.000 1.152 221 T CB 0.389 69.284 68.868 0.044 0.000 0.966 221 T HN 0.406 nan 8.240 nan 0.000 0.540 222 L N 3.033 124.157 121.223 -0.165 0.000 2.027 222 L HA 0.238 4.579 4.340 0.002 0.000 0.206 222 L C 0.118 176.641 176.870 -0.578 0.000 1.074 222 L CA 1.698 56.279 54.840 -0.430 0.000 0.745 222 L CB -0.216 41.483 42.059 -0.600 0.000 0.898 222 L HN 0.583 nan 8.230 nan 0.000 0.433 223 F N 0.655 120.631 119.950 0.045 0.000 2.366 223 F HA 0.475 5.004 4.527 0.005 0.000 0.366 223 F C 0.032 175.971 175.800 0.232 0.000 1.096 223 F CA -0.779 57.295 58.000 0.124 0.000 1.060 223 F CB 0.700 39.852 39.000 0.255 0.000 1.282 223 F HN -0.157 nan 8.300 nan 0.000 0.450 224 K N 2.541 123.132 120.400 0.318 0.000 2.541 224 K HA 0.803 5.125 4.320 0.002 0.000 0.250 224 K C -0.399 176.362 176.600 0.268 0.000 0.950 224 K CA -0.410 56.048 56.287 0.285 0.000 0.805 224 K CB 1.775 34.356 32.500 0.137 0.000 1.166 224 K HN 0.819 nan 8.250 nan 0.000 0.430 225 G N 2.374 111.389 108.800 0.359 0.000 2.343 225 G HA2 -0.043 3.918 3.960 0.002 0.000 0.289 225 G HA3 -0.043 3.918 3.960 0.002 0.000 0.289 225 G C -0.676 174.450 174.900 0.376 0.000 1.295 225 G CA -0.448 44.812 45.100 0.267 0.000 0.869 225 G HN 0.524 nan 8.290 nan 0.000 0.522 226 K N -0.607 119.940 120.400 0.245 0.000 2.116 226 K HA 0.091 4.412 4.320 0.002 0.000 0.203 226 K C 0.096 176.879 176.600 0.306 0.000 1.052 226 K CA 1.452 57.888 56.287 0.248 0.000 0.952 226 K CB -0.009 32.573 32.500 0.137 0.000 0.729 226 K HN 0.396 nan 8.250 nan 0.000 0.446 227 D N -1.018 119.472 120.400 0.151 0.000 2.492 227 D HA 0.062 4.703 4.640 0.002 0.000 0.248 227 D C 0.146 176.286 176.300 -0.267 0.000 1.101 227 D CA -0.592 53.398 54.000 -0.016 0.000 0.840 227 D CB 0.850 41.630 40.800 -0.033 0.000 1.209 227 D HN 0.102 nan 8.370 nan 0.000 0.524 228 Y N 3.741 123.562 120.300 -0.799 0.000 2.145 228 Y HA -0.150 4.402 4.550 0.004 0.000 0.286 228 Y C 1.644 177.157 175.900 -0.646 0.000 1.145 228 Y CA 1.293 58.670 58.100 -1.205 0.000 1.148 228 Y CB 0.069 37.552 38.460 -1.628 0.000 0.981 228 Y HN 0.524 nan 8.280 nan 0.000 0.507 229 L N 0.666 121.575 121.223 -0.523 0.000 2.079 229 L HA -0.250 4.091 4.340 0.002 0.000 0.210 229 L C 1.716 178.390 176.870 -0.326 0.000 1.081 229 L CA 2.168 56.717 54.840 -0.485 0.000 0.752 229 L CB -0.740 41.082 42.059 -0.395 0.000 0.896 229 L HN 0.226 nan 8.230 nan 0.000 0.433 230 D N -1.082 119.177 120.400 -0.234 0.000 2.144 230 D HA -0.162 4.479 4.640 0.002 0.000 0.199 230 D C 2.182 178.413 176.300 -0.116 0.000 0.984 230 D CA 0.900 54.830 54.000 -0.116 0.000 0.834 230 D CB -0.063 40.696 40.800 -0.069 0.000 0.955 230 D HN 0.400 nan 8.370 nan 0.000 0.465 231 Q N 0.073 119.751 119.800 -0.203 0.000 2.123 231 Q HA -0.032 4.309 4.340 0.002 0.000 0.199 231 Q C 2.311 178.286 176.000 -0.042 0.000 0.966 231 Q CA 0.247 55.993 55.803 -0.095 0.000 0.845 231 Q CB -0.576 28.136 28.738 -0.044 0.000 0.907 231 Q HN 0.276 nan 8.270 nan 0.000 0.439 232 L N 0.830 121.832 121.223 -0.369 0.000 2.017 232 L HA -0.148 4.193 4.340 0.002 0.000 0.208 232 L C 2.021 178.926 176.870 0.058 0.000 1.073 232 L CA 1.943 56.632 54.840 -0.251 0.000 0.745 232 L CB -0.992 40.683 42.059 -0.640 0.000 0.894 232 L HN 0.136 nan 8.230 nan 0.000 0.432 233 T N -0.534 114.059 114.554 0.065 0.000 2.665 233 T HA -0.237 4.115 4.350 0.002 0.000 0.268 233 T C 1.824 176.553 174.700 0.049 0.000 1.035 233 T CA 1.686 63.857 62.100 0.118 0.000 1.151 233 T CB -0.257 68.694 68.868 0.138 0.000 0.862 233 T HN 0.445 nan 8.240 nan 0.000 0.438 234 Q N 0.104 119.919 119.800 0.025 0.000 2.133 234 Q HA -0.126 4.215 4.340 0.002 0.000 0.208 234 Q C 2.393 178.380 176.000 -0.021 0.000 0.991 234 Q CA 1.227 57.027 55.803 -0.004 0.000 0.867 234 Q CB -0.398 28.331 28.738 -0.015 0.000 0.911 234 Q HN 0.460 nan 8.270 nan 0.000 0.417 235 I N 0.471 121.053 120.570 0.019 0.000 2.233 235 I HA -0.183 3.989 4.170 0.002 0.000 0.243 235 I C 2.413 178.531 176.117 0.001 0.000 1.093 235 I CA 0.927 62.214 61.300 -0.023 0.000 1.380 235 I CB -1.157 36.885 38.000 0.069 0.000 1.067 235 I HN 0.171 nan 8.210 nan 0.000 0.413 236 L N 0.228 121.494 121.223 0.072 0.000 2.141 236 L HA -0.173 4.169 4.340 0.002 0.000 0.209 236 L C 2.438 179.308 176.870 0.000 0.000 1.094 236 L CA 1.039 55.915 54.840 0.060 0.000 0.763 236 L CB -0.614 41.496 42.059 0.085 0.000 0.908 236 L HN 0.222 nan 8.230 nan 0.000 0.437 237 K N -0.228 120.161 120.400 -0.017 0.000 2.211 237 K HA -0.130 4.191 4.320 0.002 0.000 0.204 237 K C 1.950 178.526 176.600 -0.039 0.000 1.047 237 K CA 1.068 57.334 56.287 -0.033 0.000 0.935 237 K CB -0.001 32.479 32.500 -0.033 0.000 0.728 237 K HN 0.193 nan 8.250 nan 0.000 0.452 238 V N -0.415 119.466 119.914 -0.054 0.000 2.825 238 V HA -0.088 4.034 4.120 0.002 0.000 0.246 238 V C 1.971 178.035 176.094 -0.050 0.000 1.068 238 V CA 1.470 63.725 62.300 -0.075 0.000 1.088 238 V CB 0.513 32.251 31.823 -0.140 0.000 0.733 238 V HN 0.279 nan 8.190 nan 0.000 0.468 239 T N -1.368 113.171 114.554 -0.026 0.000 3.034 239 T HA 0.427 4.778 4.350 0.002 0.000 0.248 239 T C 0.879 175.627 174.700 0.079 0.000 1.040 239 T CA 1.083 63.212 62.100 0.050 0.000 1.107 239 T CB -0.007 68.894 68.868 0.056 0.000 0.932 239 T HN 0.795 nan 8.240 nan 0.000 0.474 240 G N 0.886 109.709 108.800 0.039 0.000 2.829 240 G HA2 -0.094 3.868 3.960 0.002 0.000 0.628 240 G HA3 -0.094 3.868 3.960 0.002 0.000 0.628 240 G C -0.400 174.519 174.900 0.032 0.000 1.412 240 G CA -0.517 44.598 45.100 0.024 0.000 0.864 240 G HN 1.164 nan 8.290 nan 0.000 0.544 241 V N -2.526 117.387 119.914 -0.002 0.000 3.046 241 V HA 0.976 5.097 4.120 0.002 0.000 0.316 241 V C -2.018 174.043 176.094 -0.054 0.000 1.104 241 V CA -1.543 60.736 62.300 -0.035 0.000 1.006 241 V CB 1.922 33.728 31.823 -0.029 0.000 1.058 241 V HN 0.977 nan 8.190 nan 0.000 0.440 242 P HA 0.396 nan 4.420 nan 0.000 0.274 242 P C 0.250 177.581 177.300 0.051 0.000 1.256 242 P CA 0.267 63.320 63.100 -0.078 0.000 0.795 242 P CB 0.823 32.394 31.700 -0.215 0.000 1.038 243 G N -0.435 108.406 108.800 0.070 0.000 2.666 243 G HA2 0.240 4.201 3.960 0.002 0.000 0.207 243 G HA3 0.240 4.201 3.960 0.002 0.000 0.207 243 G C 1.112 176.070 174.900 0.098 0.000 1.481 243 G CA 0.457 45.601 45.100 0.072 0.000 1.071 243 G HN 0.531 nan 8.290 nan 0.000 0.572 244 T N -2.931 111.655 114.554 0.053 0.000 2.867 244 T HA 0.031 4.382 4.350 0.002 0.000 0.268 244 T C 2.214 176.932 174.700 0.029 0.000 1.057 244 T CA 2.143 64.260 62.100 0.028 0.000 1.136 244 T CB -0.659 68.216 68.868 0.010 0.000 0.874 244 T HN 0.634 nan 8.240 nan 0.000 0.466 245 E N 0.766 120.999 120.200 0.054 0.000 2.153 245 E HA -0.009 4.343 4.350 0.002 0.000 0.194 245 E C 1.642 178.297 176.600 0.092 0.000 0.988 245 E CA 1.263 57.698 56.400 0.059 0.000 0.811 245 E CB -1.074 28.666 29.700 0.066 0.000 0.746 245 E HN 0.821 nan 8.360 nan 0.000 0.466 246 F N 0.166 120.095 119.950 -0.034 0.000 2.118 246 F HA -0.029 4.501 4.527 0.004 0.000 0.293 246 F C 2.438 178.177 175.800 -0.101 0.000 1.102 246 F CA 1.312 59.276 58.000 -0.061 0.000 1.247 246 F CB 0.005 38.965 39.000 -0.067 0.000 1.017 246 F HN 0.072 nan 8.300 nan 0.000 0.475 247 V N 0.970 120.748 119.914 -0.228 0.000 2.380 247 V HA -0.389 3.733 4.120 0.002 0.000 0.251 247 V C 2.885 178.805 176.094 -0.290 0.000 1.063 247 V CA 2.536 64.637 62.300 -0.332 0.000 1.055 247 V CB -1.853 29.899 31.823 -0.117 0.000 0.657 247 V HN 0.631 nan 8.190 nan 0.000 0.455 248 Q N -0.253 119.445 119.800 -0.172 0.000 2.226 248 Q HA -0.265 4.077 4.340 0.002 0.000 0.204 248 Q C 2.143 178.057 176.000 -0.143 0.000 0.975 248 Q CA 2.045 57.775 55.803 -0.123 0.000 0.866 248 Q CB -0.696 28.003 28.738 -0.065 0.000 0.915 248 Q HN 0.724 nan 8.270 nan 0.000 0.440 249 K N -0.606 119.674 120.400 -0.200 0.000 2.366 249 K HA 0.234 4.555 4.320 0.002 0.000 0.198 249 K C 0.329 176.805 176.600 -0.208 0.000 1.044 249 K CA -0.246 55.951 56.287 -0.150 0.000 0.973 249 K CB -0.047 32.400 32.500 -0.088 0.000 0.767 249 K HN 0.428 nan 8.250 nan 0.000 0.475 250 L N 2.998 123.997 121.223 -0.373 0.000 2.499 250 L HA -0.039 4.303 4.340 0.002 0.000 0.273 250 L C 0.985 177.767 176.870 -0.147 0.000 1.195 250 L CA -0.344 54.286 54.840 -0.351 0.000 0.882 250 L CB 0.219 41.986 42.059 -0.485 0.000 1.133 250 L HN 0.263 nan 8.230 nan 0.000 0.483 251 N N 0.647 119.315 118.700 -0.054 0.000 2.370 251 N HA -0.007 4.734 4.740 0.002 0.000 0.198 251 N C -0.547 174.966 175.510 0.005 0.000 1.156 251 N CA 0.047 53.096 53.050 -0.003 0.000 0.839 251 N CB 0.099 38.612 38.487 0.044 0.000 0.989 251 N HN 0.549 nan 8.380 nan 0.000 0.468 252 D N 0.060 120.454 120.400 -0.010 0.000 2.878 252 D HA 0.026 4.668 4.640 0.002 0.000 0.211 252 D C 0.252 176.549 176.300 -0.005 0.000 1.271 252 D CA -0.315 53.692 54.000 0.011 0.000 0.845 252 D CB 1.569 42.400 40.800 0.052 0.000 1.679 252 D HN 0.237 nan 8.370 nan 0.000 0.536 253 K N 1.819 122.218 120.400 -0.002 0.000 2.288 253 K HA 0.047 4.368 4.320 0.002 0.000 0.201 253 K C 1.407 178.018 176.600 0.018 0.000 1.048 253 K CA 1.023 57.308 56.287 -0.004 0.000 0.956 253 K CB 0.116 32.613 32.500 -0.004 0.000 0.746 253 K HN 0.172 nan 8.250 nan 0.000 0.461 254 A N 1.650 124.491 122.820 0.035 0.000 1.968 254 A HA 0.086 4.408 4.320 0.002 0.000 0.217 254 A C 2.427 180.076 177.584 0.107 0.000 1.169 254 A CA 1.316 53.389 52.037 0.061 0.000 0.638 254 A CB -0.579 18.450 19.000 0.049 0.000 0.812 254 A HN 0.474 nan 8.150 nan 0.000 0.446 255 A N -0.051 122.832 122.820 0.106 0.000 1.929 255 A HA -0.088 4.234 4.320 0.002 0.000 0.216 255 A C 2.064 179.687 177.584 0.065 0.000 1.176 255 A CA 1.674 53.809 52.037 0.163 0.000 0.628 255 A CB -0.340 18.767 19.000 0.178 0.000 0.816 255 A HN 0.519 nan 8.150 nan 0.000 0.444 256 K N 0.016 120.407 120.400 -0.015 0.000 2.057 256 K HA -0.079 4.243 4.320 0.002 0.000 0.207 256 K C 2.315 178.918 176.600 0.004 0.000 1.049 256 K CA 1.634 57.889 56.287 -0.054 0.000 0.931 256 K CB -0.179 32.282 32.500 -0.064 0.000 0.714 256 K HN 0.414 nan 8.250 nan 0.000 0.440 257 S N 0.218 115.945 115.700 0.045 0.000 2.383 257 S HA -0.157 4.314 4.470 0.002 0.000 0.227 257 S C 1.700 176.351 174.600 0.086 0.000 1.026 257 S CA 0.992 59.224 58.200 0.053 0.000 0.981 257 S CB -0.356 62.878 63.200 0.058 0.000 0.818 257 S HN 0.344 nan 8.310 nan 0.000 0.472 258 Y N 2.584 122.899 120.300 0.026 0.000 2.097 258 Y HA -0.172 4.380 4.550 0.003 0.000 0.282 258 Y C 1.951 177.881 175.900 0.050 0.000 1.152 258 Y CA 1.397 59.529 58.100 0.053 0.000 1.136 258 Y CB -0.389 38.136 38.460 0.109 0.000 0.975 258 Y HN 0.109 nan 8.280 nan 0.000 0.498 259 I N 0.703 121.272 120.570 -0.000 0.000 2.226 259 I HA -0.312 3.859 4.170 0.002 0.000 0.245 259 I C 2.280 178.344 176.117 -0.089 0.000 1.100 259 I CA 1.599 62.848 61.300 -0.085 0.000 1.374 259 I CB -1.498 36.528 38.000 0.043 0.000 1.057 259 I HN 0.437 nan 8.210 nan 0.000 0.413 260 Q N 0.457 120.227 119.800 -0.049 0.000 2.226 260 Q HA -0.166 4.176 4.340 0.002 0.000 0.204 260 Q C 2.186 178.152 176.000 -0.056 0.000 0.975 260 Q CA 1.912 57.692 55.803 -0.038 0.000 0.866 260 Q CB -0.164 28.561 28.738 -0.021 0.000 0.915 260 Q HN 0.600 nan 8.270 nan 0.000 0.440 261 S N -0.667 114.983 115.700 -0.084 0.000 2.561 261 S HA 0.015 4.487 4.470 0.002 0.000 0.225 261 S C 0.629 175.158 174.600 -0.117 0.000 0.977 261 S CA -0.064 58.085 58.200 -0.085 0.000 0.926 261 S CB 0.161 63.319 63.200 -0.070 0.000 0.769 261 S HN 0.030 nan 8.310 nan 0.000 0.533 262 L N 2.402 123.531 121.223 -0.157 0.000 2.375 262 L HA 0.587 4.929 4.340 0.002 0.000 0.268 262 L C -2.307 174.517 176.870 -0.076 0.000 1.058 262 L CA -2.436 52.319 54.840 -0.142 0.000 0.803 262 L CB 0.335 42.273 42.059 -0.202 0.000 1.212 262 L HN 0.006 nan 8.230 nan 0.000 0.451 263 P HA 0.022 nan 4.420 nan 0.000 0.264 263 P C -1.012 176.274 177.300 -0.023 0.000 1.193 263 P CA -0.136 62.945 63.100 -0.032 0.000 0.763 263 P CB 0.296 31.981 31.700 -0.024 0.000 0.810 264 Q N 1.950 121.741 119.800 -0.015 0.000 2.278 264 Q HA 0.356 4.698 4.340 0.002 0.000 0.257 264 Q C -0.278 175.720 176.000 -0.002 0.000 0.928 264 Q CA 0.090 55.888 55.803 -0.007 0.000 0.932 264 Q CB 0.945 29.680 28.738 -0.005 0.000 1.221 264 Q HN 0.343 nan 8.270 nan 0.000 0.434 265 T N 3.880 118.436 114.554 0.002 0.000 2.906 265 T HA 0.260 4.612 4.350 0.002 0.000 0.302 265 T C -1.521 173.181 174.700 0.004 0.000 1.002 265 T CA -0.993 61.111 62.100 0.006 0.000 0.988 265 T CB 1.526 70.405 68.868 0.017 0.000 0.972 265 T HN 0.331 nan 8.240 nan 0.000 0.447 266 P HA -0.052 nan 4.420 nan 0.000 0.213 266 P C 0.626 177.924 177.300 -0.003 0.000 1.170 266 P CA 1.018 64.118 63.100 0.001 0.000 0.898 266 P CB 0.189 31.890 31.700 0.002 0.000 0.787 267 R N 1.058 121.556 120.500 -0.003 0.000 2.338 267 R HA 0.368 4.710 4.340 0.002 0.000 0.317 267 R C 0.139 176.433 176.300 -0.009 0.000 0.968 267 R CA -0.773 55.321 56.100 -0.010 0.000 0.849 267 R CB -0.318 29.977 30.300 -0.009 0.000 1.128 267 R HN 0.127 nan 8.270 nan 0.000 0.448 268 K N 1.287 121.669 120.400 -0.030 0.000 2.382 268 K HA 0.108 4.430 4.320 0.002 0.000 0.275 268 K C -1.021 175.557 176.600 -0.036 0.000 1.009 268 K CA 0.153 56.419 56.287 -0.035 0.000 0.970 268 K CB 0.581 32.998 32.500 -0.138 0.000 0.934 268 K HN 0.762 nan 8.250 nan 0.000 0.479 269 D N 4.142 124.573 120.400 0.052 0.000 2.478 269 D HA 0.096 4.738 4.640 0.002 0.000 0.240 269 D C -0.540 175.922 176.300 0.271 0.000 1.364 269 D CA -0.374 53.677 54.000 0.086 0.000 0.987 269 D CB 0.361 41.198 40.800 0.061 0.000 1.328 269 D HN 0.487 nan 8.370 nan 0.000 0.584 270 F N 1.892 121.856 119.950 0.023 0.000 2.676 270 F HA 0.002 4.527 4.527 -0.002 0.000 0.300 270 F C 1.987 177.806 175.800 0.032 0.000 1.160 270 F CA -0.139 57.885 58.000 0.039 0.000 1.401 270 F CB 0.499 39.605 39.000 0.177 0.000 1.037 270 F HN 0.235 nan 8.300 nan 0.000 0.522 271 T N -0.520 114.139 114.554 0.175 0.000 2.777 271 T HA -0.233 4.119 4.350 0.002 0.000 0.266 271 T C 1.980 176.696 174.700 0.026 0.000 1.040 271 T CA 1.225 63.383 62.100 0.096 0.000 1.141 271 T CB -0.095 68.812 68.868 0.065 0.000 0.868 271 T HN 0.388 nan 8.240 nan 0.000 0.444 272 Q N 0.033 119.823 119.800 -0.017 0.000 2.123 272 Q HA 0.034 4.375 4.340 0.002 0.000 0.199 272 Q C 2.303 178.192 176.000 -0.185 0.000 0.966 272 Q CA 0.817 56.574 55.803 -0.078 0.000 0.845 272 Q CB -0.148 28.546 28.738 -0.073 0.000 0.907 272 Q HN 0.448 nan 8.270 nan 0.000 0.439 273 L N -0.376 120.655 121.223 -0.320 0.000 2.027 273 L HA -0.083 4.258 4.340 0.002 0.000 0.206 273 L C 0.065 176.443 176.870 -0.821 0.000 1.074 273 L CA 0.989 55.391 54.840 -0.731 0.000 0.745 273 L CB 0.202 41.544 42.059 -1.195 0.000 0.898 273 L HN 0.176 nan 8.230 nan 0.000 0.433 274 F N -0.556 119.341 119.950 -0.087 0.000 2.550 274 F HA 0.315 4.843 4.527 0.001 0.000 0.348 274 F C -1.572 174.217 175.800 -0.019 0.000 1.219 274 F CA -2.191 55.775 58.000 -0.057 0.000 1.203 274 F CB 0.107 39.076 39.000 -0.051 0.000 1.436 274 F HN -0.110 nan 8.300 nan 0.000 0.541 275 P HA -0.104 nan 4.420 nan 0.000 0.221 275 P C 1.217 178.562 177.300 0.075 0.000 1.150 275 P CA 1.292 64.430 63.100 0.064 0.000 0.800 275 P CB 0.345 32.060 31.700 0.025 0.000 0.787 276 R N -0.557 119.996 120.500 0.089 0.000 2.280 276 R HA 0.299 4.641 4.340 0.002 0.000 0.195 276 R C 0.975 177.319 176.300 0.073 0.000 0.935 276 R CA -0.057 56.087 56.100 0.073 0.000 1.033 276 R CB -0.094 30.247 30.300 0.068 0.000 0.964 276 R HN 0.083 nan 8.270 nan 0.000 0.489 277 A N 2.189 125.061 122.820 0.087 0.000 2.520 277 A HA 0.110 4.432 4.320 0.002 0.000 0.245 277 A C 0.670 178.280 177.584 0.042 0.000 1.072 277 A CA -0.048 52.013 52.037 0.040 0.000 0.761 277 A CB 0.219 19.226 19.000 0.012 0.000 1.004 277 A HN 0.355 nan 8.150 nan 0.000 0.499 278 S N 2.952 118.678 115.700 0.042 0.000 2.576 278 S HA 0.216 4.687 4.470 0.002 0.000 0.272 278 S C -1.660 172.960 174.600 0.034 0.000 1.352 278 S CA -0.381 57.853 58.200 0.057 0.000 1.021 278 S CB 0.215 63.477 63.200 0.104 0.000 0.887 278 S HN 0.484 nan 8.310 nan 0.000 0.542 279 P HA -0.153 nan 4.420 nan 0.000 0.215 279 P C 1.691 179.010 177.300 0.032 0.000 1.157 279 P CA 1.327 64.448 63.100 0.035 0.000 0.874 279 P CB 0.013 31.735 31.700 0.038 0.000 0.790 280 Q N -0.903 118.943 119.800 0.077 0.000 2.079 280 Q HA -0.082 4.260 4.340 0.002 0.000 0.200 280 Q C 2.253 178.176 176.000 -0.127 0.000 0.974 280 Q CA 1.709 57.597 55.803 0.142 0.000 0.840 280 Q CB -1.205 27.706 28.738 0.288 0.000 0.898 280 Q HN 0.195 nan 8.270 nan 0.000 0.430 281 A N 1.543 124.183 122.820 -0.299 0.000 1.865 281 A HA -0.157 4.165 4.320 0.002 0.000 0.217 281 A C 2.390 179.681 177.584 -0.488 0.000 1.191 281 A CA 2.297 53.872 52.037 -0.770 0.000 0.623 281 A CB -0.865 17.846 19.000 -0.481 0.000 0.826 281 A HN 0.381 nan 8.150 nan 0.000 0.444 282 A N -0.309 122.382 122.820 -0.216 0.000 1.877 282 A HA -0.214 4.108 4.320 0.002 0.000 0.216 282 A C 1.835 179.340 177.584 -0.133 0.000 1.186 282 A CA 2.224 54.217 52.037 -0.074 0.000 0.620 282 A CB -0.890 18.143 19.000 0.054 0.000 0.822 282 A HN 0.612 nan 8.150 nan 0.000 0.443 283 D N -0.855 119.473 120.400 -0.119 0.000 2.123 283 D HA -0.175 4.467 4.640 0.002 0.000 0.196 283 D C 1.784 177.979 176.300 -0.176 0.000 0.992 283 D CA 1.466 55.416 54.000 -0.084 0.000 0.833 283 D CB -0.134 40.715 40.800 0.082 0.000 0.954 283 D HN 0.262 nan 8.370 nan 0.000 0.455 284 L N 0.193 121.155 121.223 -0.436 0.000 2.017 284 L HA -0.046 4.295 4.340 0.002 0.000 0.208 284 L C 2.128 178.781 176.870 -0.362 0.000 1.073 284 L CA 1.447 55.904 54.840 -0.639 0.000 0.745 284 L CB -0.672 40.774 42.059 -1.020 0.000 0.894 284 L HN 0.218 nan 8.230 nan 0.000 0.432 285 L N -0.489 120.530 121.223 -0.340 0.000 2.013 285 L HA -0.296 4.045 4.340 0.002 0.000 0.212 285 L C 2.545 179.349 176.870 -0.111 0.000 1.073 285 L CA 1.855 56.596 54.840 -0.165 0.000 0.753 285 L CB -0.554 41.449 42.059 -0.093 0.000 0.890 285 L HN 0.383 nan 8.230 nan 0.000 0.432 286 E N -0.271 119.663 120.200 -0.443 0.000 2.118 286 E HA -0.257 4.095 4.350 0.002 0.000 0.195 286 E C 2.066 178.463 176.600 -0.340 0.000 0.992 286 E CA 1.266 57.164 56.400 -0.837 0.000 0.804 286 E CB 0.011 29.234 29.700 -0.795 0.000 0.741 286 E HN 0.439 nan 8.360 nan 0.000 0.458 287 K N -0.491 119.795 120.400 -0.190 0.000 2.314 287 K HA 0.119 4.441 4.320 0.002 0.000 0.198 287 K C 1.888 178.489 176.600 0.000 0.000 1.045 287 K CA 0.460 56.708 56.287 -0.066 0.000 0.988 287 K CB 0.274 32.766 32.500 -0.014 0.000 0.783 287 K HN 0.099 nan 8.250 nan 0.000 0.484 288 M N -0.080 119.507 119.600 -0.022 0.000 2.447 288 M HA 0.028 4.509 4.480 0.002 0.000 0.266 288 M C 0.139 176.464 176.300 0.042 0.000 1.120 288 M CA 0.560 55.877 55.300 0.029 0.000 1.166 288 M CB 0.302 32.893 32.600 -0.014 0.000 1.349 288 M HN -0.035 nan 8.290 nan 0.000 0.463 289 L N 2.133 123.336 121.223 -0.034 0.000 2.583 289 L HA 0.182 4.524 4.340 0.002 0.000 0.239 289 L C -0.124 176.870 176.870 0.206 0.000 1.347 289 L CA 0.365 55.103 54.840 -0.169 0.000 1.246 289 L CB -1.430 40.573 42.059 -0.092 0.000 1.496 289 L HN 0.070 nan 8.230 nan 0.000 0.413 290 E N -0.128 120.292 120.200 0.367 0.000 2.165 290 E HA 0.231 4.582 4.350 0.002 0.000 0.266 290 E C 0.553 177.393 176.600 0.401 0.000 0.889 290 E CA -0.465 56.113 56.400 0.297 0.000 0.756 290 E CB 1.246 31.037 29.700 0.152 0.000 1.131 290 E HN 0.123 nan 8.360 nan 0.000 0.411 291 L N 2.780 124.146 121.223 0.238 0.000 2.093 291 L HA 0.041 4.382 4.340 0.002 0.000 0.208 291 L C 0.565 177.442 176.870 0.012 0.000 1.085 291 L CA 1.430 56.317 54.840 0.079 0.000 0.755 291 L CB -0.308 41.603 42.059 -0.247 0.000 0.904 291 L HN 0.654 nan 8.230 nan 0.000 0.435 292 D N -0.664 119.676 120.400 -0.100 0.000 2.338 292 D HA 0.018 4.660 4.640 0.002 0.000 0.255 292 D C 1.513 177.909 176.300 0.159 0.000 1.237 292 D CA 0.244 54.322 54.000 0.130 0.000 0.883 292 D CB 1.335 42.200 40.800 0.107 0.000 1.087 292 D HN 0.066 nan 8.370 nan 0.000 0.485 293 V N 1.752 121.761 119.914 0.158 0.000 2.594 293 V HA -0.156 3.965 4.120 0.002 0.000 0.253 293 V C 1.136 177.286 176.094 0.092 0.000 1.069 293 V CA 1.395 63.748 62.300 0.088 0.000 1.082 293 V CB -0.191 31.607 31.823 -0.041 0.000 0.680 293 V HN 0.375 nan 8.190 nan 0.000 0.469 294 D N 0.117 120.587 120.400 0.117 0.000 2.323 294 D HA -0.011 4.631 4.640 0.002 0.000 0.209 294 D C 1.861 178.225 176.300 0.105 0.000 0.973 294 D CA 0.802 54.878 54.000 0.125 0.000 0.874 294 D CB 0.253 41.141 40.800 0.147 0.000 0.930 294 D HN 0.431 nan 8.370 nan 0.000 0.521 295 K N 0.282 120.744 120.400 0.104 0.000 2.308 295 K HA 0.113 4.434 4.320 0.002 0.000 0.197 295 K C 0.838 177.493 176.600 0.091 0.000 1.049 295 K CA -0.119 56.219 56.287 0.085 0.000 0.991 295 K CB 0.359 32.899 32.500 0.067 0.000 0.836 295 K HN -0.105 nan 8.250 nan 0.000 0.500 296 R N 1.353 121.923 120.500 0.116 0.000 2.585 296 R HA 0.008 4.349 4.340 0.002 0.000 0.275 296 R C -0.483 175.891 176.300 0.123 0.000 1.018 296 R CA 0.007 56.189 56.100 0.137 0.000 1.072 296 R CB 0.112 30.525 30.300 0.189 0.000 0.953 296 R HN 0.070 nan 8.270 nan 0.000 0.419 297 L N 3.603 124.897 121.223 0.119 0.000 2.485 297 L HA 0.030 4.371 4.340 0.002 0.000 0.275 297 L C 1.162 178.112 176.870 0.133 0.000 1.207 297 L CA 0.078 54.991 54.840 0.121 0.000 0.855 297 L CB 0.499 42.634 42.059 0.126 0.000 1.114 297 L HN 0.811 nan 8.230 nan 0.000 0.485 298 T N -0.587 114.043 114.554 0.126 0.000 2.788 298 T HA 0.359 4.711 4.350 0.002 0.000 0.280 298 T C 1.134 175.922 174.700 0.147 0.000 0.984 298 T CA -0.215 61.967 62.100 0.137 0.000 0.972 298 T CB 1.361 70.298 68.868 0.116 0.000 1.039 298 T HN 0.630 nan 8.240 nan 0.000 0.530 299 A N 0.728 123.647 122.820 0.165 0.000 1.877 299 A HA 0.202 4.524 4.320 0.002 0.000 0.216 299 A C 2.684 180.317 177.584 0.081 0.000 1.186 299 A CA 1.806 53.904 52.037 0.101 0.000 0.620 299 A CB -1.625 17.401 19.000 0.043 0.000 0.822 299 A HN 1.236 nan 8.150 nan 0.000 0.443 300 A N -0.723 122.150 122.820 0.088 0.000 1.908 300 A HA -0.248 4.073 4.320 0.002 0.000 0.218 300 A C 2.132 179.784 177.584 0.113 0.000 1.181 300 A CA 1.845 53.933 52.037 0.085 0.000 0.627 300 A CB -0.598 18.449 19.000 0.078 0.000 0.818 300 A HN 0.674 nan 8.150 nan 0.000 0.445 301 Q N -0.817 119.057 119.800 0.123 0.000 2.046 301 Q HA -0.051 4.290 4.340 0.002 0.000 0.200 301 Q C 2.433 178.550 176.000 0.196 0.000 0.975 301 Q CA 1.357 57.245 55.803 0.142 0.000 0.836 301 Q CB -0.385 28.429 28.738 0.126 0.000 0.896 301 Q HN 0.680 nan 8.270 nan 0.000 0.428 302 A N 0.803 123.746 122.820 0.206 0.000 1.972 302 A HA -0.147 4.174 4.320 0.002 0.000 0.219 302 A C 2.011 179.849 177.584 0.423 0.000 1.169 302 A CA 1.010 53.226 52.037 0.298 0.000 0.635 302 A CB -0.633 18.514 19.000 0.245 0.000 0.810 302 A HN 0.306 nan 8.150 nan 0.000 0.446 303 L N 0.028 121.407 121.223 0.260 0.000 2.265 303 L HA -0.129 4.212 4.340 0.002 0.000 0.215 303 L C 2.610 179.706 176.870 0.377 0.000 1.117 303 L CA 1.592 56.585 54.840 0.255 0.000 0.782 303 L CB -0.553 41.585 42.059 0.132 0.000 0.914 303 L HN 0.654 nan 8.230 nan 0.000 0.441 304 T N -4.906 109.837 114.554 0.314 0.000 3.129 304 T HA -0.077 4.275 4.350 0.002 0.000 0.251 304 T C 0.890 175.753 174.700 0.271 0.000 1.117 304 T CA -0.243 62.008 62.100 0.252 0.000 1.034 304 T CB -0.413 68.553 68.868 0.163 0.000 0.968 304 T HN 0.185 nan 8.240 nan 0.000 0.526 305 H N 2.584 121.836 119.070 0.303 0.000 2.764 305 H HA 0.165 4.722 4.556 0.001 0.000 0.341 305 H C -1.853 173.563 175.328 0.147 0.000 1.072 305 H CA -1.681 54.486 56.048 0.197 0.000 1.444 305 H CB 1.717 31.579 29.762 0.167 0.000 1.458 305 H HN -0.000 nan 8.280 nan 0.000 0.572 306 P HA -0.165 nan 4.420 nan 0.000 0.223 306 P C 1.324 178.705 177.300 0.134 0.000 1.144 306 P CA 0.678 63.787 63.100 0.016 0.000 0.783 306 P CB -0.203 31.438 31.700 -0.099 0.000 0.771 307 F N -0.407 119.608 119.950 0.109 0.000 2.192 307 F HA -0.163 4.366 4.527 0.003 0.000 0.301 307 F C 1.383 177.025 175.800 -0.263 0.000 1.079 307 F CA 1.443 59.317 58.000 -0.210 0.000 1.303 307 F CB -0.552 38.098 39.000 -0.584 0.000 1.024 307 F HN -0.155 nan 8.300 nan 0.000 0.494 308 F N -0.465 119.546 119.950 0.101 0.000 2.727 308 F HA 0.121 4.651 4.527 0.005 0.000 0.302 308 F C 2.148 177.863 175.800 -0.141 0.000 1.097 308 F CA 0.494 58.459 58.000 -0.059 0.000 1.330 308 F CB -1.400 37.612 39.000 0.019 0.000 1.084 308 F HN -0.173 nan 8.300 nan 0.000 0.578 309 E N 1.156 121.368 120.200 0.020 0.000 2.097 309 E HA -0.192 4.159 4.350 0.002 0.000 0.196 309 E C -0.417 176.096 176.600 -0.146 0.000 1.000 309 E CA 1.547 57.920 56.400 -0.045 0.000 0.804 309 E CB -1.463 28.211 29.700 -0.043 0.000 0.740 309 E HN 0.340 nan 8.360 nan 0.000 0.454 310 P HA -0.037 nan 4.420 nan 0.000 0.223 310 P C 0.475 177.351 177.300 -0.706 0.000 1.144 310 P CA 1.065 63.865 63.100 -0.501 0.000 0.783 310 P CB -0.073 31.228 31.700 -0.666 0.000 0.771 311 F N -2.672 117.170 119.950 -0.182 0.000 2.784 311 F HA 0.241 4.768 4.527 0.001 0.000 0.323 311 F C 1.210 176.791 175.800 -0.365 0.000 1.085 311 F CA -0.583 57.290 58.000 -0.212 0.000 1.196 311 F CB 0.032 38.967 39.000 -0.109 0.000 1.053 311 F HN -0.374 nan 8.300 nan 0.000 0.578 312 R N 2.144 122.464 120.500 -0.300 0.000 2.484 312 R HA 0.032 4.374 4.340 0.002 0.000 0.293 312 R C -1.007 175.300 176.300 0.011 0.000 1.023 312 R CA 0.576 56.502 56.100 -0.289 0.000 1.037 312 R CB 0.063 30.300 30.300 -0.106 0.000 0.951 312 R HN -0.030 nan 8.270 nan 0.000 0.418 313 D N 5.910 126.424 120.400 0.191 0.000 2.402 313 D HA 0.239 4.881 4.640 0.002 0.000 0.252 313 D C -2.050 174.368 176.300 0.196 0.000 1.294 313 D CA -2.248 51.853 54.000 0.169 0.000 0.948 313 D CB 1.967 42.865 40.800 0.164 0.000 1.202 313 D HN 0.216 nan 8.370 nan 0.000 0.561 314 P HA -0.126 nan 4.420 nan 0.000 0.217 314 P C 1.207 178.570 177.300 0.105 0.000 1.148 314 P CA 1.667 64.846 63.100 0.131 0.000 0.828 314 P CB 0.338 32.096 31.700 0.096 0.000 0.783 315 E N 0.558 120.809 120.200 0.086 0.000 2.153 315 E HA -0.250 4.101 4.350 0.002 0.000 0.194 315 E C 1.760 178.393 176.600 0.055 0.000 0.988 315 E CA 1.449 57.887 56.400 0.063 0.000 0.811 315 E CB -1.513 28.217 29.700 0.049 0.000 0.746 315 E HN 0.488 nan 8.360 nan 0.000 0.466 316 E N -0.075 120.167 120.200 0.071 0.000 2.418 316 E HA -0.024 4.328 4.350 0.002 0.000 0.197 316 E C 0.536 177.164 176.600 0.046 0.000 1.026 316 E CA 0.487 56.907 56.400 0.033 0.000 0.862 316 E CB 0.167 29.905 29.700 0.062 0.000 0.799 316 E HN 0.647 nan 8.360 nan 0.000 0.518 317 E N 1.864 122.113 120.200 0.081 0.000 2.261 317 E HA 0.019 4.370 4.350 0.002 0.000 0.308 317 E C -0.171 176.504 176.600 0.125 0.000 1.400 317 E CA -0.206 56.247 56.400 0.087 0.000 1.542 317 E CB 0.022 29.766 29.700 0.073 0.000 1.369 317 E HN 0.134 nan 8.360 nan 0.000 0.493 318 T N -1.555 113.114 114.554 0.193 0.000 2.828 318 T HA 0.243 4.594 4.350 0.002 0.000 0.290 318 T C 0.347 175.225 174.700 0.297 0.000 1.019 318 T CA -0.637 61.597 62.100 0.223 0.000 1.031 318 T CB 1.582 70.581 68.868 0.219 0.000 1.001 318 T HN 0.117 nan 8.240 nan 0.000 0.531 319 E N -0.365 119.965 120.200 0.216 0.000 2.263 319 E HA 0.576 4.927 4.350 0.002 0.000 0.264 319 E C -0.498 176.088 176.600 -0.023 0.000 0.923 319 E CA -1.368 55.069 56.400 0.061 0.000 0.802 319 E CB 1.980 31.688 29.700 0.015 0.000 1.228 319 E HN 0.913 nan 8.360 nan 0.000 0.417 320 A N 1.437 124.004 122.820 -0.423 0.000 2.477 320 A HA -0.006 4.316 4.320 0.002 0.000 0.246 320 A C 0.714 178.254 177.584 -0.073 0.000 1.078 320 A CA 0.238 52.048 52.037 -0.377 0.000 0.770 320 A CB 0.384 19.104 19.000 -0.468 0.000 1.011 320 A HN 0.731 nan 8.150 nan 0.000 0.494 321 Q N -0.055 119.746 119.800 0.003 0.000 2.167 321 Q HA -0.084 4.257 4.340 0.002 0.000 0.202 321 Q C 0.106 176.130 176.000 0.040 0.000 0.970 321 Q CA 1.139 56.958 55.803 0.027 0.000 0.855 321 Q CB 0.083 28.842 28.738 0.035 0.000 0.911 321 Q HN 0.763 nan 8.270 nan 0.000 0.438 322 Q N -0.324 119.519 119.800 0.072 0.000 2.423 322 Q HA 0.425 4.767 4.340 0.002 0.000 0.278 322 Q C -2.552 173.575 176.000 0.212 0.000 1.097 322 Q CA -2.320 53.565 55.803 0.136 0.000 0.809 322 Q CB 1.327 30.173 28.738 0.180 0.000 1.391 322 Q HN -0.072 nan 8.270 nan 0.000 0.428 323 P HA 0.114 nan 4.420 nan 0.000 0.272 323 P C -0.630 176.680 177.300 0.017 0.000 1.223 323 P CA -0.318 62.841 63.100 0.098 0.000 0.784 323 P CB 0.298 32.022 31.700 0.040 0.000 0.923 324 F N 2.124 121.941 119.950 -0.222 0.000 2.467 324 F HA 0.231 4.760 4.527 0.003 0.000 0.362 324 F C 0.119 175.761 175.800 -0.264 0.000 1.090 324 F CA -0.313 57.365 58.000 -0.537 0.000 1.202 324 F CB 0.101 38.892 39.000 -0.349 0.000 1.113 324 F HN 0.151 nan 8.300 nan 0.000 0.541 325 D N 4.721 124.513 120.400 -1.014 0.000 2.414 325 D HA 0.192 4.833 4.640 0.002 0.000 0.232 325 D C -1.710 174.092 176.300 -0.830 0.000 1.070 325 D CA -0.298 53.311 54.000 -0.652 0.000 0.839 325 D CB 0.744 41.346 40.800 -0.330 0.000 1.079 325 D HN 0.501 nan 8.370 nan 0.000 0.521 326 D N 2.366 122.425 120.400 -0.568 0.000 2.363 326 D HA 0.186 4.827 4.640 0.002 0.000 0.258 326 D C 0.278 176.527 176.300 -0.085 0.000 1.259 326 D CA -0.371 53.450 54.000 -0.298 0.000 0.921 326 D CB 0.923 41.612 40.800 -0.184 0.000 1.201 326 D HN 0.146 nan 8.370 nan 0.000 0.524 327 S N 1.610 117.286 115.700 -0.041 0.000 2.442 327 S HA -0.016 4.455 4.470 0.002 0.000 0.236 327 S C 1.711 176.334 174.600 0.038 0.000 1.007 327 S CA 0.581 58.782 58.200 0.002 0.000 0.965 327 S CB 0.094 63.295 63.200 0.003 0.000 0.773 327 S HN 0.583 nan 8.310 nan 0.000 0.504 328 L N 0.871 122.148 121.223 0.089 0.000 2.592 328 L HA 0.184 4.525 4.340 0.002 0.000 0.227 328 L C 2.090 179.086 176.870 0.210 0.000 1.127 328 L CA 0.133 55.057 54.840 0.141 0.000 0.884 328 L CB -0.265 41.882 42.059 0.147 0.000 1.065 328 L HN 0.301 nan 8.230 nan 0.000 0.457 329 E N 0.524 120.769 120.200 0.074 0.000 2.086 329 E HA -0.261 4.090 4.350 0.002 0.000 0.200 329 E C 1.127 177.614 176.600 -0.188 0.000 1.012 329 E CA 1.460 57.807 56.400 -0.088 0.000 0.812 329 E CB 0.149 29.665 29.700 -0.306 0.000 0.743 329 E HN 0.567 nan 8.360 nan 0.000 0.453 330 H N -0.465 118.676 119.070 0.117 0.000 2.505 330 H HA 0.252 4.810 4.556 0.002 0.000 0.286 330 H C -0.057 175.327 175.328 0.094 0.000 1.072 330 H CA -0.005 56.090 56.048 0.079 0.000 1.141 330 H CB 0.344 30.138 29.762 0.054 0.000 1.550 330 H HN 0.066 nan 8.280 nan 0.000 0.547 331 E N 1.403 121.732 120.200 0.216 0.000 2.283 331 E HA 0.386 4.738 4.350 0.002 0.000 0.271 331 E C 0.349 177.098 176.600 0.248 0.000 1.031 331 E CA -0.382 56.118 56.400 0.167 0.000 0.868 331 E CB 1.326 31.058 29.700 0.053 0.000 1.094 331 E HN 0.312 nan 8.360 nan 0.000 0.401 332 K N 2.905 123.386 120.400 0.134 0.000 2.307 332 K HA 0.581 4.902 4.320 0.002 0.000 0.263 332 K C -0.442 176.150 176.600 -0.013 0.000 0.973 332 K CA -0.456 55.928 56.287 0.162 0.000 0.846 332 K CB 0.312 32.878 32.500 0.110 0.000 1.100 332 K HN 0.397 nan 8.250 nan 0.000 0.438 333 L N 0.946 122.117 121.223 -0.088 0.000 2.309 333 L HA 0.640 4.981 4.340 0.002 0.000 0.261 333 L C 1.070 177.851 176.870 -0.149 0.000 1.021 333 L CA -1.318 53.275 54.840 -0.412 0.000 0.823 333 L CB 2.476 43.828 42.059 -1.178 0.000 1.366 333 L HN 0.844 nan 8.230 nan 0.000 0.423 334 T N -2.364 112.111 114.554 -0.132 0.000 2.813 334 T HA 0.180 4.531 4.350 0.002 0.000 0.297 334 T C 1.239 176.003 174.700 0.107 0.000 1.036 334 T CA -0.709 61.400 62.100 0.016 0.000 1.044 334 T CB 1.181 70.041 68.868 -0.013 0.000 0.993 334 T HN 0.266 nan 8.240 nan 0.000 0.535 335 V N 1.188 121.222 119.914 0.201 0.000 2.282 335 V HA -0.197 3.925 4.120 0.002 0.000 0.249 335 V C 2.604 178.782 176.094 0.141 0.000 1.057 335 V CA 2.533 65.000 62.300 0.278 0.000 1.032 335 V CB -1.118 30.837 31.823 0.221 0.000 0.645 335 V HN 1.092 nan 8.190 nan 0.000 0.447 336 D N -0.346 120.064 120.400 0.017 0.000 2.149 336 D HA -0.197 4.445 4.640 0.002 0.000 0.198 336 D C 2.166 178.426 176.300 -0.067 0.000 0.990 336 D CA 1.608 55.565 54.000 -0.072 0.000 0.839 336 D CB -0.059 40.697 40.800 -0.073 0.000 0.948 336 D HN 0.594 nan 8.370 nan 0.000 0.460 337 E N -0.962 119.189 120.200 -0.080 0.000 2.072 337 E HA -0.146 4.206 4.350 0.002 0.000 0.191 337 E C 2.082 178.666 176.600 -0.026 0.000 0.985 337 E CA 0.723 57.051 56.400 -0.120 0.000 0.801 337 E CB -0.245 29.303 29.700 -0.254 0.000 0.750 337 E HN 0.524 nan 8.360 nan 0.000 0.452 338 W N 1.757 123.097 121.300 0.067 0.000 2.358 338 W HA -0.155 4.507 4.660 0.003 0.000 0.303 338 W C 2.499 179.107 176.519 0.148 0.000 1.208 338 W CA 0.659 58.045 57.345 0.068 0.000 1.274 338 W CB -0.009 29.519 29.460 0.114 0.000 1.138 338 W HN -0.008 nan 8.180 nan 0.000 0.515 339 K N 0.711 121.265 120.400 0.257 0.000 2.032 339 K HA -0.260 4.062 4.320 0.002 0.000 0.209 339 K C 1.894 178.598 176.600 0.173 0.000 1.048 339 K CA 1.847 58.146 56.287 0.020 0.000 0.927 339 K CB -0.329 31.810 32.500 -0.602 0.000 0.712 339 K HN 0.268 nan 8.250 nan 0.000 0.441 340 Q N -0.869 118.965 119.800 0.055 0.000 2.084 340 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 340 Q C 1.995 178.003 176.000 0.014 0.000 0.978 340 Q CA 1.820 57.621 55.803 -0.003 0.000 0.844 340 Q CB -0.187 28.470 28.738 -0.135 0.000 0.898 340 Q HN 0.525 nan 8.270 nan 0.000 0.426 341 H N 0.043 119.153 119.070 0.066 0.000 2.357 341 H HA -0.062 4.496 4.556 0.003 0.000 0.301 341 H C 1.898 177.392 175.328 0.276 0.000 1.082 341 H CA 1.395 57.498 56.048 0.091 0.000 1.342 341 H CB 0.048 29.720 29.762 -0.150 0.000 1.389 341 H HN 0.149 nan 8.280 nan 0.000 0.511 342 I N -0.482 120.369 120.570 0.468 0.000 2.179 342 I HA -0.315 3.856 4.170 0.002 0.000 0.242 342 I C 2.007 178.196 176.117 0.120 0.000 1.088 342 I CA 1.222 62.750 61.300 0.381 0.000 1.357 342 I CB -0.250 38.004 38.000 0.423 0.000 1.051 342 I HN 0.258 nan 8.210 nan 0.000 0.409 343 Y N 1.811 122.105 120.300 -0.011 0.000 2.128 343 Y HA -0.346 4.206 4.550 0.002 0.000 0.284 343 Y C 2.609 178.392 175.900 -0.194 0.000 1.154 343 Y CA 2.006 59.902 58.100 -0.340 0.000 1.149 343 Y CB -0.233 38.015 38.460 -0.354 0.000 0.976 343 Y HN 0.002 nan 8.280 nan 0.000 0.505 344 K N -0.080 120.296 120.400 -0.041 0.000 2.097 344 K HA -0.188 4.134 4.320 0.002 0.000 0.206 344 K C 1.838 178.395 176.600 -0.071 0.000 1.049 344 K CA 1.723 57.969 56.287 -0.069 0.000 0.933 344 K CB -0.062 32.445 32.500 0.012 0.000 0.717 344 K HN 0.296 nan 8.250 nan 0.000 0.442 345 E N 0.510 120.712 120.200 0.003 0.000 2.204 345 E HA -0.135 4.216 4.350 0.002 0.000 0.194 345 E C 2.000 178.585 176.600 -0.026 0.000 0.989 345 E CA 0.855 57.274 56.400 0.031 0.000 0.824 345 E CB 0.003 29.756 29.700 0.089 0.000 0.756 345 E HN 0.470 nan 8.360 nan 0.000 0.477 346 I N 0.297 120.761 120.570 -0.176 0.000 2.277 346 I HA -0.186 3.986 4.170 0.002 0.000 0.243 346 I C 2.355 178.388 176.117 -0.140 0.000 1.094 346 I CA 0.513 61.700 61.300 -0.190 0.000 1.393 346 I CB -0.165 37.616 38.000 -0.365 0.000 1.078 346 I HN -0.092 nan 8.210 nan 0.000 0.417 347 V N 2.339 122.063 119.914 -0.316 0.000 2.407 347 V HA -0.242 3.880 4.120 0.002 0.000 0.248 347 V C 1.789 177.846 176.094 -0.061 0.000 1.055 347 V CA 2.189 64.345 62.300 -0.241 0.000 1.049 347 V CB -0.981 30.609 31.823 -0.388 0.000 0.662 347 V HN 0.651 nan 8.190 nan 0.000 0.455 348 N N -0.416 118.267 118.700 -0.028 0.000 2.314 348 N HA -0.028 4.713 4.740 0.002 0.000 0.200 348 N C 0.162 175.713 175.510 0.068 0.000 1.135 348 N CA -0.304 52.755 53.050 0.016 0.000 0.835 348 N CB -0.550 37.943 38.487 0.009 0.000 0.989 348 N HN 0.441 nan 8.380 nan 0.000 0.478 349 F N 2.530 122.470 119.950 -0.017 0.000 2.484 349 F HA 0.389 4.917 4.527 0.002 0.000 0.360 349 F C 0.045 175.863 175.800 0.030 0.000 1.101 349 F CA -0.382 57.629 58.000 0.019 0.000 1.251 349 F CB 0.650 39.671 39.000 0.035 0.000 1.132 349 F HN 0.151 nan 8.300 nan 0.000 0.570 350 S N 6.854 121.986 115.700 -0.947 0.000 2.572 350 S HA 0.637 5.109 4.470 0.002 0.000 0.274 350 S C -2.804 171.207 174.600 -0.982 0.000 1.150 350 S CA -1.194 56.564 58.200 -0.736 0.000 0.944 350 S CB 1.430 64.453 63.200 -0.295 0.000 1.071 350 S HN 0.569 nan 8.310 nan 0.000 0.479 351 P HA 0.000 nan 4.420 nan 0.000 0.216 351 P CA 0.000 62.933 63.100 -0.279 0.000 0.800 351 P CB 0.000 31.717 31.700 0.029 0.000 0.726