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 2izs_1_A DATA FIRST_RESID 36 DATA SEQUENCE VLMVGPNFRV GKKIGCGNFG ELRLGKNLYT NEYVAIKLEP MKSRAPQLHL DATA SEQUENCE EYRFYKQLGS GDGIPQVYYF GPCGKYNAMV LELLGPSLED LFDLCDRTFS DATA SEQUENCE LKTVLMIAIQ LISRMEYVHS KNLIYRDVKP ENFLIGRPGN KTQQVIHIID DATA SEQUENCE FALAKEYIDP ETKKHIPYRE HKSLTGTARY MSINTHLGKE QSRRDDLEAL DATA SEQUENCE GHMFMYFLRG SLPWQGLKAD TLKERYQKIG DTKRATPIEV LCENFPEMAT DATA SEQUENCE YLRYVRRLDF FEKPDYDYLR KLFTDLFDRK GYMFDYEYDW IGKQLPTP 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.098 176.094 0.007 0.000 1.182 36 V CA 0.000 62.316 62.300 0.027 0.000 1.235 36 V CB 0.000 31.837 31.823 0.023 0.000 1.184 37 L N 0.062 121.286 121.223 0.002 0.000 2.291 37 L HA 0.237 4.590 4.340 0.021 0.000 0.214 37 L C 0.636 177.499 176.870 -0.012 0.000 1.120 37 L CA 1.320 56.157 54.840 -0.005 0.000 0.799 37 L CB -0.167 41.888 42.059 -0.006 0.000 0.925 37 L HN 0.563 nan 8.230 nan 0.000 0.446 38 M N -0.598 118.992 119.600 -0.017 0.000 2.501 38 M HA 0.414 4.907 4.480 0.021 0.000 0.293 38 M C -1.096 175.184 176.300 -0.034 0.000 1.192 38 M CA -0.447 54.834 55.300 -0.033 0.000 0.886 38 M CB 2.806 35.371 32.600 -0.059 0.000 1.710 38 M HN -0.403 nan 8.290 nan 0.000 0.457 39 V N 1.038 120.928 119.914 -0.040 0.000 2.487 39 V HA 0.829 4.961 4.120 0.021 0.000 0.298 39 V C 0.681 176.628 176.094 -0.245 0.000 1.028 39 V CA -0.056 62.202 62.300 -0.070 0.000 0.860 39 V CB 1.012 32.816 31.823 -0.032 0.000 0.991 39 V HN 1.122 nan 8.190 nan 0.000 0.427 40 G N 6.940 115.462 108.800 -0.463 0.000 2.633 40 G HA2 -0.177 3.795 3.960 0.021 0.000 0.263 40 G HA3 -0.177 3.795 3.960 0.021 0.000 0.263 40 G C -1.528 173.136 174.900 -0.393 0.000 1.310 40 G CA 0.181 44.834 45.100 -0.744 0.000 0.914 40 G HN 0.619 nan 8.290 nan 0.000 0.569 41 P HA 0.054 nan 4.420 nan 0.000 0.221 41 P C 1.103 178.068 177.300 -0.558 0.000 1.150 41 P CA 1.955 64.834 63.100 -0.368 0.000 0.800 41 P CB 0.011 31.506 31.700 -0.341 0.000 0.787 42 N N -2.904 115.320 118.700 -0.793 0.000 1.986 42 N HA 0.021 4.773 4.740 0.021 0.000 0.227 42 N C -0.610 174.363 175.510 -0.894 0.000 1.387 42 N CA -0.154 52.231 53.050 -1.108 0.000 0.810 42 N CB -0.111 37.229 38.487 -1.912 0.000 1.140 42 N HN 0.050 nan 8.380 nan 0.000 0.504 43 F N 2.381 122.113 119.950 -0.363 0.000 2.361 43 F HA 0.428 4.967 4.527 0.021 0.000 0.364 43 F C 1.065 176.760 175.800 -0.175 0.000 1.120 43 F CA -0.975 56.877 58.000 -0.248 0.000 1.102 43 F CB 1.340 40.203 39.000 -0.229 0.000 1.183 43 F HN -0.253 nan 8.300 nan 0.000 0.476 44 R N 3.014 123.526 120.500 0.020 0.000 2.389 44 R HA 0.380 4.732 4.340 0.021 0.000 0.295 44 R C -1.014 175.310 176.300 0.039 0.000 1.075 44 R CA -0.342 55.763 56.100 0.009 0.000 1.005 44 R CB 0.760 31.055 30.300 -0.008 0.000 0.987 44 R HN 0.495 nan 8.270 nan 0.000 0.452 45 V N 5.281 125.205 119.914 0.017 0.000 2.432 45 V HA 0.316 4.448 4.120 0.021 0.000 0.271 45 V C 1.056 177.156 176.094 0.010 0.000 1.046 45 V CA 0.117 62.419 62.300 0.004 0.000 0.945 45 V CB 1.004 32.813 31.823 -0.024 0.000 0.992 45 V HN 1.031 nan 8.190 nan 0.000 0.471 46 G N 4.524 113.337 108.800 0.021 0.000 3.039 46 G HA2 0.431 4.403 3.960 0.021 0.000 0.159 46 G HA3 0.431 4.403 3.960 0.021 0.000 0.159 46 G C -0.197 174.703 174.900 0.000 0.000 1.284 46 G CA -0.798 44.318 45.100 0.026 0.000 0.996 46 G HN 0.728 nan 8.290 nan 0.000 0.592 47 K N 0.521 120.922 120.400 0.001 0.000 2.202 47 K HA 0.282 4.614 4.320 0.021 0.000 0.264 47 K C -0.515 176.071 176.600 -0.024 0.000 1.010 47 K CA -0.319 55.960 56.287 -0.014 0.000 0.940 47 K CB 1.020 33.512 32.500 -0.014 0.000 0.983 47 K HN 0.214 nan 8.250 nan 0.000 0.475 48 K N 2.662 123.044 120.400 -0.029 0.000 2.491 48 K HA 0.016 4.348 4.320 0.021 0.000 0.279 48 K C 0.311 176.896 176.600 -0.025 0.000 1.026 48 K CA 0.227 56.495 56.287 -0.031 0.000 1.070 48 K CB -0.160 32.323 32.500 -0.027 0.000 0.887 48 K HN 0.597 nan 8.250 nan 0.000 0.481 49 I N -1.711 118.844 120.570 -0.025 0.000 3.067 49 I HA 0.751 4.934 4.170 0.021 0.000 0.312 49 I C 0.367 176.474 176.117 -0.017 0.000 1.073 49 I CA -0.767 60.518 61.300 -0.024 0.000 1.016 49 I CB 1.909 39.890 38.000 -0.030 0.000 1.227 49 I HN 0.728 nan 8.210 nan 0.000 0.456 50 G N 1.353 110.144 108.800 -0.016 0.000 2.796 50 G HA2 -0.168 3.805 3.960 0.021 0.000 0.226 50 G HA3 -0.168 3.805 3.960 0.021 0.000 0.226 50 G C -0.765 174.134 174.900 -0.002 0.000 1.381 50 G CA -0.287 44.808 45.100 -0.008 0.000 0.867 50 G HN 0.959 nan 8.290 nan 0.000 0.552 51 C N 0.602 119.905 119.300 0.005 0.000 2.435 51 C HA 0.965 5.438 4.460 0.021 0.000 0.333 51 C C 1.464 176.463 174.990 0.015 0.000 1.202 51 C CA 1.315 60.339 59.018 0.010 0.000 1.830 51 C CB 0.591 28.340 27.740 0.015 0.000 2.326 51 C HN 2.788 nan 8.230 nan 0.000 0.507 52 G N 3.311 112.120 108.800 0.016 0.000 2.527 52 G HA2 -0.191 3.782 3.960 0.021 0.000 0.262 52 G HA3 -0.191 3.782 3.960 0.021 0.000 0.262 52 G C 0.493 175.404 174.900 0.017 0.000 1.153 52 G CA 0.840 45.952 45.100 0.019 0.000 0.954 52 G HN 0.957 nan 8.290 nan 0.000 0.552 53 N N -1.633 117.079 118.700 0.020 0.000 3.268 53 N HA -0.177 4.575 4.740 0.021 0.000 0.220 53 N C 2.379 177.903 175.510 0.023 0.000 0.158 53 N CA 5.306 58.367 53.050 0.020 0.000 3.693 53 N CB -1.475 37.017 38.487 0.009 0.000 1.061 53 N HN 2.780 nan 8.380 nan 0.000 0.266 54 F N -0.749 119.211 119.950 0.018 0.000 2.937 54 F HA 0.205 4.745 4.527 0.021 0.000 0.290 54 F C 1.831 177.642 175.800 0.019 0.000 0.802 54 F CA 1.335 59.348 58.000 0.022 0.000 1.336 54 F CB -1.866 37.154 39.000 0.032 0.000 1.438 54 F HN 1.679 nan 8.300 nan 0.000 0.469 55 G N -2.871 105.928 108.800 -0.002 0.000 2.179 55 G HA2 0.346 4.318 3.960 0.021 0.000 0.220 55 G HA3 0.346 4.318 3.960 0.021 0.000 0.220 55 G C 0.979 175.840 174.900 -0.065 0.000 0.990 55 G CA 1.683 46.762 45.100 -0.035 0.000 0.646 55 G HN 2.601 nan 8.290 nan 0.000 0.517 56 E N -0.995 119.193 120.200 -0.021 0.000 2.274 56 E HA 0.551 4.913 4.350 0.021 0.000 0.194 56 E C 1.143 177.725 176.600 -0.029 0.000 0.996 56 E CA 1.348 57.741 56.400 -0.012 0.000 0.840 56 E CB 0.243 29.962 29.700 0.031 0.000 0.772 56 E HN 1.271 nan 8.360 nan 0.000 0.491 57 L N 0.562 121.767 121.223 -0.030 0.000 2.356 57 L HA 0.581 4.933 4.340 0.021 0.000 0.277 57 L C -0.656 176.190 176.870 -0.040 0.000 0.996 57 L CA -0.781 54.043 54.840 -0.027 0.000 0.822 57 L CB 2.112 44.166 42.059 -0.008 0.000 1.256 57 L HN 0.099 nan 8.230 nan 0.000 0.413 58 R N 3.614 124.087 120.500 -0.044 0.000 2.750 58 R HA 0.556 4.908 4.340 0.021 0.000 0.281 58 R C -1.346 174.944 176.300 -0.017 0.000 0.972 58 R CA -1.228 54.848 56.100 -0.040 0.000 0.912 58 R CB 2.025 32.288 30.300 -0.061 0.000 1.187 58 R HN 0.524 nan 8.270 nan 0.000 0.464 59 L N 1.382 122.603 121.223 -0.004 0.000 2.453 59 L HA 0.343 4.695 4.340 0.021 0.000 0.272 59 L C 0.104 177.013 176.870 0.066 0.000 1.182 59 L CA 1.000 55.858 54.840 0.031 0.000 0.858 59 L CB 0.904 42.971 42.059 0.014 0.000 1.120 59 L HN 0.779 nan 8.230 nan 0.000 0.474 60 G N 3.803 112.669 108.800 0.110 0.000 2.630 60 G HA2 0.534 4.507 3.960 0.021 0.000 0.296 60 G HA3 0.534 4.507 3.960 0.021 0.000 0.296 60 G C -1.585 173.426 174.900 0.184 0.000 1.285 60 G CA -0.696 44.472 45.100 0.115 0.000 0.958 60 G HN 0.607 nan 8.290 nan 0.000 0.479 61 K N 0.621 121.088 120.400 0.113 0.000 2.471 61 K HA 0.214 4.546 4.320 0.021 0.000 0.252 61 K C -0.986 175.625 176.600 0.018 0.000 0.938 61 K CA -0.823 55.442 56.287 -0.037 0.000 0.796 61 K CB 1.416 33.797 32.500 -0.198 0.000 1.161 61 K HN 0.443 nan 8.250 nan 0.000 0.425 62 N N 5.215 123.915 118.700 -0.000 0.000 2.406 62 N HA 0.026 4.779 4.740 0.021 0.000 0.265 62 N C 0.922 176.304 175.510 -0.213 0.000 1.203 62 N CA 0.196 53.125 53.050 -0.202 0.000 0.945 62 N CB 0.437 38.800 38.487 -0.206 0.000 1.165 62 N HN 0.648 nan 8.380 nan 0.000 0.485 63 L N 3.361 124.457 121.223 -0.211 0.000 2.201 63 L HA -0.149 4.204 4.340 0.021 0.000 0.212 63 L C 1.232 178.132 176.870 0.050 0.000 1.105 63 L CA 0.807 55.599 54.840 -0.081 0.000 0.775 63 L CB -0.350 41.684 42.059 -0.042 0.000 0.913 63 L HN 0.520 nan 8.230 nan 0.000 0.440 64 Y N 0.160 120.312 120.300 -0.248 0.000 2.337 64 Y HA -0.116 4.447 4.550 0.021 0.000 0.293 64 Y C 2.773 178.571 175.900 -0.170 0.000 1.123 64 Y CA 1.193 59.170 58.100 -0.204 0.000 1.201 64 Y CB -0.739 37.576 38.460 -0.241 0.000 1.011 64 Y HN 0.279 nan 8.280 nan 0.000 0.545 65 T N -4.414 110.123 114.554 -0.028 0.000 3.044 65 T HA 0.156 4.519 4.350 0.021 0.000 0.260 65 T C 0.519 175.168 174.700 -0.086 0.000 1.019 65 T CA 0.233 62.295 62.100 -0.062 0.000 0.921 65 T CB -0.426 68.392 68.868 -0.083 0.000 1.053 65 T HN 0.118 nan 8.240 nan 0.000 0.533 66 N N 1.827 120.460 118.700 -0.112 0.000 2.725 66 N HA -0.169 4.584 4.740 0.021 0.000 0.251 66 N C -1.136 174.258 175.510 -0.193 0.000 1.031 66 N CA 0.739 53.696 53.050 -0.155 0.000 0.720 66 N CB -1.371 37.054 38.487 -0.104 0.000 0.930 66 N HN 0.814 nan 8.380 nan 0.000 0.543 67 E N 0.189 120.260 120.200 -0.216 0.000 2.248 67 E HA 0.257 4.619 4.350 0.021 0.000 0.267 67 E C -0.732 175.738 176.600 -0.217 0.000 0.877 67 E CA -0.788 55.512 56.400 -0.167 0.000 0.759 67 E CB 0.874 30.522 29.700 -0.088 0.000 1.182 67 E HN 0.174 nan 8.360 nan 0.000 0.418 68 Y N 0.972 121.280 120.300 0.013 0.000 2.336 68 Y HA 0.273 4.835 4.550 0.021 0.000 0.331 68 Y C 0.601 176.520 175.900 0.032 0.000 1.211 68 Y CA -0.338 57.776 58.100 0.022 0.000 1.346 68 Y CB 0.777 39.245 38.460 0.014 0.000 1.271 68 Y HN 0.246 nan 8.280 nan 0.000 0.538 69 V N -0.778 119.256 119.914 0.200 0.000 3.160 69 V HA 0.979 5.111 4.120 0.021 0.000 0.310 69 V C -0.650 175.494 176.094 0.084 0.000 1.181 69 V CA -1.589 60.788 62.300 0.129 0.000 1.047 69 V CB 1.483 33.334 31.823 0.047 0.000 1.068 69 V HN 0.874 nan 8.190 nan 0.000 0.441 70 A N 2.087 124.936 122.820 0.048 0.000 2.301 70 A HA 0.881 5.213 4.320 0.021 0.000 0.312 70 A C -0.480 177.085 177.584 -0.032 0.000 1.182 70 A CA -0.585 51.458 52.037 0.009 0.000 0.826 70 A CB 0.276 19.279 19.000 0.005 0.000 1.134 70 A HN 0.902 nan 8.150 nan 0.000 0.501 71 I N 2.592 123.139 120.570 -0.037 0.000 2.420 71 I HA 0.237 4.419 4.170 0.021 0.000 0.282 71 I C -0.093 175.998 176.117 -0.042 0.000 1.019 71 I CA -0.235 61.027 61.300 -0.063 0.000 1.130 71 I CB 1.645 39.599 38.000 -0.077 0.000 1.262 71 I HN 0.585 nan 8.210 nan 0.000 0.454 72 K N 7.001 127.390 120.400 -0.018 0.000 2.258 72 K HA 0.626 4.959 4.320 0.021 0.000 0.284 72 K C -0.946 175.654 176.600 -0.001 0.000 1.051 72 K CA -0.444 55.850 56.287 0.013 0.000 0.923 72 K CB 1.476 34.019 32.500 0.071 0.000 1.046 72 K HN 0.476 nan 8.250 nan 0.000 0.474 73 L N 2.439 123.653 121.223 -0.016 0.000 2.346 73 L HA 0.418 4.770 4.340 0.021 0.000 0.276 73 L C -0.429 176.509 176.870 0.113 0.000 1.006 73 L CA -0.594 54.234 54.840 -0.019 0.000 0.817 73 L CB 1.931 43.831 42.059 -0.265 0.000 1.272 73 L HN 0.657 nan 8.230 nan 0.000 0.421 74 E N 4.848 125.184 120.200 0.226 0.000 2.260 74 E HA 0.394 4.757 4.350 0.021 0.000 0.266 74 E C -2.619 174.147 176.600 0.276 0.000 0.887 74 E CA -2.047 54.496 56.400 0.238 0.000 0.777 74 E CB 2.421 32.228 29.700 0.178 0.000 1.205 74 E HN 0.172 nan 8.360 nan 0.000 0.414 75 P HA -0.044 nan 4.420 nan 0.000 0.263 75 P C 0.633 177.886 177.300 -0.080 0.000 1.195 75 P CA 0.370 63.389 63.100 -0.136 0.000 0.762 75 P CB 0.575 32.200 31.700 -0.125 0.000 0.799 76 M N 2.555 122.073 119.600 -0.137 0.000 2.144 76 M HA -0.202 4.290 4.480 0.021 0.000 0.260 76 M C 1.594 177.862 176.300 -0.053 0.000 1.067 76 M CA 1.971 57.231 55.300 -0.067 0.000 1.095 76 M CB -0.612 31.939 32.600 -0.082 0.000 1.365 76 M HN 0.329 nan 8.290 nan 0.000 0.406 77 K N 0.120 120.470 120.400 -0.084 0.000 2.616 77 K HA 0.040 4.373 4.320 0.021 0.000 0.192 77 K C 0.521 177.106 176.600 -0.024 0.000 1.031 77 K CA -0.033 56.222 56.287 -0.054 0.000 1.004 77 K CB -0.254 32.205 32.500 -0.069 0.000 0.810 77 K HN 0.155 nan 8.250 nan 0.000 0.497 78 S N 0.808 116.504 115.700 -0.007 0.000 2.546 78 S HA -0.034 4.448 4.470 0.021 0.000 0.290 78 S C 1.253 175.864 174.600 0.019 0.000 1.290 78 S CA -0.246 57.964 58.200 0.018 0.000 1.069 78 S CB 0.730 63.957 63.200 0.045 0.000 0.846 78 S HN 0.199 nan 8.310 nan 0.000 0.495 79 R N 2.803 123.314 120.500 0.018 0.000 2.235 79 R HA 0.226 4.578 4.340 0.021 0.000 0.213 79 R C 0.991 177.305 176.300 0.025 0.000 1.059 79 R CA 0.850 56.960 56.100 0.017 0.000 0.997 79 R CB -0.820 29.488 30.300 0.014 0.000 0.884 79 R HN 0.742 nan 8.270 nan 0.000 0.462 80 A N 1.587 124.427 122.820 0.034 0.000 3.030 80 A HA 0.543 4.876 4.320 0.021 0.000 0.335 80 A C -2.743 174.875 177.584 0.057 0.000 1.089 80 A CA -1.621 50.440 52.037 0.040 0.000 0.807 80 A CB 0.483 19.505 19.000 0.037 0.000 1.099 80 A HN 0.124 nan 8.150 nan 0.000 0.474 81 P HA 0.290 nan 4.420 nan 0.000 0.276 81 P C 0.095 177.455 177.300 0.100 0.000 1.235 81 P CA 0.170 63.323 63.100 0.089 0.000 0.772 81 P CB 1.080 32.834 31.700 0.089 0.000 0.871 82 Q N 1.050 120.925 119.800 0.125 0.000 2.254 82 Q HA 0.084 4.437 4.340 0.021 0.000 0.259 82 Q C 1.383 177.483 176.000 0.167 0.000 0.815 82 Q CA -0.154 55.728 55.803 0.131 0.000 0.961 82 Q CB -0.003 28.806 28.738 0.119 0.000 1.140 82 Q HN 0.245 nan 8.270 nan 0.000 0.502 83 L N 0.696 122.051 121.223 0.219 0.000 2.056 83 L HA -0.148 4.205 4.340 0.021 0.000 0.207 83 L C 2.257 179.288 176.870 0.268 0.000 1.078 83 L CA 2.109 57.131 54.840 0.304 0.000 0.749 83 L CB -0.393 41.893 42.059 0.379 0.000 0.901 83 L HN 0.233 nan 8.230 nan 0.000 0.433 84 H N -0.761 118.364 119.070 0.092 0.000 2.353 84 H HA -0.144 4.425 4.556 0.021 0.000 0.300 84 H C 1.964 177.163 175.328 -0.216 0.000 1.090 84 H CA 2.179 58.029 56.048 -0.330 0.000 1.327 84 H CB -0.159 29.460 29.762 -0.238 0.000 1.383 84 H HN 0.336 nan 8.280 nan 0.000 0.508 85 L N 0.210 121.353 121.223 -0.133 0.000 2.083 85 L HA -0.048 4.305 4.340 0.021 0.000 0.209 85 L C 2.087 178.808 176.870 -0.249 0.000 1.083 85 L CA 2.247 56.913 54.840 -0.290 0.000 0.752 85 L CB -1.327 40.631 42.059 -0.168 0.000 0.899 85 L HN 0.402 nan 8.230 nan 0.000 0.433 86 E N -1.048 119.189 120.200 0.062 0.000 2.051 86 E HA -0.308 4.054 4.350 0.021 0.000 0.192 86 E C 2.247 178.971 176.600 0.208 0.000 0.991 86 E CA 1.361 57.911 56.400 0.250 0.000 0.799 86 E CB -0.469 29.422 29.700 0.319 0.000 0.748 86 E HN 0.593 nan 8.360 nan 0.000 0.449 87 Y N 1.242 121.519 120.300 -0.038 0.000 2.151 87 Y HA -0.298 4.264 4.550 0.021 0.000 0.284 87 Y C 2.581 178.352 175.900 -0.214 0.000 1.166 87 Y CA 2.200 60.231 58.100 -0.116 0.000 1.163 87 Y CB -0.516 37.638 38.460 -0.511 0.000 0.974 87 Y HN -0.111 nan 8.280 nan 0.000 0.511 88 R N -0.881 119.311 120.500 -0.514 0.000 2.092 88 R HA -0.117 4.236 4.340 0.021 0.000 0.231 88 R C 2.149 178.204 176.300 -0.409 0.000 1.119 88 R CA 1.404 57.152 56.100 -0.586 0.000 0.970 88 R CB -1.577 28.347 30.300 -0.627 0.000 0.864 88 R HN 0.495 nan 8.270 nan 0.000 0.440 89 F N -0.484 119.324 119.950 -0.236 0.000 2.171 89 F HA -0.014 4.526 4.527 0.021 0.000 0.300 89 F C 2.022 177.604 175.800 -0.363 0.000 1.090 89 F CA 0.561 58.411 58.000 -0.250 0.000 1.293 89 F CB -0.878 38.011 39.000 -0.185 0.000 1.013 89 F HN 0.151 nan 8.300 nan 0.000 0.486 90 Y N 0.301 120.505 120.300 -0.161 0.000 2.242 90 Y HA -0.204 4.359 4.550 0.021 0.000 0.291 90 Y C 2.339 178.079 175.900 -0.266 0.000 1.137 90 Y CA 1.237 59.183 58.100 -0.257 0.000 1.181 90 Y CB -0.293 38.055 38.460 -0.186 0.000 0.989 90 Y HN -0.049 nan 8.280 nan 0.000 0.527 91 K N -0.071 120.199 120.400 -0.216 0.000 2.057 91 K HA -0.263 4.069 4.320 0.021 0.000 0.207 91 K C 2.091 178.607 176.600 -0.141 0.000 1.049 91 K CA 1.595 57.734 56.287 -0.247 0.000 0.931 91 K CB -0.224 32.028 32.500 -0.414 0.000 0.714 91 K HN 0.383 nan 8.250 nan 0.000 0.440 92 Q N 1.050 120.773 119.800 -0.129 0.000 2.119 92 Q HA -0.095 4.257 4.340 0.021 0.000 0.201 92 Q C 2.091 178.052 176.000 -0.066 0.000 0.972 92 Q CA 0.944 56.699 55.803 -0.080 0.000 0.847 92 Q CB 0.049 28.767 28.738 -0.034 0.000 0.903 92 Q HN 0.267 nan 8.270 nan 0.000 0.433 93 L N -0.100 121.078 121.223 -0.076 0.000 2.083 93 L HA -0.071 4.281 4.340 0.021 0.000 0.209 93 L C 1.410 178.335 176.870 0.091 0.000 1.083 93 L CA 0.717 55.539 54.840 -0.029 0.000 0.752 93 L CB -0.910 41.084 42.059 -0.108 0.000 0.899 93 L HN 0.533 nan 8.230 nan 0.000 0.433 94 G N -0.459 108.369 108.800 0.048 0.000 2.697 94 G HA2 -0.324 3.648 3.960 0.021 0.000 0.240 94 G HA3 -0.324 3.648 3.960 0.021 0.000 0.240 94 G C -0.116 174.845 174.900 0.101 0.000 1.346 94 G CA -0.126 45.014 45.100 0.067 0.000 0.887 94 G HN 0.251 nan 8.290 nan 0.000 0.569 95 S N 0.191 115.937 115.700 0.077 0.000 2.505 95 S HA 0.623 5.105 4.470 0.021 0.000 0.276 95 S C 0.584 175.186 174.600 0.004 0.000 1.274 95 S CA 0.926 59.146 58.200 0.034 0.000 1.053 95 S CB 0.158 63.374 63.200 0.027 0.000 0.919 95 S HN 2.148 nan 8.310 nan 0.000 0.490 96 G N 2.928 111.649 108.800 -0.132 0.000 2.718 96 G HA2 0.365 4.337 3.960 0.021 0.000 0.295 96 G HA3 0.365 4.337 3.960 0.021 0.000 0.295 96 G C -1.564 173.124 174.900 -0.354 0.000 1.421 96 G CA -0.789 44.028 45.100 -0.472 0.000 0.902 96 G HN 0.610 nan 8.290 nan 0.000 0.501 97 D N 0.048 120.207 120.400 -0.401 0.000 2.487 97 D HA 0.390 5.042 4.640 0.021 0.000 0.243 97 D C 1.548 177.691 176.300 -0.262 0.000 1.154 97 D CA 1.854 55.696 54.000 -0.263 0.000 0.876 97 D CB 0.592 41.259 40.800 -0.222 0.000 1.161 97 D HN 1.458 nan 8.370 nan 0.000 0.478 98 G N 3.594 112.232 108.800 -0.270 0.000 2.153 98 G HA2 -0.207 3.765 3.960 0.021 0.000 0.252 98 G HA3 -0.207 3.765 3.960 0.021 0.000 0.252 98 G C 0.251 175.154 174.900 0.005 0.000 0.994 98 G CA 0.178 45.053 45.100 -0.374 0.000 0.698 98 G HN 0.500 nan 8.290 nan 0.000 0.521 99 I N 1.636 122.246 120.570 0.067 0.000 2.362 99 I HA 0.334 4.516 4.170 0.021 0.000 0.289 99 I C -1.880 174.360 176.117 0.205 0.000 0.994 99 I CA -3.055 58.354 61.300 0.183 0.000 1.158 99 I CB 1.196 39.246 38.000 0.083 0.000 1.315 99 I HN -0.116 nan 8.210 nan 0.000 0.451 100 P HA 0.100 nan 4.420 nan 0.000 0.268 100 P C -0.635 176.577 177.300 -0.147 0.000 1.205 100 P CA -0.272 62.848 63.100 0.032 0.000 0.771 100 P CB 0.634 32.320 31.700 -0.022 0.000 0.858 101 Q N 0.669 120.340 119.800 -0.215 0.000 2.337 101 Q HA 0.280 4.632 4.340 0.021 0.000 0.270 101 Q C -0.320 175.256 176.000 -0.706 0.000 1.002 101 Q CA -0.276 55.288 55.803 -0.398 0.000 0.888 101 Q CB 0.561 29.060 28.738 -0.398 0.000 1.222 101 Q HN 0.249 nan 8.270 nan 0.000 0.400 102 V N 3.400 122.960 119.914 -0.590 0.000 2.417 102 V HA 0.118 4.251 4.120 0.021 0.000 0.291 102 V C -0.606 175.293 176.094 -0.326 0.000 1.024 102 V CA -0.369 61.642 62.300 -0.481 0.000 0.861 102 V CB 0.819 32.473 31.823 -0.281 0.000 0.985 102 V HN 0.779 nan 8.190 nan 0.000 0.436 103 Y N 3.319 123.656 120.300 0.061 0.000 2.522 103 Y HA 0.369 4.932 4.550 0.021 0.000 0.277 103 Y C 0.241 176.312 175.900 0.285 0.000 1.104 103 Y CA -0.282 57.915 58.100 0.161 0.000 1.260 103 Y CB 0.406 38.946 38.460 0.134 0.000 1.151 103 Y HN 0.595 nan 8.280 nan 0.000 0.539 104 Y N -0.777 119.605 120.300 0.137 0.000 2.521 104 Y HA 0.414 4.977 4.550 0.021 0.000 0.326 104 Y C -2.308 173.554 175.900 -0.063 0.000 1.176 104 Y CA -2.368 55.782 58.100 0.082 0.000 1.079 104 Y CB 1.254 39.770 38.460 0.095 0.000 1.341 104 Y HN -0.157 nan 8.280 nan 0.000 0.456 105 F N 4.577 123.912 119.950 -1.025 0.000 2.547 105 F HA 0.877 5.416 4.527 0.021 0.000 0.316 105 F C -0.336 174.774 175.800 -1.150 0.000 1.121 105 F CA 0.123 57.507 58.000 -1.027 0.000 0.911 105 F CB 1.874 39.969 39.000 -1.508 0.000 1.179 105 F HN 0.751 nan 8.300 nan 0.000 0.443 106 G N 4.770 112.816 108.800 -1.257 0.000 2.342 106 G HA2 0.410 4.382 3.960 0.021 0.000 0.297 106 G HA3 0.410 4.382 3.960 0.021 0.000 0.297 106 G C -3.509 171.190 174.900 -0.336 0.000 1.313 106 G CA -0.989 43.721 45.100 -0.650 0.000 0.830 106 G HN 0.367 nan 8.290 nan 0.000 0.506 107 P HA 0.469 nan 4.420 nan 0.000 0.282 107 P C -0.783 176.528 177.300 0.018 0.000 1.249 107 P CA -0.352 62.709 63.100 -0.064 0.000 0.806 107 P CB 1.833 33.516 31.700 -0.029 0.000 0.984 108 C N 3.359 122.680 119.300 0.035 0.000 2.789 108 C HA 0.645 5.117 4.460 0.021 0.000 0.324 108 C C 1.092 176.158 174.990 0.127 0.000 1.042 108 C CA 1.053 60.110 59.018 0.064 0.000 1.396 108 C CB -0.903 26.862 27.740 0.042 0.000 1.870 108 C HN 0.985 nan 8.230 nan 0.000 0.470 109 G N 5.824 114.676 108.800 0.087 0.000 2.622 109 G HA2 -0.283 3.690 3.960 0.021 0.000 0.307 109 G HA3 -0.283 3.690 3.960 0.021 0.000 0.307 109 G C 0.574 175.502 174.900 0.046 0.000 1.226 109 G CA 0.604 45.756 45.100 0.088 0.000 0.997 109 G HN 0.806 nan 8.290 nan 0.000 0.551 110 K N 0.575 120.970 120.400 -0.007 0.000 2.520 110 K HA 0.328 4.661 4.320 0.021 0.000 0.205 110 K C -0.488 175.867 176.600 -0.408 0.000 1.035 110 K CA 0.145 56.311 56.287 -0.200 0.000 1.188 110 K CB 0.099 32.447 32.500 -0.255 0.000 0.894 110 K HN 0.395 nan 8.250 nan 0.000 0.497 111 Y N -0.095 120.190 120.300 -0.026 0.000 2.524 111 Y HA 0.266 4.828 4.550 0.021 0.000 0.344 111 Y C 0.300 176.155 175.900 -0.075 0.000 1.012 111 Y CA -1.420 56.659 58.100 -0.035 0.000 1.068 111 Y CB 1.092 39.534 38.460 -0.031 0.000 1.249 111 Y HN -0.074 nan 8.280 nan 0.000 0.468 112 N N 1.320 120.057 118.700 0.062 0.000 2.498 112 N HA 0.646 5.398 4.740 0.021 0.000 0.287 112 N C -0.999 174.430 175.510 -0.135 0.000 1.097 112 N CA -0.258 52.712 53.050 -0.133 0.000 0.973 112 N CB 1.733 40.155 38.487 -0.108 0.000 1.153 112 N HN 0.743 nan 8.380 nan 0.000 0.472 113 A N 1.734 124.350 122.820 -0.340 0.000 2.386 113 A HA 0.669 5.002 4.320 0.021 0.000 0.311 113 A C -0.726 176.682 177.584 -0.293 0.000 1.068 113 A CA -0.647 51.272 52.037 -0.197 0.000 0.743 113 A CB 1.335 20.281 19.000 -0.089 0.000 1.258 113 A HN 0.674 nan 8.150 nan 0.000 0.429 114 M N 3.103 122.660 119.600 -0.071 0.000 2.253 114 M HA 0.535 5.028 4.480 0.021 0.000 0.314 114 M C -1.797 174.488 176.300 -0.026 0.000 1.019 114 M CA -0.562 54.749 55.300 0.019 0.000 0.932 114 M CB 1.582 34.303 32.600 0.203 0.000 1.606 114 M HN 0.411 nan 8.290 nan 0.000 0.430 115 V N 6.690 126.565 119.914 -0.066 0.000 2.370 115 V HA 0.577 4.710 4.120 0.021 0.000 0.279 115 V C -0.299 175.740 176.094 -0.091 0.000 1.029 115 V CA -0.597 61.583 62.300 -0.199 0.000 0.870 115 V CB 1.123 32.545 31.823 -0.669 0.000 0.984 115 V HN 0.870 nan 8.190 nan 0.000 0.451 116 L N 1.178 122.365 121.223 -0.060 0.000 2.341 116 L HA 0.756 5.108 4.340 0.021 0.000 0.254 116 L C -0.124 176.758 176.870 0.019 0.000 1.040 116 L CA -0.969 53.778 54.840 -0.155 0.000 0.837 116 L CB 1.978 43.902 42.059 -0.225 0.000 1.425 116 L HN 0.537 nan 8.230 nan 0.000 0.414 117 E N 1.118 121.267 120.200 -0.085 0.000 2.465 117 E HA 0.075 4.437 4.350 0.021 0.000 0.260 117 E C -0.905 175.721 176.600 0.043 0.000 0.980 117 E CA -0.482 55.981 56.400 0.105 0.000 0.927 117 E CB 0.952 30.643 29.700 -0.014 0.000 0.934 117 E HN 0.537 nan 8.360 nan 0.000 0.459 118 L N 6.175 127.448 121.223 0.085 0.000 2.418 118 L HA 0.227 4.580 4.340 0.021 0.000 0.274 118 L C -0.875 175.979 176.870 -0.026 0.000 1.135 118 L CA 0.492 55.353 54.840 0.034 0.000 0.870 118 L CB 0.347 42.449 42.059 0.072 0.000 1.154 118 L HN 0.554 nan 8.230 nan 0.000 0.462 119 L N 3.692 124.873 121.223 -0.070 0.000 2.299 119 L HA 0.720 5.072 4.340 0.021 0.000 0.268 119 L C 0.953 177.771 176.870 -0.086 0.000 1.012 119 L CA -0.695 54.064 54.840 -0.136 0.000 0.816 119 L CB 1.384 43.327 42.059 -0.193 0.000 1.355 119 L HN 0.705 nan 8.230 nan 0.000 0.457 120 G N -0.399 108.346 108.800 -0.092 0.000 2.509 120 G HA2 0.423 4.396 3.960 0.021 0.000 0.269 120 G HA3 0.423 4.396 3.960 0.021 0.000 0.269 120 G C -2.582 172.265 174.900 -0.087 0.000 1.416 120 G CA -0.904 44.150 45.100 -0.076 0.000 1.052 120 G HN 0.346 nan 8.290 nan 0.000 0.542 121 P HA 0.131 nan 4.420 nan 0.000 0.269 121 P C 0.269 177.483 177.300 -0.143 0.000 1.215 121 P CA -0.110 62.915 63.100 -0.125 0.000 0.780 121 P CB 0.974 32.576 31.700 -0.163 0.000 0.898 122 S N 1.634 117.284 115.700 -0.084 0.000 2.603 122 S HA 0.147 4.630 4.470 0.021 0.000 0.268 122 S C 1.573 176.131 174.600 -0.071 0.000 1.317 122 S CA -0.613 57.565 58.200 -0.038 0.000 1.012 122 S CB -0.041 63.170 63.200 0.017 0.000 0.926 122 S HN 0.359 nan 8.310 nan 0.000 0.539 123 L N 0.426 121.656 121.223 0.012 0.000 2.127 123 L HA -0.104 4.248 4.340 0.021 0.000 0.211 123 L C 2.852 179.863 176.870 0.235 0.000 1.089 123 L CA 1.768 56.649 54.840 0.068 0.000 0.757 123 L CB -0.662 41.544 42.059 0.246 0.000 0.899 123 L HN 0.813 nan 8.230 nan 0.000 0.434 124 E N 0.551 120.896 120.200 0.242 0.000 2.047 124 E HA -0.213 4.149 4.350 0.021 0.000 0.191 124 E C 1.726 178.462 176.600 0.227 0.000 0.987 124 E CA 1.446 58.021 56.400 0.293 0.000 0.799 124 E CB -0.029 29.810 29.700 0.231 0.000 0.752 124 E HN 0.340 nan 8.360 nan 0.000 0.449 125 D N -0.033 120.433 120.400 0.110 0.000 2.123 125 D HA -0.169 4.483 4.640 0.021 0.000 0.196 125 D C 2.051 178.384 176.300 0.055 0.000 0.992 125 D CA 1.092 55.124 54.000 0.054 0.000 0.833 125 D CB -0.208 40.584 40.800 -0.014 0.000 0.954 125 D HN 0.273 nan 8.370 nan 0.000 0.455 126 L N -0.456 120.779 121.223 0.020 0.000 2.109 126 L HA -0.082 4.270 4.340 0.021 0.000 0.207 126 L C 2.334 179.425 176.870 0.369 0.000 1.086 126 L CA 0.270 55.122 54.840 0.021 0.000 0.760 126 L CB -0.299 41.456 42.059 -0.507 0.000 0.910 126 L HN -0.081 nan 8.230 nan 0.000 0.437 127 F N 1.598 121.644 119.950 0.161 0.000 2.091 127 F HA -0.296 4.243 4.527 0.020 0.000 0.299 127 F C 2.276 178.031 175.800 -0.076 0.000 1.103 127 F CA 1.778 59.645 58.000 -0.221 0.000 1.228 127 F CB -0.350 38.480 39.000 -0.283 0.000 0.984 127 F HN 0.157 nan 8.300 nan 0.000 0.477 128 D N 0.092 120.515 120.400 0.037 0.000 2.097 128 D HA -0.192 4.461 4.640 0.021 0.000 0.195 128 D C 2.334 178.615 176.300 -0.033 0.000 0.989 128 D CA 1.294 55.264 54.000 -0.050 0.000 0.827 128 D CB -0.763 40.053 40.800 0.026 0.000 0.966 128 D HN 0.292 nan 8.370 nan 0.000 0.456 129 L N 0.474 121.721 121.223 0.040 0.000 2.129 129 L HA -0.147 4.206 4.340 0.021 0.000 0.212 129 L C 1.528 178.446 176.870 0.080 0.000 1.087 129 L CA 1.373 56.252 54.840 0.065 0.000 0.757 129 L CB -0.064 42.054 42.059 0.097 0.000 0.896 129 L HN 0.041 nan 8.230 nan 0.000 0.434 130 C N 0.705 120.068 119.300 0.104 0.000 2.492 130 C HA 0.246 4.718 4.460 0.021 0.000 0.317 130 C C 0.327 175.273 174.990 -0.073 0.000 1.347 130 C CA -0.735 58.347 59.018 0.108 0.000 1.759 130 C CB -1.807 26.149 27.740 0.361 0.000 2.127 130 C HN 0.592 nan 8.230 nan 0.000 0.579 131 D N 1.481 121.795 120.400 -0.143 0.000 2.772 131 D HA -0.202 4.451 4.640 0.021 0.000 0.233 131 D C 0.472 176.528 176.300 -0.406 0.000 1.143 131 D CA 0.752 54.628 54.000 -0.206 0.000 0.700 131 D CB -1.088 39.642 40.800 -0.117 0.000 1.076 131 D HN 0.705 nan 8.370 nan 0.000 0.430 132 R N -2.090 117.943 120.500 -0.778 0.000 3.405 132 R HA -0.208 4.145 4.340 0.021 0.000 0.258 132 R C 0.017 175.564 176.300 -1.254 0.000 1.030 132 R CA 1.331 56.409 56.100 -1.703 0.000 0.691 132 R CB -2.351 27.326 30.300 -1.039 0.000 1.093 132 R HN 0.311 nan 8.270 nan 0.000 0.448 133 T N -0.073 114.044 114.554 -0.728 0.000 2.993 133 T HA 0.613 4.976 4.350 0.021 0.000 0.312 133 T C -1.324 173.447 174.700 0.117 0.000 1.115 133 T CA -0.625 61.397 62.100 -0.130 0.000 1.027 133 T CB 0.794 69.640 68.868 -0.036 0.000 1.116 133 T HN 0.139 nan 8.240 nan 0.000 0.464 134 F N 2.798 122.932 119.950 0.305 0.000 2.450 134 F HA 0.541 5.080 4.527 0.020 0.000 0.332 134 F C 1.227 177.055 175.800 0.046 0.000 1.093 134 F CA -1.333 56.746 58.000 0.131 0.000 1.003 134 F CB 1.478 40.514 39.000 0.060 0.000 1.151 134 F HN 0.609 nan 8.300 nan 0.000 0.474 135 S N 2.436 118.239 115.700 0.170 0.000 2.566 135 S HA 0.027 4.510 4.470 0.021 0.000 0.280 135 S C 1.180 175.768 174.600 -0.019 0.000 1.343 135 S CA -0.645 57.575 58.200 0.034 0.000 1.036 135 S CB 0.502 63.643 63.200 -0.098 0.000 0.866 135 S HN 0.680 nan 8.310 nan 0.000 0.526 136 L N 1.831 123.056 121.223 0.003 0.000 2.042 136 L HA -0.093 4.259 4.340 0.021 0.000 0.210 136 L C 2.552 179.300 176.870 -0.204 0.000 1.076 136 L CA 2.299 57.133 54.840 -0.010 0.000 0.749 136 L CB -1.102 41.093 42.059 0.227 0.000 0.893 136 L HN 0.998 nan 8.230 nan 0.000 0.432 137 K N -1.527 118.532 120.400 -0.568 0.000 2.032 137 K HA -0.200 4.132 4.320 0.021 0.000 0.209 137 K C 1.950 178.279 176.600 -0.451 0.000 1.048 137 K CA 2.075 57.832 56.287 -0.884 0.000 0.927 137 K CB -0.333 31.305 32.500 -1.435 0.000 0.712 137 K HN 0.383 nan 8.250 nan 0.000 0.441 138 T N 0.558 114.867 114.554 -0.408 0.000 2.746 138 T HA -0.102 4.260 4.350 0.021 0.000 0.267 138 T C 1.786 176.321 174.700 -0.275 0.000 1.039 138 T CA 1.429 63.305 62.100 -0.375 0.000 1.142 138 T CB -0.061 68.517 68.868 -0.484 0.000 0.866 138 T HN 0.039 nan 8.240 nan 0.000 0.444 139 V N 1.342 121.135 119.914 -0.201 0.000 2.427 139 V HA -0.066 4.067 4.120 0.021 0.000 0.248 139 V C 2.425 178.300 176.094 -0.364 0.000 1.051 139 V CA 1.290 63.493 62.300 -0.161 0.000 1.048 139 V CB -0.580 31.204 31.823 -0.066 0.000 0.666 139 V HN 0.445 nan 8.190 nan 0.000 0.456 140 L N -1.172 119.847 121.223 -0.341 0.000 2.046 140 L HA -0.224 4.128 4.340 0.021 0.000 0.208 140 L C 2.561 179.237 176.870 -0.323 0.000 1.077 140 L CA 1.762 56.392 54.840 -0.351 0.000 0.747 140 L CB -0.516 41.552 42.059 0.015 0.000 0.896 140 L HN 0.297 nan 8.230 nan 0.000 0.432 141 M N -0.536 118.834 119.600 -0.383 0.000 2.117 141 M HA -0.223 4.270 4.480 0.021 0.000 0.262 141 M C 2.319 178.575 176.300 -0.074 0.000 1.065 141 M CA 1.847 56.810 55.300 -0.561 0.000 1.114 141 M CB -0.371 31.631 32.600 -0.996 0.000 1.361 141 M HN 0.211 nan 8.290 nan 0.000 0.408 142 I N 0.047 120.589 120.570 -0.046 0.000 2.142 142 I HA -0.266 3.916 4.170 0.021 0.000 0.240 142 I C 2.713 178.781 176.117 -0.082 0.000 1.078 142 I CA 1.388 62.696 61.300 0.014 0.000 1.343 142 I CB -0.566 37.438 38.000 0.007 0.000 1.046 142 I HN 0.243 nan 8.210 nan 0.000 0.405 143 A N 0.908 123.507 122.820 -0.369 0.000 1.902 143 A HA -0.179 4.153 4.320 0.021 0.000 0.217 143 A C 2.299 179.806 177.584 -0.128 0.000 1.181 143 A CA 1.548 53.193 52.037 -0.653 0.000 0.623 143 A CB -0.893 17.122 19.000 -1.641 0.000 0.818 143 A HN 0.383 nan 8.150 nan 0.000 0.443 144 I N -0.500 120.036 120.570 -0.057 0.000 2.163 144 I HA -0.358 3.824 4.170 0.021 0.000 0.243 144 I C 2.847 179.001 176.117 0.061 0.000 1.085 144 I CA 1.830 63.166 61.300 0.060 0.000 1.347 144 I CB -0.454 37.584 38.000 0.063 0.000 1.044 144 I HN 0.441 nan 8.210 nan 0.000 0.408 145 Q N 0.254 120.101 119.800 0.077 0.000 2.084 145 Q HA -0.157 4.195 4.340 0.021 0.000 0.202 145 Q C 2.343 178.373 176.000 0.050 0.000 0.978 145 Q CA 1.350 57.196 55.803 0.071 0.000 0.844 145 Q CB -0.097 28.721 28.738 0.133 0.000 0.898 145 Q HN 0.539 nan 8.270 nan 0.000 0.426 146 L N 0.022 121.274 121.223 0.048 0.000 2.240 146 L HA -0.083 4.269 4.340 0.021 0.000 0.211 146 L C 2.162 179.098 176.870 0.109 0.000 1.106 146 L CA 0.394 55.244 54.840 0.018 0.000 0.793 146 L CB -0.244 41.746 42.059 -0.114 0.000 0.927 146 L HN 0.251 nan 8.230 nan 0.000 0.446 147 I N -0.505 120.187 120.570 0.202 0.000 2.163 147 I HA -0.300 3.882 4.170 0.021 0.000 0.243 147 I C 2.624 178.823 176.117 0.135 0.000 1.085 147 I CA 1.296 62.751 61.300 0.259 0.000 1.347 147 I CB -0.254 37.937 38.000 0.318 0.000 1.044 147 I HN 0.144 nan 8.210 nan 0.000 0.408 148 S N 0.120 115.865 115.700 0.075 0.000 2.368 148 S HA -0.208 4.275 4.470 0.021 0.000 0.225 148 S C 2.054 176.654 174.600 -0.001 0.000 1.030 148 S CA 1.235 59.441 58.200 0.010 0.000 0.999 148 S CB -0.284 62.918 63.200 0.003 0.000 0.844 148 S HN 0.255 nan 8.310 nan 0.000 0.459 149 R N 1.083 121.593 120.500 0.015 0.000 2.083 149 R HA 0.015 4.367 4.340 0.021 0.000 0.237 149 R C 2.214 178.520 176.300 0.010 0.000 1.137 149 R CA 1.571 57.690 56.100 0.031 0.000 0.951 149 R CB -0.655 29.671 30.300 0.044 0.000 0.851 149 R HN 0.278 nan 8.270 nan 0.000 0.434 150 M N 0.553 120.116 119.600 -0.062 0.000 2.117 150 M HA -0.104 4.388 4.480 0.021 0.000 0.262 150 M C 1.931 177.930 176.300 -0.502 0.000 1.065 150 M CA 1.770 56.918 55.300 -0.253 0.000 1.114 150 M CB -0.384 32.126 32.600 -0.151 0.000 1.361 150 M HN 0.294 nan 8.290 nan 0.000 0.408 151 E N -1.561 118.391 120.200 -0.414 0.000 2.110 151 E HA -0.272 4.090 4.350 0.021 0.000 0.193 151 E C 2.028 178.437 176.600 -0.319 0.000 0.988 151 E CA 1.385 57.347 56.400 -0.730 0.000 0.804 151 E CB -0.352 28.812 29.700 -0.895 0.000 0.745 151 E HN 0.621 nan 8.360 nan 0.000 0.458 152 Y N 0.786 120.950 120.300 -0.227 0.000 2.114 152 Y HA -0.253 4.309 4.550 0.020 0.000 0.284 152 Y C 2.133 178.006 175.900 -0.045 0.000 1.143 152 Y CA 1.813 59.849 58.100 -0.107 0.000 1.135 152 Y CB -0.418 38.001 38.460 -0.068 0.000 0.980 152 Y HN -0.093 nan 8.280 nan 0.000 0.499 153 V N 0.521 120.463 119.914 0.046 0.000 2.252 153 V HA -0.413 3.720 4.120 0.021 0.000 0.249 153 V C 2.178 178.347 176.094 0.126 0.000 1.056 153 V CA 2.573 64.924 62.300 0.085 0.000 1.022 153 V CB -1.031 30.910 31.823 0.197 0.000 0.641 153 V HN 0.575 nan 8.190 nan 0.000 0.445 154 H N 0.353 119.446 119.070 0.039 0.000 2.387 154 H HA -0.141 4.427 4.556 0.020 0.000 0.299 154 H C 2.510 177.910 175.328 0.119 0.000 1.099 154 H CA 1.330 57.445 56.048 0.112 0.000 1.315 154 H CB -0.069 29.727 29.762 0.057 0.000 1.380 154 H HN 0.602 nan 8.280 nan 0.000 0.513 155 S N 0.751 116.474 115.700 0.040 0.000 2.442 155 S HA -0.084 4.399 4.470 0.021 0.000 0.236 155 S C 1.549 176.071 174.600 -0.131 0.000 1.007 155 S CA 0.838 58.996 58.200 -0.070 0.000 0.965 155 S CB 0.069 63.153 63.200 -0.194 0.000 0.773 155 S HN 0.200 nan 8.310 nan 0.000 0.504 156 K N 1.367 121.668 120.400 -0.166 0.000 2.446 156 K HA 0.255 4.587 4.320 0.021 0.000 0.203 156 K C -0.094 176.471 176.600 -0.059 0.000 1.027 156 K CA -0.063 56.132 56.287 -0.154 0.000 1.166 156 K CB -0.389 31.974 32.500 -0.228 0.000 0.869 156 K HN 0.364 nan 8.250 nan 0.000 0.504 157 N N 0.321 119.017 118.700 -0.006 0.000 2.829 157 N HA -0.174 4.578 4.740 0.021 0.000 0.250 157 N C -0.780 174.717 175.510 -0.021 0.000 1.090 157 N CA 0.643 53.569 53.050 -0.208 0.000 0.781 157 N CB -1.609 36.698 38.487 -0.301 0.000 1.124 157 N HN 0.242 nan 8.380 nan 0.000 0.559 158 L N 0.933 122.330 121.223 0.291 0.000 2.334 158 L HA 0.635 4.987 4.340 0.021 0.000 0.276 158 L C 0.909 178.017 176.870 0.397 0.000 1.014 158 L CA -1.097 53.910 54.840 0.277 0.000 0.815 158 L CB 1.571 43.704 42.059 0.123 0.000 1.268 158 L HN 0.085 nan 8.230 nan 0.000 0.428 159 I N -1.586 119.116 120.570 0.219 0.000 2.607 159 I HA 0.294 4.477 4.170 0.021 0.000 0.305 159 I C -0.025 176.155 176.117 0.104 0.000 0.995 159 I CA -0.599 60.763 61.300 0.104 0.000 1.148 159 I CB 1.604 39.532 38.000 -0.119 0.000 1.323 159 I HN 0.575 nan 8.210 nan 0.000 0.461 160 Y N 3.751 124.061 120.300 0.017 0.000 2.314 160 Y HA 0.235 4.797 4.550 0.020 0.000 0.294 160 Y C 1.370 177.177 175.900 -0.156 0.000 1.139 160 Y CA 0.819 58.859 58.100 -0.101 0.000 1.162 160 Y CB 0.252 38.654 38.460 -0.097 0.000 1.121 160 Y HN 0.723 nan 8.280 nan 0.000 0.529 161 R N 0.052 120.443 120.500 -0.182 0.000 3.951 161 R HA -0.229 4.123 4.340 0.021 0.000 0.352 161 R C -0.664 175.425 176.300 -0.353 0.000 1.178 161 R CA 1.052 57.017 56.100 -0.224 0.000 0.949 161 R CB -2.266 27.917 30.300 -0.195 0.000 1.452 161 R HN 0.379 nan 8.270 nan 0.000 0.540 162 D N 0.183 120.208 120.400 -0.625 0.000 2.865 162 D HA 0.159 4.812 4.640 0.021 0.000 0.347 162 D C -0.508 175.709 176.300 -0.138 0.000 1.498 162 D CA -0.191 53.507 54.000 -0.504 0.000 0.787 162 D CB 0.792 41.136 40.800 -0.758 0.000 1.190 162 D HN -0.005 nan 8.370 nan 0.000 0.445 163 V N 2.377 122.374 119.914 0.138 0.000 2.540 163 V HA 0.205 4.338 4.120 0.021 0.000 0.297 163 V C 0.374 176.507 176.094 0.066 0.000 1.024 163 V CA 0.658 63.118 62.300 0.267 0.000 1.105 163 V CB 0.272 32.240 31.823 0.242 0.000 0.938 163 V HN 0.335 nan 8.190 nan 0.000 0.482 164 K N 4.017 124.403 120.400 -0.024 0.000 2.639 164 K HA 0.392 4.725 4.320 0.021 0.000 0.279 164 K C -2.985 173.556 176.600 -0.099 0.000 0.976 164 K CA -1.441 54.671 56.287 -0.292 0.000 0.861 164 K CB 1.319 33.809 32.500 -0.016 0.000 1.436 164 K HN 0.109 nan 8.250 nan 0.000 0.400 165 P HA -0.146 nan 4.420 nan 0.000 0.218 165 P C 0.345 177.758 177.300 0.189 0.000 1.149 165 P CA 1.253 64.479 63.100 0.211 0.000 0.817 165 P CB 0.157 31.997 31.700 0.233 0.000 0.785 166 E N -0.644 119.599 120.200 0.071 0.000 2.204 166 E HA -0.128 4.235 4.350 0.021 0.000 0.195 166 E C 1.137 177.709 176.600 -0.048 0.000 0.990 166 E CA 0.885 57.303 56.400 0.031 0.000 0.821 166 E CB -0.730 28.987 29.700 0.028 0.000 0.750 166 E HN 0.261 nan 8.360 nan 0.000 0.477 167 N N -0.372 118.214 118.700 -0.189 0.000 2.270 167 N HA 0.071 4.824 4.740 0.021 0.000 0.198 167 N C -0.956 174.168 175.510 -0.643 0.000 1.117 167 N CA 0.174 52.998 53.050 -0.377 0.000 0.845 167 N CB 0.360 38.596 38.487 -0.418 0.000 0.980 167 N HN 0.031 nan 8.380 nan 0.000 0.486 168 F N 0.670 120.643 119.950 0.039 0.000 2.427 168 F HA 0.449 4.989 4.527 0.021 0.000 0.348 168 F C -0.240 175.576 175.800 0.027 0.000 1.125 168 F CA -0.909 57.118 58.000 0.044 0.000 0.989 168 F CB 1.091 40.129 39.000 0.062 0.000 1.165 168 F HN -0.294 nan 8.300 nan 0.000 0.442 169 L N 4.352 125.683 121.223 0.181 0.000 2.346 169 L HA 0.587 4.939 4.340 0.021 0.000 0.274 169 L C 0.180 177.124 176.870 0.122 0.000 1.007 169 L CA -1.006 53.878 54.840 0.074 0.000 0.818 169 L CB 1.678 43.745 42.059 0.014 0.000 1.284 169 L HN 0.514 nan 8.230 nan 0.000 0.424 170 I N -1.012 119.554 120.570 -0.006 0.000 3.004 170 I HA 0.625 4.807 4.170 0.021 0.000 0.287 170 I C 0.907 177.049 176.117 0.041 0.000 1.144 170 I CA -0.200 61.139 61.300 0.065 0.000 1.353 170 I CB 0.407 38.376 38.000 -0.051 0.000 1.417 170 I HN 0.580 nan 8.210 nan 0.000 0.602 171 G N 2.727 111.590 108.800 0.105 0.000 2.535 171 G HA2 0.463 4.436 3.960 0.021 0.000 0.282 171 G HA3 0.463 4.436 3.960 0.021 0.000 0.282 171 G C -0.375 174.520 174.900 -0.010 0.000 1.350 171 G CA -1.006 44.072 45.100 -0.037 0.000 1.039 171 G HN 0.726 nan 8.290 nan 0.000 0.509 172 R N 0.304 120.799 120.500 -0.009 0.000 2.540 172 R HA 0.293 4.646 4.340 0.021 0.000 0.287 172 R C -1.442 174.878 176.300 0.034 0.000 0.980 172 R CA -1.672 54.433 56.100 0.010 0.000 0.966 172 R CB 2.009 32.314 30.300 0.008 0.000 1.106 172 R HN 0.252 nan 8.270 nan 0.000 0.480 173 P HA -0.243 nan 4.420 nan 0.000 0.216 173 P C 1.243 178.567 177.300 0.040 0.000 1.157 173 P CA 1.797 64.923 63.100 0.042 0.000 0.880 173 P CB -0.034 31.690 31.700 0.040 0.000 0.791 174 G N -0.566 108.259 108.800 0.042 0.000 2.503 174 G HA2 -0.384 3.588 3.960 0.021 0.000 0.221 174 G HA3 -0.384 3.588 3.960 0.021 0.000 0.221 174 G C 1.581 176.510 174.900 0.048 0.000 1.131 174 G CA 1.436 46.564 45.100 0.047 0.000 0.756 174 G HN 0.550 nan 8.290 nan 0.000 0.572 175 N N -0.447 118.284 118.700 0.051 0.000 2.398 175 N HA 0.380 5.133 4.740 0.021 0.000 0.188 175 N C 1.599 177.140 175.510 0.053 0.000 1.122 175 N CA 1.757 54.841 53.050 0.057 0.000 0.866 175 N CB -0.651 37.875 38.487 0.064 0.000 0.970 175 N HN 1.221 nan 8.380 nan 0.000 0.462 176 K N -0.764 119.661 120.400 0.042 0.000 3.274 176 K HA -0.199 4.133 4.320 0.021 0.000 0.300 176 K C 1.112 177.726 176.600 0.023 0.000 1.230 176 K CA 2.437 58.741 56.287 0.028 0.000 0.884 176 K CB -3.165 29.349 32.500 0.023 0.000 1.242 176 K HN 1.423 nan 8.250 nan 0.000 0.467 177 T N -2.645 111.943 114.554 0.056 0.000 3.200 177 T HA 0.190 4.553 4.350 0.021 0.000 0.284 177 T C 1.610 176.391 174.700 0.134 0.000 1.009 177 T CA 0.551 62.708 62.100 0.096 0.000 0.907 177 T CB 0.665 69.656 68.868 0.204 0.000 1.120 177 T HN 0.661 nan 8.240 nan 0.000 0.534 178 Q N 2.096 121.945 119.800 0.082 0.000 2.181 178 Q HA -0.239 4.114 4.340 0.021 0.000 0.205 178 Q C 1.908 177.999 176.000 0.152 0.000 0.980 178 Q CA 1.653 57.519 55.803 0.105 0.000 0.862 178 Q CB -0.534 28.258 28.738 0.090 0.000 0.905 178 Q HN 0.772 nan 8.270 nan 0.000 0.429 179 Q N 0.786 120.618 119.800 0.054 0.000 2.378 179 Q HA 0.055 4.407 4.340 0.021 0.000 0.205 179 Q C 0.236 176.311 176.000 0.126 0.000 0.954 179 Q CA 0.374 56.195 55.803 0.030 0.000 0.901 179 Q CB -0.150 28.190 28.738 -0.664 0.000 0.981 179 Q HN 0.203 nan 8.270 nan 0.000 0.483 180 V N 3.332 123.293 119.914 0.078 0.000 2.498 180 V HA 0.132 4.265 4.120 0.021 0.000 0.279 180 V C 0.394 176.561 176.094 0.122 0.000 1.048 180 V CA -0.648 61.686 62.300 0.057 0.000 0.967 180 V CB 1.148 32.888 31.823 -0.138 0.000 0.988 180 V HN 0.203 nan 8.190 nan 0.000 0.473 181 I N 5.178 125.830 120.570 0.138 0.000 2.379 181 I HA 0.289 4.471 4.170 0.021 0.000 0.290 181 I C 0.288 176.449 176.117 0.072 0.000 1.063 181 I CA -0.006 61.385 61.300 0.152 0.000 1.351 181 I CB -0.204 37.884 38.000 0.146 0.000 1.410 181 I HN 0.627 nan 8.210 nan 0.000 0.505 182 H N 5.554 124.716 119.070 0.154 0.000 2.496 182 H HA 0.563 5.131 4.556 0.021 0.000 0.342 182 H C -0.132 175.335 175.328 0.233 0.000 1.170 182 H CA -0.572 55.572 56.048 0.159 0.000 1.274 182 H CB 2.166 31.995 29.762 0.112 0.000 1.538 182 H HN 0.554 nan 8.280 nan 0.000 0.542 183 I N 3.513 124.281 120.570 0.329 0.000 2.404 183 I HA 0.376 4.559 4.170 0.021 0.000 0.293 183 I C -0.753 175.494 176.117 0.216 0.000 0.992 183 I CA -0.617 60.773 61.300 0.150 0.000 1.149 183 I CB 0.419 38.459 38.000 0.066 0.000 1.315 183 I HN 0.608 nan 8.210 nan 0.000 0.446 184 I N 3.524 124.108 120.570 0.023 0.000 3.294 184 I HA 0.626 4.808 4.170 0.021 0.000 0.311 184 I C -0.959 175.183 176.117 0.042 0.000 1.111 184 I CA -0.687 60.742 61.300 0.215 0.000 0.976 184 I CB 1.810 39.910 38.000 0.167 0.000 1.260 184 I HN 0.589 nan 8.210 nan 0.000 0.474 185 D N 1.230 121.754 120.400 0.206 0.000 3.515 185 D HA -0.196 4.456 4.640 0.021 0.000 0.247 185 D C -0.757 175.462 176.300 -0.135 0.000 1.084 185 D CA 0.664 54.707 54.000 0.072 0.000 1.030 185 D CB -0.910 39.871 40.800 -0.032 0.000 0.946 185 D HN 0.593 nan 8.370 nan 0.000 0.420 186 F N 0.469 120.414 119.950 -0.008 0.000 2.660 186 F HA 0.411 4.951 4.527 0.021 0.000 0.297 186 F C 2.115 177.880 175.800 -0.058 0.000 1.132 186 F CA 0.298 58.225 58.000 -0.122 0.000 1.372 186 F CB 0.166 38.992 39.000 -0.288 0.000 1.003 186 F HN 0.367 nan 8.300 nan 0.000 0.524 187 A N -0.029 122.849 122.820 0.097 0.000 1.972 187 A HA -0.085 4.248 4.320 0.021 0.000 0.219 187 A C 1.949 179.575 177.584 0.069 0.000 1.169 187 A CA 1.274 53.394 52.037 0.139 0.000 0.635 187 A CB -0.506 18.550 19.000 0.093 0.000 0.810 187 A HN 0.459 nan 8.150 nan 0.000 0.446 188 L N -0.559 120.594 121.223 -0.118 0.000 2.592 188 L HA 0.220 4.572 4.340 0.021 0.000 0.227 188 L C 1.361 178.074 176.870 -0.261 0.000 1.127 188 L CA -0.192 54.546 54.840 -0.170 0.000 0.884 188 L CB -0.398 41.518 42.059 -0.239 0.000 1.065 188 L HN 0.405 nan 8.230 nan 0.000 0.457 189 A N 0.954 123.529 122.820 -0.408 0.000 2.366 189 A HA 0.326 4.658 4.320 0.021 0.000 0.250 189 A C 0.127 177.340 177.584 -0.619 0.000 1.099 189 A CA 0.188 51.845 52.037 -0.633 0.000 0.794 189 A CB 0.492 18.949 19.000 -0.905 0.000 1.056 189 A HN 0.227 nan 8.150 nan 0.000 0.499 190 K N -0.027 120.125 120.400 -0.413 0.000 2.542 190 K HA 0.303 4.635 4.320 0.021 0.000 0.259 190 K C -1.106 175.508 176.600 0.023 0.000 0.932 190 K CA -0.373 55.869 56.287 -0.075 0.000 0.820 190 K CB 1.594 34.092 32.500 -0.002 0.000 1.345 190 K HN 0.769 nan 8.250 nan 0.000 0.432 191 E N 3.308 123.595 120.200 0.145 0.000 2.217 191 E HA 0.017 4.380 4.350 0.021 0.000 0.279 191 E C -0.156 176.446 176.600 0.004 0.000 1.068 191 E CA -0.098 56.346 56.400 0.073 0.000 0.882 191 E CB 0.361 30.106 29.700 0.074 0.000 1.039 191 E HN 0.577 nan 8.360 nan 0.000 0.418 192 Y N 4.092 124.313 120.300 -0.132 0.000 2.458 192 Y HA 0.340 4.903 4.550 0.022 0.000 0.254 192 Y C -0.035 175.669 175.900 -0.328 0.000 1.120 192 Y CA -0.533 57.399 58.100 -0.280 0.000 1.282 192 Y CB 0.550 38.756 38.460 -0.423 0.000 1.109 192 Y HN 0.204 nan 8.280 nan 0.000 0.526 193 I N 3.077 123.170 120.570 -0.794 0.000 2.330 193 I HA 0.125 4.308 4.170 0.021 0.000 0.289 193 I C -0.240 175.741 176.117 -0.227 0.000 1.001 193 I CA -1.193 59.821 61.300 -0.476 0.000 1.193 193 I CB 0.678 38.377 38.000 -0.502 0.000 1.345 193 I HN 0.233 nan 8.210 nan 0.000 0.461 194 D N 9.563 129.897 120.400 -0.109 0.000 2.434 194 D HA 0.035 4.687 4.640 0.021 0.000 0.252 194 D C -1.463 174.803 176.300 -0.057 0.000 1.185 194 D CA -0.981 52.988 54.000 -0.052 0.000 0.886 194 D CB 1.904 42.701 40.800 -0.005 0.000 1.148 194 D HN 0.279 nan 8.370 nan 0.000 0.483 195 P HA -0.134 nan 4.420 nan 0.000 0.219 195 P C 0.981 178.261 177.300 -0.034 0.000 1.150 195 P CA 1.070 64.140 63.100 -0.051 0.000 0.814 195 P CB 0.221 31.893 31.700 -0.047 0.000 0.787 196 E N 0.347 120.533 120.200 -0.023 0.000 2.042 196 E HA -0.100 4.263 4.350 0.021 0.000 0.189 196 E C 1.984 178.578 176.600 -0.010 0.000 0.974 196 E CA 1.696 58.087 56.400 -0.014 0.000 0.806 196 E CB -1.556 28.139 29.700 -0.009 0.000 0.769 196 E HN 0.175 nan 8.360 nan 0.000 0.451 197 T N -1.220 113.331 114.554 -0.004 0.000 2.995 197 T HA -0.018 4.345 4.350 0.021 0.000 0.269 197 T C 1.076 175.777 174.700 0.002 0.000 1.091 197 T CA 0.701 62.804 62.100 0.005 0.000 1.128 197 T CB -0.205 68.675 68.868 0.019 0.000 0.891 197 T HN 0.092 nan 8.240 nan 0.000 0.492 198 K N 0.249 120.641 120.400 -0.012 0.000 3.274 198 K HA -0.135 4.197 4.320 0.021 0.000 0.300 198 K C -0.327 176.274 176.600 0.001 0.000 1.230 198 K CA 0.869 57.144 56.287 -0.021 0.000 0.884 198 K CB -1.539 30.952 32.500 -0.015 0.000 1.242 198 K HN 0.580 nan 8.250 nan 0.000 0.467 199 K N 0.913 121.329 120.400 0.026 0.000 2.130 199 K HA 0.186 4.519 4.320 0.021 0.000 0.268 199 K C 0.320 176.993 176.600 0.121 0.000 0.983 199 K CA -0.722 55.617 56.287 0.086 0.000 0.893 199 K CB 0.954 33.514 32.500 0.100 0.000 1.066 199 K HN 0.077 nan 8.250 nan 0.000 0.450 200 H N 3.714 122.854 119.070 0.116 0.000 3.115 200 H HA -0.067 4.501 4.556 0.021 0.000 0.324 200 H C 0.203 175.684 175.328 0.256 0.000 1.007 200 H CA 0.287 56.455 56.048 0.200 0.000 1.385 200 H CB 0.300 30.280 29.762 0.363 0.000 1.351 200 H HN 0.523 nan 8.280 nan 0.000 0.592 201 I N 4.014 124.712 120.570 0.213 0.000 2.932 201 I HA 0.071 4.253 4.170 0.021 0.000 0.295 201 I C -2.147 174.335 176.117 0.608 0.000 1.227 201 I CA -1.463 60.029 61.300 0.320 0.000 1.429 201 I CB 0.014 38.134 38.000 0.200 0.000 1.339 201 I HN 0.378 nan 8.210 nan 0.000 0.589 202 P HA -0.019 nan 4.420 nan 0.000 0.272 202 P C -0.999 176.399 177.300 0.163 0.000 1.223 202 P CA 0.067 63.402 63.100 0.392 0.000 0.784 202 P CB 0.410 32.235 31.700 0.208 0.000 0.923 203 Y N 3.907 124.075 120.300 -0.220 0.000 2.497 203 Y HA 0.159 4.722 4.550 0.021 0.000 0.334 203 Y C 0.937 176.597 175.900 -0.400 0.000 1.199 203 Y CA 0.639 58.185 58.100 -0.922 0.000 1.425 203 Y CB 0.473 38.416 38.460 -0.860 0.000 1.291 203 Y HN 0.503 nan 8.280 nan 0.000 0.562 204 R N 2.983 122.733 120.500 -1.250 0.000 2.741 204 R HA 0.603 4.956 4.340 0.021 0.000 0.274 204 R C -1.467 174.221 176.300 -1.020 0.000 1.029 204 R CA -1.126 54.447 56.100 -0.878 0.000 0.880 204 R CB 1.523 31.615 30.300 -0.346 0.000 1.264 204 R HN 0.603 nan 8.270 nan 0.000 0.465 205 E N -0.679 119.107 120.200 -0.691 0.000 2.504 205 E HA 0.304 4.667 4.350 0.021 0.000 0.235 205 E C -1.036 175.249 176.600 -0.525 0.000 0.827 205 E CA -1.110 54.877 56.400 -0.687 0.000 0.903 205 E CB 0.966 30.176 29.700 -0.817 0.000 1.622 205 E HN 0.847 nan 8.360 nan 0.000 0.392 206 H N -0.691 118.298 119.070 -0.136 0.000 2.690 206 H HA -0.135 4.433 4.556 0.021 0.000 0.309 206 H C -0.819 174.444 175.328 -0.108 0.000 1.138 206 H CA 0.442 56.429 56.048 -0.101 0.000 1.142 206 H CB -1.602 28.113 29.762 -0.077 0.000 1.410 206 H HN -0.013 nan 8.280 nan 0.000 0.409 207 K N 1.615 121.966 120.400 -0.082 0.000 2.249 207 K HA 0.268 4.600 4.320 0.021 0.000 0.280 207 K C 0.512 177.052 176.600 -0.101 0.000 1.033 207 K CA 0.146 56.379 56.287 -0.090 0.000 0.946 207 K CB 1.128 33.551 32.500 -0.127 0.000 1.005 207 K HN 0.473 nan 8.250 nan 0.000 0.469 208 S N 3.209 118.856 115.700 -0.087 0.000 2.544 208 S HA 0.053 4.535 4.470 0.021 0.000 0.290 208 S C 0.739 175.230 174.600 -0.181 0.000 1.276 208 S CA -0.604 57.526 58.200 -0.117 0.000 1.075 208 S CB -0.027 63.129 63.200 -0.074 0.000 0.849 208 S HN 0.391 nan 8.310 nan 0.000 0.494 209 L N 3.027 124.067 121.223 -0.306 0.000 2.483 209 L HA 0.165 4.517 4.340 0.021 0.000 0.276 209 L C 0.912 177.609 176.870 -0.289 0.000 1.213 209 L CA 0.159 54.750 54.840 -0.414 0.000 0.843 209 L CB 0.082 41.624 42.059 -0.862 0.000 1.107 209 L HN 0.719 nan 8.230 nan 0.000 0.487 210 T N 1.463 115.878 114.554 -0.231 0.000 2.829 210 T HA 0.660 5.022 4.350 0.021 0.000 0.280 210 T C 0.115 174.736 174.700 -0.131 0.000 0.999 210 T CA 0.375 62.383 62.100 -0.154 0.000 0.983 210 T CB 1.739 70.528 68.868 -0.132 0.000 0.968 210 T HN 1.026 nan 8.240 nan 0.000 0.446 211 G N 2.217 110.965 108.800 -0.086 0.000 2.685 211 G HA2 -0.128 3.844 3.960 0.021 0.000 0.387 211 G HA3 -0.128 3.844 3.960 0.021 0.000 0.387 211 G C -0.330 174.593 174.900 0.039 0.000 1.324 211 G CA -0.804 44.269 45.100 -0.046 0.000 0.878 211 G HN 0.801 nan 8.290 nan 0.000 0.527 212 T N 1.112 115.711 114.554 0.075 0.000 2.856 212 T HA 0.550 4.912 4.350 0.021 0.000 0.292 212 T C 1.838 176.589 174.700 0.085 0.000 0.980 212 T CA 1.033 63.189 62.100 0.094 0.000 1.091 212 T CB 1.273 70.205 68.868 0.107 0.000 0.936 212 T HN 1.744 nan 8.240 nan 0.000 0.503 213 A N 4.083 126.963 122.820 0.100 0.000 1.948 213 A HA -0.171 4.161 4.320 0.021 0.000 0.220 213 A C 2.281 179.891 177.584 0.043 0.000 1.177 213 A CA 1.701 53.815 52.037 0.128 0.000 0.636 213 A CB -0.483 18.529 19.000 0.020 0.000 0.815 213 A HN 0.848 nan 8.150 nan 0.000 0.449 214 R N -2.015 118.395 120.500 -0.150 0.000 2.105 214 R HA -0.179 4.173 4.340 0.021 0.000 0.239 214 R C 1.311 177.427 176.300 -0.307 0.000 1.135 214 R CA 2.022 57.935 56.100 -0.312 0.000 0.967 214 R CB -0.214 29.567 30.300 -0.865 0.000 0.861 214 R HN 0.684 nan 8.270 nan 0.000 0.442 215 Y N -0.439 119.965 120.300 0.174 0.000 2.462 215 Y HA 0.172 4.733 4.550 0.020 0.000 0.253 215 Y C 0.863 176.956 175.900 0.322 0.000 1.095 215 Y CA -0.460 57.780 58.100 0.234 0.000 1.283 215 Y CB -0.106 38.394 38.460 0.067 0.000 1.138 215 Y HN 0.029 nan 8.280 nan 0.000 0.522 216 M N 1.095 120.851 119.600 0.259 0.000 2.252 216 M HA 0.190 4.682 4.480 0.021 0.000 0.321 216 M C 0.669 177.109 176.300 0.233 0.000 1.070 216 M CA -0.036 55.350 55.300 0.143 0.000 1.143 216 M CB 0.545 33.099 32.600 -0.076 0.000 1.498 216 M HN 0.216 nan 8.290 nan 0.000 0.445 217 S N 2.809 118.583 115.700 0.123 0.000 2.573 217 S HA 0.176 4.658 4.470 0.021 0.000 0.277 217 S C 0.979 175.684 174.600 0.175 0.000 1.346 217 S CA -0.625 57.650 58.200 0.125 0.000 1.034 217 S CB 0.468 63.681 63.200 0.021 0.000 0.879 217 S HN 0.808 nan 8.310 nan 0.000 0.528 218 I N 1.489 122.153 120.570 0.157 0.000 2.151 218 I HA -0.250 3.932 4.170 0.021 0.000 0.243 218 I C 2.252 178.421 176.117 0.086 0.000 1.080 218 I CA 1.425 62.785 61.300 0.101 0.000 1.339 218 I CB -0.601 37.415 38.000 0.027 0.000 1.039 218 I HN 0.668 nan 8.210 nan 0.000 0.409 219 N N 0.361 119.091 118.700 0.050 0.000 2.223 219 N HA -0.137 4.615 4.740 0.021 0.000 0.185 219 N C 1.807 177.317 175.510 -0.001 0.000 1.016 219 N CA 1.773 54.843 53.050 0.032 0.000 0.863 219 N CB -0.560 37.953 38.487 0.044 0.000 0.983 219 N HN 0.369 nan 8.380 nan 0.000 0.429 220 T N 0.835 115.372 114.554 -0.029 0.000 2.684 220 T HA -0.143 4.219 4.350 0.021 0.000 0.267 220 T C 1.594 176.191 174.700 -0.173 0.000 1.036 220 T CA 1.078 63.107 62.100 -0.120 0.000 1.148 220 T CB -0.444 68.327 68.868 -0.162 0.000 0.863 220 T HN 0.375 nan 8.240 nan 0.000 0.436 221 H N 0.962 119.976 119.070 -0.093 0.000 2.390 221 H HA -0.006 4.562 4.556 0.021 0.000 0.298 221 H C 1.997 177.270 175.328 -0.093 0.000 1.106 221 H CA 1.094 57.082 56.048 -0.099 0.000 1.297 221 H CB -0.393 29.321 29.762 -0.080 0.000 1.375 221 H HN 0.318 nan 8.280 nan 0.000 0.509 222 L N -0.196 121.046 121.223 0.033 0.000 2.610 222 L HA 0.053 4.405 4.340 0.021 0.000 0.232 222 L C 1.561 178.391 176.870 -0.068 0.000 1.149 222 L CA 0.508 55.342 54.840 -0.009 0.000 0.872 222 L CB -0.006 42.053 42.059 -0.002 0.000 0.992 222 L HN 0.364 nan 8.230 nan 0.000 0.447 223 G N 0.244 108.981 108.800 -0.105 0.000 2.153 223 G HA2 -0.291 3.681 3.960 0.021 0.000 0.252 223 G HA3 -0.291 3.681 3.960 0.021 0.000 0.252 223 G C 0.270 175.053 174.900 -0.196 0.000 0.994 223 G CA -0.025 44.986 45.100 -0.148 0.000 0.698 223 G HN 0.406 nan 8.290 nan 0.000 0.521 224 K N 0.379 120.678 120.400 -0.168 0.000 2.326 224 K HA 0.353 4.685 4.320 0.021 0.000 0.275 224 K C 0.541 177.022 176.600 -0.199 0.000 1.018 224 K CA -0.543 55.606 56.287 -0.230 0.000 0.962 224 K CB 0.776 33.241 32.500 -0.058 0.000 0.953 224 K HN 0.242 nan 8.250 nan 0.000 0.475 225 E N 2.729 122.743 120.200 -0.310 0.000 2.652 225 E HA -0.147 4.216 4.350 0.021 0.000 0.255 225 E C -0.664 176.018 176.600 0.137 0.000 0.952 225 E CA 0.777 57.114 56.400 -0.105 0.000 0.947 225 E CB 0.305 29.908 29.700 -0.162 0.000 0.912 225 E HN 0.210 nan 8.360 nan 0.000 0.489 226 Q N 2.374 122.217 119.800 0.073 0.000 2.340 226 Q HA 0.345 4.697 4.340 0.021 0.000 0.249 226 Q C -0.203 175.810 176.000 0.022 0.000 0.957 226 Q CA -0.060 55.773 55.803 0.050 0.000 0.882 226 Q CB 1.253 29.974 28.738 -0.029 0.000 1.235 226 Q HN 0.729 nan 8.270 nan 0.000 0.439 227 S N 0.797 116.426 115.700 -0.118 0.000 2.911 227 S HA 0.410 4.892 4.470 0.021 0.000 0.319 227 S C 0.499 174.868 174.600 -0.385 0.000 1.154 227 S CA -0.966 57.012 58.200 -0.370 0.000 0.857 227 S CB 1.125 63.877 63.200 -0.745 0.000 1.279 227 S HN 0.656 nan 8.310 nan 0.000 0.593 228 R N 0.960 121.109 120.500 -0.586 0.000 2.105 228 R HA -0.093 4.259 4.340 0.021 0.000 0.239 228 R C 2.604 178.788 176.300 -0.192 0.000 1.135 228 R CA 1.829 57.541 56.100 -0.647 0.000 0.967 228 R CB -0.539 29.296 30.300 -0.775 0.000 0.861 228 R HN 0.764 nan 8.270 nan 0.000 0.442 229 R N 0.895 121.277 120.500 -0.196 0.000 2.105 229 R HA -0.144 4.208 4.340 0.021 0.000 0.239 229 R C 1.048 177.314 176.300 -0.057 0.000 1.135 229 R CA 1.957 57.985 56.100 -0.120 0.000 0.967 229 R CB -0.500 29.709 30.300 -0.152 0.000 0.861 229 R HN 0.215 nan 8.270 nan 0.000 0.442 230 D N 1.055 121.422 120.400 -0.056 0.000 2.144 230 D HA -0.115 4.537 4.640 0.021 0.000 0.200 230 D C 1.243 177.558 176.300 0.026 0.000 0.978 230 D CA 1.138 55.125 54.000 -0.021 0.000 0.833 230 D CB -0.206 40.580 40.800 -0.024 0.000 0.961 230 D HN 0.303 nan 8.370 nan 0.000 0.470 231 D N 0.794 121.245 120.400 0.085 0.000 2.117 231 D HA -0.077 4.575 4.640 0.021 0.000 0.197 231 D C 2.420 178.809 176.300 0.149 0.000 0.987 231 D CA 0.434 54.537 54.000 0.173 0.000 0.829 231 D CB -0.218 40.779 40.800 0.327 0.000 0.961 231 D HN 0.246 nan 8.370 nan 0.000 0.460 232 L N 0.576 121.895 121.223 0.160 0.000 2.072 232 L HA -0.091 4.261 4.340 0.021 0.000 0.205 232 L C 2.489 179.439 176.870 0.134 0.000 1.079 232 L CA 0.904 55.854 54.840 0.183 0.000 0.752 232 L CB -0.350 41.794 42.059 0.142 0.000 0.906 232 L HN 0.012 nan 8.230 nan 0.000 0.436 233 E N 0.666 120.870 120.200 0.006 0.000 2.051 233 E HA -0.250 4.112 4.350 0.021 0.000 0.192 233 E C 2.249 178.697 176.600 -0.253 0.000 0.991 233 E CA 1.248 57.585 56.400 -0.105 0.000 0.799 233 E CB 0.001 29.608 29.700 -0.154 0.000 0.748 233 E HN 0.434 nan 8.360 nan 0.000 0.449 234 A N 1.190 123.937 122.820 -0.122 0.000 1.940 234 A HA -0.188 4.145 4.320 0.021 0.000 0.219 234 A C 2.216 179.730 177.584 -0.116 0.000 1.176 234 A CA 1.241 53.263 52.037 -0.026 0.000 0.631 234 A CB -0.724 18.329 19.000 0.089 0.000 0.814 234 A HN 0.328 nan 8.150 nan 0.000 0.446 235 L N -0.807 120.292 121.223 -0.207 0.000 1.989 235 L HA -0.194 4.159 4.340 0.021 0.000 0.211 235 L C 2.905 179.059 176.870 -1.193 0.000 1.071 235 L CA 1.317 55.754 54.840 -0.671 0.000 0.749 235 L CB -1.072 40.723 42.059 -0.440 0.000 0.890 235 L HN 0.512 nan 8.230 nan 0.000 0.431 236 G N -1.095 107.444 108.800 -0.434 0.000 2.529 236 G HA2 -0.320 3.652 3.960 0.021 0.000 0.219 236 G HA3 -0.320 3.652 3.960 0.021 0.000 0.219 236 G C 1.238 176.146 174.900 0.014 0.000 1.177 236 G CA 1.245 46.305 45.100 -0.067 0.000 0.773 236 G HN 0.501 nan 8.290 nan 0.000 0.573 237 H N -0.867 118.243 119.070 0.066 0.000 2.352 237 H HA -0.043 4.524 4.556 0.019 0.000 0.299 237 H C 2.516 177.902 175.328 0.097 0.000 1.097 237 H CA 1.354 57.528 56.048 0.210 0.000 1.311 237 H CB -0.072 29.910 29.762 0.367 0.000 1.377 237 H HN 0.352 nan 8.280 nan 0.000 0.504 238 M N 0.411 119.977 119.600 -0.057 0.000 2.175 238 M HA -0.163 4.330 4.480 0.021 0.000 0.264 238 M C 1.266 177.281 176.300 -0.475 0.000 1.063 238 M CA 1.410 56.430 55.300 -0.466 0.000 1.119 238 M CB 0.036 32.141 32.600 -0.825 0.000 1.377 238 M HN 0.111 nan 8.290 nan 0.000 0.415 239 F N 0.534 120.357 119.950 -0.212 0.000 2.095 239 F HA -0.261 4.278 4.527 0.019 0.000 0.298 239 F C 2.304 178.050 175.800 -0.090 0.000 1.104 239 F CA 1.243 59.173 58.000 -0.117 0.000 1.232 239 F CB -1.344 37.546 39.000 -0.183 0.000 0.987 239 F HN 0.193 nan 8.300 nan 0.000 0.475 240 M N -1.125 118.557 119.600 0.137 0.000 2.132 240 M HA -0.214 4.278 4.480 0.021 0.000 0.263 240 M C 2.256 178.595 176.300 0.065 0.000 1.065 240 M CA 1.298 56.647 55.300 0.082 0.000 1.122 240 M CB -1.756 30.942 32.600 0.163 0.000 1.365 240 M HN 0.295 nan 8.290 nan 0.000 0.411 241 Y N 0.968 121.214 120.300 -0.091 0.000 2.114 241 Y HA -0.301 4.261 4.550 0.020 0.000 0.282 241 Y C 2.008 177.857 175.900 -0.085 0.000 1.165 241 Y CA 1.846 59.868 58.100 -0.129 0.000 1.148 241 Y CB -0.522 37.844 38.460 -0.156 0.000 0.972 241 Y HN 0.032 nan 8.280 nan 0.000 0.504 242 F N -0.051 119.781 119.950 -0.195 0.000 2.134 242 F HA -0.198 4.342 4.527 0.021 0.000 0.299 242 F C 2.270 178.052 175.800 -0.029 0.000 1.097 242 F CA 1.287 59.075 58.000 -0.354 0.000 1.264 242 F CB -1.212 37.749 39.000 -0.065 0.000 1.001 242 F HN 0.095 nan 8.300 nan 0.000 0.479 243 L N -0.743 120.546 121.223 0.111 0.000 2.072 243 L HA -0.134 4.218 4.340 0.021 0.000 0.205 243 L C 2.446 179.365 176.870 0.080 0.000 1.079 243 L CA 1.262 56.085 54.840 -0.028 0.000 0.752 243 L CB -0.447 41.281 42.059 -0.551 0.000 0.906 243 L HN 0.005 nan 8.230 nan 0.000 0.436 244 R N -0.651 119.887 120.500 0.065 0.000 2.173 244 R HA 0.091 4.443 4.340 0.021 0.000 0.208 244 R C 1.558 177.882 176.300 0.039 0.000 1.035 244 R CA 0.735 56.883 56.100 0.081 0.000 1.004 244 R CB 0.030 30.356 30.300 0.043 0.000 0.917 244 R HN 0.442 nan 8.270 nan 0.000 0.462 245 G N 0.519 109.339 108.800 0.034 0.000 2.195 245 G HA2 -0.305 3.667 3.960 0.021 0.000 0.246 245 G HA3 -0.305 3.667 3.960 0.021 0.000 0.246 245 G C 0.082 174.924 174.900 -0.097 0.000 0.984 245 G CA 0.312 45.414 45.100 0.004 0.000 0.633 245 G HN 0.556 nan 8.290 nan 0.000 0.525 246 S N -1.457 114.186 115.700 -0.095 0.000 2.615 246 S HA 0.748 5.230 4.470 0.021 0.000 0.268 246 S C -1.050 173.501 174.600 -0.080 0.000 1.146 246 S CA -0.810 57.370 58.200 -0.033 0.000 0.818 246 S CB 1.851 65.028 63.200 -0.037 0.000 1.111 246 S HN 0.893 nan 8.310 nan 0.000 0.465 247 L N 1.221 122.323 121.223 -0.202 0.000 2.330 247 L HA 0.578 4.930 4.340 0.021 0.000 0.271 247 L C -1.725 174.703 176.870 -0.735 0.000 1.013 247 L CA -2.632 51.800 54.840 -0.680 0.000 0.816 247 L CB 2.381 43.741 42.059 -1.165 0.000 1.287 247 L HN 0.540 nan 8.230 nan 0.000 0.435 248 P HA -0.081 nan 4.420 nan 0.000 0.237 248 P C 0.392 177.616 177.300 -0.126 0.000 1.178 248 P CA 0.737 63.646 63.100 -0.319 0.000 0.766 248 P CB -0.089 31.523 31.700 -0.148 0.000 0.876 249 W N -1.130 120.140 121.300 -0.049 0.000 3.132 249 W HA 0.479 5.149 4.660 0.017 0.000 0.364 249 W C 1.681 178.156 176.519 -0.072 0.000 1.129 249 W CA -0.460 56.843 57.345 -0.071 0.000 1.815 249 W CB -1.206 28.188 29.460 -0.110 0.000 1.099 249 W HN -0.096 nan 8.180 nan 0.000 0.605 250 Q N 1.176 120.926 119.800 -0.083 0.000 2.123 250 Q HA -0.003 4.349 4.340 0.021 0.000 0.199 250 Q C 2.159 178.160 176.000 0.000 0.000 0.966 250 Q CA 1.974 57.744 55.803 -0.055 0.000 0.845 250 Q CB -0.476 28.193 28.738 -0.115 0.000 0.907 250 Q HN 0.432 nan 8.270 nan 0.000 0.439 251 G N 0.227 109.027 108.800 0.000 0.000 2.920 251 G HA2 0.104 4.077 3.960 0.021 0.000 0.208 251 G HA3 0.104 4.077 3.960 0.021 0.000 0.208 251 G C 0.132 175.040 174.900 0.012 0.000 1.159 251 G CA -0.287 44.816 45.100 0.006 0.000 0.784 251 G HN 0.159 nan 8.290 nan 0.000 0.535 252 L N 1.384 122.623 121.223 0.027 0.000 2.367 252 L HA 0.308 4.660 4.340 0.021 0.000 0.275 252 L C 0.159 177.027 176.870 -0.004 0.000 1.129 252 L CA -0.282 54.570 54.840 0.020 0.000 0.839 252 L CB 1.121 43.203 42.059 0.038 0.000 1.133 252 L HN -0.111 nan 8.230 nan 0.000 0.453 253 K N 1.796 122.191 120.400 -0.009 0.000 2.395 253 K HA 0.958 5.290 4.320 0.021 0.000 0.247 253 K C -0.706 175.883 176.600 -0.019 0.000 0.973 253 K CA -0.608 55.667 56.287 -0.020 0.000 0.828 253 K CB 2.343 34.835 32.500 -0.014 0.000 1.272 253 K HN 0.763 nan 8.250 nan 0.000 0.439 254 A N 0.026 122.830 122.820 -0.026 0.000 2.610 254 A HA 0.556 4.889 4.320 0.021 0.000 0.291 254 A C -0.375 177.199 177.584 -0.016 0.000 1.086 254 A CA -0.578 51.449 52.037 -0.016 0.000 0.677 254 A CB 1.084 20.075 19.000 -0.014 0.000 1.278 254 A HN 0.647 nan 8.150 nan 0.000 0.414 255 D N 0.618 121.014 120.400 -0.007 0.000 2.264 255 D HA 0.018 4.671 4.640 0.021 0.000 0.208 255 D C 1.062 177.361 176.300 -0.003 0.000 0.966 255 D CA 2.297 56.294 54.000 -0.004 0.000 0.864 255 D CB 0.007 40.808 40.800 0.001 0.000 0.933 255 D HN 0.781 nan 8.370 nan 0.000 0.499 256 T N -3.185 111.369 114.554 -0.000 0.000 2.907 256 T HA 0.440 4.803 4.350 0.021 0.000 0.292 256 T C 1.377 176.075 174.700 -0.004 0.000 1.043 256 T CA -0.832 61.273 62.100 0.007 0.000 1.003 256 T CB 1.655 70.537 68.868 0.023 0.000 1.084 256 T HN -0.183 nan 8.240 nan 0.000 0.483 257 L N 0.970 122.193 121.223 0.000 0.000 2.012 257 L HA -0.088 4.264 4.340 0.021 0.000 0.210 257 L C 2.979 179.892 176.870 0.072 0.000 1.073 257 L CA 1.810 56.628 54.840 -0.037 0.000 0.748 257 L CB -0.479 41.602 42.059 0.037 0.000 0.891 257 L HN 0.853 nan 8.230 nan 0.000 0.431 258 K N 0.376 120.878 120.400 0.169 0.000 2.063 258 K HA -0.238 4.094 4.320 0.021 0.000 0.208 258 K C 1.894 178.588 176.600 0.157 0.000 1.048 258 K CA 1.786 58.206 56.287 0.220 0.000 0.928 258 K CB -0.017 32.557 32.500 0.123 0.000 0.713 258 K HN 0.367 nan 8.250 nan 0.000 0.442 259 E N -0.043 120.204 120.200 0.079 0.000 2.106 259 E HA -0.177 4.186 4.350 0.021 0.000 0.192 259 E C 2.225 178.847 176.600 0.037 0.000 0.984 259 E CA 0.787 57.217 56.400 0.050 0.000 0.806 259 E CB -0.006 29.708 29.700 0.025 0.000 0.750 259 E HN 0.269 nan 8.360 nan 0.000 0.458 260 R N 0.104 120.601 120.500 -0.004 0.000 2.073 260 R HA -0.169 4.184 4.340 0.021 0.000 0.234 260 R C 2.016 178.305 176.300 -0.019 0.000 1.134 260 R CA 1.397 57.465 56.100 -0.055 0.000 0.952 260 R CB -0.242 29.971 30.300 -0.144 0.000 0.850 260 R HN 0.240 nan 8.270 nan 0.000 0.433 261 Y N 0.409 120.744 120.300 0.058 0.000 2.128 261 Y HA -0.331 4.231 4.550 0.020 0.000 0.284 261 Y C 2.728 178.707 175.900 0.132 0.000 1.154 261 Y CA 1.654 59.840 58.100 0.143 0.000 1.149 261 Y CB -0.234 38.283 38.460 0.095 0.000 0.976 261 Y HN 0.249 nan 8.280 nan 0.000 0.505 262 Q N 1.044 120.974 119.800 0.217 0.000 2.030 262 Q HA -0.209 4.144 4.340 0.021 0.000 0.204 262 Q C 1.893 177.885 176.000 -0.012 0.000 0.986 262 Q CA 2.030 57.886 55.803 0.087 0.000 0.843 262 Q CB -0.165 28.611 28.738 0.064 0.000 0.904 262 Q HN 0.323 nan 8.270 nan 0.000 0.420 263 K N -0.352 120.044 120.400 -0.007 0.000 2.057 263 K HA -0.093 4.239 4.320 0.021 0.000 0.207 263 K C 2.137 178.683 176.600 -0.089 0.000 1.049 263 K CA 1.536 57.802 56.287 -0.035 0.000 0.931 263 K CB -0.239 32.255 32.500 -0.009 0.000 0.714 263 K HN 0.261 nan 8.250 nan 0.000 0.440 264 I N 0.476 120.980 120.570 -0.110 0.000 2.226 264 I HA -0.230 3.953 4.170 0.021 0.000 0.245 264 I C 2.454 178.194 176.117 -0.628 0.000 1.100 264 I CA 1.481 62.642 61.300 -0.230 0.000 1.374 264 I CB -0.556 37.386 38.000 -0.097 0.000 1.057 264 I HN 0.314 nan 8.210 nan 0.000 0.413 265 G N 0.184 108.458 108.800 -0.876 0.000 2.402 265 G HA2 -0.222 3.750 3.960 0.021 0.000 0.216 265 G HA3 -0.222 3.750 3.960 0.021 0.000 0.216 265 G C 1.248 175.875 174.900 -0.454 0.000 1.162 265 G CA 0.752 45.235 45.100 -1.029 0.000 0.777 265 G HN 0.264 nan 8.290 nan 0.000 0.539 266 D N 0.446 120.687 120.400 -0.266 0.000 2.116 266 D HA -0.095 4.557 4.640 0.021 0.000 0.193 266 D C 2.695 178.921 176.300 -0.122 0.000 0.998 266 D CA 1.580 55.495 54.000 -0.142 0.000 0.836 266 D CB -0.629 40.123 40.800 -0.078 0.000 0.951 266 D HN 0.221 nan 8.370 nan 0.000 0.449 267 T N 0.817 115.297 114.554 -0.123 0.000 2.777 267 T HA -0.100 4.262 4.350 0.021 0.000 0.266 267 T C 1.892 176.565 174.700 -0.045 0.000 1.040 267 T CA 1.047 63.136 62.100 -0.017 0.000 1.141 267 T CB -0.003 68.930 68.868 0.108 0.000 0.868 267 T HN 0.176 nan 8.240 nan 0.000 0.444 268 K N 0.844 121.019 120.400 -0.375 0.000 2.032 268 K HA -0.038 4.294 4.320 0.021 0.000 0.209 268 K C 2.612 179.090 176.600 -0.203 0.000 1.048 268 K CA 1.145 57.090 56.287 -0.570 0.000 0.927 268 K CB -0.126 31.779 32.500 -0.991 0.000 0.712 268 K HN 0.229 nan 8.250 nan 0.000 0.441 269 R N 0.254 120.649 120.500 -0.174 0.000 2.096 269 R HA -0.072 4.281 4.340 0.021 0.000 0.235 269 R C 2.208 178.498 176.300 -0.017 0.000 1.127 269 R CA 1.286 57.342 56.100 -0.073 0.000 0.968 269 R CB -0.280 29.976 30.300 -0.073 0.000 0.861 269 R HN 0.178 nan 8.270 nan 0.000 0.440 270 A N 0.517 123.332 122.820 -0.009 0.000 2.206 270 A HA 0.012 4.344 4.320 0.021 0.000 0.211 270 A C 0.513 178.136 177.584 0.065 0.000 1.158 270 A CA 0.571 52.624 52.037 0.026 0.000 0.761 270 A CB 0.143 19.156 19.000 0.023 0.000 0.801 270 A HN 0.098 nan 8.150 nan 0.000 0.473 271 T N 3.034 117.647 114.554 0.099 0.000 2.781 271 T HA 0.447 4.809 4.350 0.021 0.000 0.305 271 T C -2.736 172.051 174.700 0.144 0.000 1.001 271 T CA -1.046 61.145 62.100 0.152 0.000 0.950 271 T CB 1.103 70.135 68.868 0.273 0.000 0.955 271 T HN 0.092 nan 8.240 nan 0.000 0.471 272 P HA 0.224 nan 4.420 nan 0.000 0.268 272 P C 0.967 178.357 177.300 0.149 0.000 1.205 272 P CA -0.306 62.863 63.100 0.114 0.000 0.771 272 P CB 0.586 32.341 31.700 0.091 0.000 0.858 273 I N 1.243 121.907 120.570 0.158 0.000 2.194 273 I HA -0.280 3.902 4.170 0.021 0.000 0.246 273 I C 2.080 178.305 176.117 0.181 0.000 1.093 273 I CA 1.524 62.940 61.300 0.193 0.000 1.355 273 I CB -0.328 37.786 38.000 0.190 0.000 1.046 273 I HN 0.425 nan 8.210 nan 0.000 0.413 274 E N 0.265 120.552 120.200 0.145 0.000 2.160 274 E HA -0.159 4.204 4.350 0.021 0.000 0.195 274 E C 2.333 179.006 176.600 0.123 0.000 0.991 274 E CA 1.087 57.563 56.400 0.128 0.000 0.810 274 E CB -0.177 29.582 29.700 0.098 0.000 0.742 274 E HN 0.354 nan 8.360 nan 0.000 0.466 275 V N 0.802 120.788 119.914 0.121 0.000 2.331 275 V HA -0.175 3.958 4.120 0.021 0.000 0.242 275 V C 2.419 178.590 176.094 0.129 0.000 1.034 275 V CA 1.079 63.444 62.300 0.109 0.000 1.027 275 V CB -0.435 31.445 31.823 0.095 0.000 0.667 275 V HN 0.174 nan 8.190 nan 0.000 0.457 276 L N 0.435 121.752 121.223 0.158 0.000 2.043 276 L HA -0.189 4.163 4.340 0.021 0.000 0.212 276 L C 1.759 178.753 176.870 0.208 0.000 1.075 276 L CA 2.206 57.149 54.840 0.171 0.000 0.752 276 L CB -0.573 41.629 42.059 0.238 0.000 0.891 276 L HN 0.428 nan 8.230 nan 0.000 0.432 277 C N 0.246 119.690 119.300 0.239 0.000 2.492 277 C HA 0.228 4.701 4.460 0.021 0.000 0.317 277 C C 0.812 175.972 174.990 0.283 0.000 1.347 277 C CA -1.053 58.152 59.018 0.312 0.000 1.759 277 C CB -1.877 26.051 27.740 0.313 0.000 2.127 277 C HN 0.417 nan 8.230 nan 0.000 0.579 278 E N 2.061 122.379 120.200 0.197 0.000 2.465 278 E HA -0.046 4.316 4.350 0.021 0.000 0.260 278 E C 0.315 176.915 176.600 0.001 0.000 0.980 278 E CA 0.584 57.043 56.400 0.097 0.000 0.927 278 E CB 0.241 29.981 29.700 0.067 0.000 0.934 278 E HN 0.515 nan 8.360 nan 0.000 0.459 279 N N 2.419 121.043 118.700 -0.127 0.000 2.984 279 N HA -0.223 4.529 4.740 0.021 0.000 0.227 279 N C -1.019 174.101 175.510 -0.649 0.000 0.903 279 N CA 1.294 54.095 53.050 -0.416 0.000 0.995 279 N CB -1.141 36.990 38.487 -0.593 0.000 1.065 279 N HN 0.397 nan 8.380 nan 0.000 0.585 280 F N -0.161 119.844 119.950 0.092 0.000 2.622 280 F HA 0.375 4.914 4.527 0.020 0.000 0.338 280 F C -1.809 174.074 175.800 0.138 0.000 1.334 280 F CA -1.671 56.396 58.000 0.111 0.000 1.179 280 F CB 1.645 40.716 39.000 0.118 0.000 1.471 280 F HN -0.234 nan 8.300 nan 0.000 0.576 281 P HA -0.163 nan 4.420 nan 0.000 0.216 281 P C 1.301 178.744 177.300 0.240 0.000 1.150 281 P CA 1.464 64.681 63.100 0.195 0.000 0.837 281 P CB 0.440 32.217 31.700 0.128 0.000 0.786 282 E N -1.472 118.895 120.200 0.277 0.000 2.106 282 E HA -0.106 4.256 4.350 0.021 0.000 0.192 282 E C 2.026 178.889 176.600 0.437 0.000 0.984 282 E CA 1.090 57.677 56.400 0.312 0.000 0.806 282 E CB -0.755 29.163 29.700 0.363 0.000 0.750 282 E HN 0.135 nan 8.360 nan 0.000 0.458 283 M N 0.024 119.905 119.600 0.469 0.000 2.086 283 M HA -0.084 4.408 4.480 0.021 0.000 0.261 283 M C 2.334 178.892 176.300 0.430 0.000 1.067 283 M CA 1.608 57.187 55.300 0.466 0.000 1.116 283 M CB -1.176 31.618 32.600 0.324 0.000 1.348 283 M HN 0.186 nan 8.290 nan 0.000 0.407 284 A N 0.071 123.101 122.820 0.349 0.000 1.892 284 A HA -0.185 4.147 4.320 0.021 0.000 0.218 284 A C 2.337 180.090 177.584 0.281 0.000 1.188 284 A CA 2.579 54.792 52.037 0.292 0.000 0.631 284 A CB -1.282 17.857 19.000 0.232 0.000 0.822 284 A HN 0.511 nan 8.150 nan 0.000 0.447 285 T N -1.684 113.029 114.554 0.264 0.000 2.684 285 T HA -0.197 4.166 4.350 0.021 0.000 0.267 285 T C 1.771 176.632 174.700 0.269 0.000 1.036 285 T CA 1.695 63.936 62.100 0.234 0.000 1.148 285 T CB -0.494 68.481 68.868 0.179 0.000 0.863 285 T HN 0.589 nan 8.240 nan 0.000 0.436 286 Y N 1.155 121.536 120.300 0.136 0.000 2.128 286 Y HA -0.170 4.391 4.550 0.019 0.000 0.284 286 Y C 2.175 178.216 175.900 0.235 0.000 1.154 286 Y CA 1.087 59.259 58.100 0.121 0.000 1.149 286 Y CB -0.383 38.166 38.460 0.149 0.000 0.976 286 Y HN 0.053 nan 8.280 nan 0.000 0.505 287 L N 1.455 122.969 121.223 0.485 0.000 2.056 287 L HA -0.160 4.192 4.340 0.021 0.000 0.207 287 L C 2.643 179.629 176.870 0.193 0.000 1.078 287 L CA 2.252 57.303 54.840 0.352 0.000 0.749 287 L CB -0.939 41.352 42.059 0.387 0.000 0.901 287 L HN 0.428 nan 8.230 nan 0.000 0.433 288 R N -2.153 118.466 120.500 0.199 0.000 2.148 288 R HA -0.213 4.139 4.340 0.021 0.000 0.223 288 R C 2.325 178.684 176.300 0.097 0.000 1.088 288 R CA 1.530 57.710 56.100 0.132 0.000 0.985 288 R CB -1.302 29.075 30.300 0.129 0.000 0.880 288 R HN 0.401 nan 8.270 nan 0.000 0.451 289 Y N 2.563 122.871 120.300 0.014 0.000 2.145 289 Y HA -0.224 4.337 4.550 0.018 0.000 0.286 289 Y C 2.271 178.109 175.900 -0.104 0.000 1.145 289 Y CA 1.989 60.072 58.100 -0.029 0.000 1.148 289 Y CB -0.079 38.400 38.460 0.032 0.000 0.981 289 Y HN -0.017 nan 8.280 nan 0.000 0.507 290 V N -0.955 118.926 119.914 -0.055 0.000 2.548 290 V HA -0.128 4.005 4.120 0.021 0.000 0.249 290 V C 2.244 178.238 176.094 -0.166 0.000 1.055 290 V CA 1.596 63.791 62.300 -0.174 0.000 1.065 290 V CB -0.699 30.999 31.823 -0.209 0.000 0.681 290 V HN 0.295 nan 8.190 nan 0.000 0.462 291 R N 0.792 121.239 120.500 -0.088 0.000 2.120 291 R HA -0.028 4.324 4.340 0.021 0.000 0.234 291 R C 2.384 178.627 176.300 -0.096 0.000 1.123 291 R CA 1.665 57.732 56.100 -0.056 0.000 0.975 291 R CB -0.400 29.906 30.300 0.009 0.000 0.866 291 R HN 0.539 nan 8.270 nan 0.000 0.446 292 R N 0.225 120.633 120.500 -0.154 0.000 2.297 292 R HA 0.183 4.536 4.340 0.021 0.000 0.197 292 R C 0.450 176.604 176.300 -0.243 0.000 0.943 292 R CA -0.185 55.812 56.100 -0.171 0.000 1.038 292 R CB 0.074 30.281 30.300 -0.156 0.000 0.957 292 R HN 0.055 nan 8.270 nan 0.000 0.484 293 L N 2.075 123.103 121.223 -0.326 0.000 2.525 293 L HA -0.064 4.289 4.340 0.021 0.000 0.278 293 L C 0.426 177.191 176.870 -0.175 0.000 1.218 293 L CA 0.038 54.690 54.840 -0.313 0.000 0.878 293 L CB 0.151 42.017 42.059 -0.322 0.000 1.127 293 L HN 0.092 nan 8.230 nan 0.000 0.492 294 D N 1.269 121.586 120.400 -0.139 0.000 2.382 294 D HA -0.099 4.554 4.640 0.021 0.000 0.240 294 D C 0.871 177.135 176.300 -0.060 0.000 1.146 294 D CA -0.109 53.857 54.000 -0.056 0.000 0.897 294 D CB 0.646 41.439 40.800 -0.012 0.000 1.197 294 D HN 0.351 nan 8.370 nan 0.000 0.432 295 F N 2.332 122.168 119.950 -0.190 0.000 2.120 295 F HA -0.170 4.368 4.527 0.020 0.000 0.300 295 F C 1.160 176.656 175.800 -0.507 0.000 1.095 295 F CA 1.545 59.341 58.000 -0.340 0.000 1.249 295 F CB -0.176 38.543 39.000 -0.467 0.000 0.995 295 F HN 0.432 nan 8.300 nan 0.000 0.480 296 F N 0.112 119.844 119.950 -0.364 0.000 2.743 296 F HA 0.132 4.671 4.527 0.020 0.000 0.297 296 F C 1.075 176.647 175.800 -0.380 0.000 1.131 296 F CA 0.074 57.650 58.000 -0.706 0.000 1.426 296 F CB -0.683 38.090 39.000 -0.379 0.000 1.116 296 F HN -0.102 nan 8.300 nan 0.000 0.583 297 E N 2.352 122.489 120.200 -0.104 0.000 2.344 297 E HA -0.006 4.356 4.350 0.021 0.000 0.270 297 E C 0.030 176.591 176.600 -0.064 0.000 1.021 297 E CA -0.399 55.965 56.400 -0.061 0.000 0.887 297 E CB 0.571 30.215 29.700 -0.093 0.000 0.997 297 E HN 0.009 nan 8.360 nan 0.000 0.429 298 K N 5.899 126.301 120.400 0.003 0.000 2.402 298 K HA 0.136 4.468 4.320 0.021 0.000 0.285 298 K C -2.271 174.288 176.600 -0.068 0.000 1.054 298 K CA -1.425 54.879 56.287 0.028 0.000 1.001 298 K CB 0.465 33.032 32.500 0.112 0.000 0.946 298 K HN 0.267 nan 8.250 nan 0.000 0.473 299 P HA -0.026 nan 4.420 nan 0.000 0.269 299 P C -0.991 176.080 177.300 -0.382 0.000 1.215 299 P CA -0.181 62.709 63.100 -0.350 0.000 0.780 299 P CB 0.515 31.822 31.700 -0.655 0.000 0.898 300 D N 1.485 121.833 120.400 -0.087 0.000 2.517 300 D HA 0.049 4.701 4.640 0.021 0.000 0.220 300 D C 0.474 176.728 176.300 -0.076 0.000 1.158 300 D CA -0.189 53.788 54.000 -0.039 0.000 0.992 300 D CB -0.335 40.474 40.800 0.015 0.000 1.058 300 D HN 0.244 nan 8.370 nan 0.000 0.516 301 Y N 0.932 121.285 120.300 0.089 0.000 2.256 301 Y HA -0.175 4.388 4.550 0.022 0.000 0.288 301 Y C 2.043 177.959 175.900 0.026 0.000 1.155 301 Y CA 0.792 58.931 58.100 0.067 0.000 1.203 301 Y CB -0.041 38.469 38.460 0.084 0.000 0.980 301 Y HN 0.294 nan 8.280 nan 0.000 0.530 302 D N -0.833 119.681 120.400 0.191 0.000 2.084 302 D HA -0.228 4.425 4.640 0.021 0.000 0.194 302 D C 1.979 178.304 176.300 0.043 0.000 0.990 302 D CA 1.453 55.516 54.000 0.105 0.000 0.826 302 D CB -0.836 40.025 40.800 0.101 0.000 0.971 302 D HN 0.377 nan 8.370 nan 0.000 0.453 303 Y N 1.650 121.892 120.300 -0.097 0.000 2.114 303 Y HA -0.228 4.333 4.550 0.018 0.000 0.282 303 Y C 2.223 177.979 175.900 -0.240 0.000 1.165 303 Y CA 1.494 59.481 58.100 -0.189 0.000 1.148 303 Y CB -0.555 37.724 38.460 -0.301 0.000 0.972 303 Y HN -0.066 nan 8.280 nan 0.000 0.504 304 L N -0.465 120.515 121.223 -0.405 0.000 2.056 304 L HA -0.181 4.171 4.340 0.021 0.000 0.207 304 L C 2.728 179.357 176.870 -0.402 0.000 1.078 304 L CA 1.387 55.934 54.840 -0.488 0.000 0.749 304 L CB -0.563 41.391 42.059 -0.175 0.000 0.901 304 L HN 0.097 nan 8.230 nan 0.000 0.433 305 R N 0.272 120.684 120.500 -0.146 0.000 2.081 305 R HA -0.206 4.147 4.340 0.021 0.000 0.235 305 R C 2.361 178.607 176.300 -0.090 0.000 1.131 305 R CA 1.559 57.631 56.100 -0.048 0.000 0.960 305 R CB -0.157 30.153 30.300 0.017 0.000 0.856 305 R HN 0.244 nan 8.270 nan 0.000 0.436 306 K N 0.833 121.144 120.400 -0.147 0.000 2.097 306 K HA -0.081 4.251 4.320 0.021 0.000 0.205 306 K C 2.071 178.577 176.600 -0.157 0.000 1.050 306 K CA 0.785 57.004 56.287 -0.114 0.000 0.938 306 K CB -0.014 32.437 32.500 -0.082 0.000 0.718 306 K HN 0.082 nan 8.250 nan 0.000 0.442 307 L N 0.190 121.194 121.223 -0.366 0.000 2.021 307 L HA -0.243 4.109 4.340 0.021 0.000 0.215 307 L C 2.239 179.089 176.870 -0.033 0.000 1.074 307 L CA 1.424 56.069 54.840 -0.326 0.000 0.760 307 L CB -0.442 41.241 42.059 -0.627 0.000 0.889 307 L HN 0.194 nan 8.230 nan 0.000 0.433 308 F N -0.289 119.631 119.950 -0.050 0.000 2.187 308 F HA -0.125 4.413 4.527 0.019 0.000 0.295 308 F C 2.938 178.769 175.800 0.052 0.000 1.091 308 F CA 1.419 59.412 58.000 -0.011 0.000 1.308 308 F CB -1.653 37.297 39.000 -0.083 0.000 1.030 308 F HN 0.191 nan 8.300 nan 0.000 0.487 309 T N -2.477 112.188 114.554 0.185 0.000 2.821 309 T HA -0.141 4.221 4.350 0.021 0.000 0.267 309 T C 1.564 176.368 174.700 0.173 0.000 1.046 309 T CA 1.508 63.693 62.100 0.141 0.000 1.139 309 T CB -0.462 68.427 68.868 0.036 0.000 0.871 309 T HN 0.022 nan 8.240 nan 0.000 0.454 310 D N 1.275 121.741 120.400 0.111 0.000 2.097 310 D HA -0.025 4.627 4.640 0.021 0.000 0.195 310 D C 2.035 178.401 176.300 0.109 0.000 0.989 310 D CA 0.817 54.869 54.000 0.087 0.000 0.827 310 D CB -0.602 40.224 40.800 0.042 0.000 0.966 310 D HN 0.289 nan 8.370 nan 0.000 0.456 311 L N 0.053 121.365 121.223 0.149 0.000 1.989 311 L HA -0.152 4.201 4.340 0.021 0.000 0.211 311 L C 2.156 179.092 176.870 0.111 0.000 1.071 311 L CA 1.534 56.456 54.840 0.137 0.000 0.749 311 L CB -0.965 41.224 42.059 0.216 0.000 0.890 311 L HN -0.015 nan 8.230 nan 0.000 0.431 312 F N 0.631 120.619 119.950 0.064 0.000 2.091 312 F HA -0.302 4.236 4.527 0.020 0.000 0.299 312 F C 2.192 177.972 175.800 -0.033 0.000 1.103 312 F CA 2.258 60.314 58.000 0.094 0.000 1.228 312 F CB -0.357 38.730 39.000 0.145 0.000 0.984 312 F HN 0.245 nan 8.300 nan 0.000 0.477 313 D N -0.440 120.082 120.400 0.202 0.000 2.144 313 D HA -0.150 4.502 4.640 0.021 0.000 0.200 313 D C 2.386 178.642 176.300 -0.073 0.000 0.978 313 D CA 0.871 54.915 54.000 0.073 0.000 0.833 313 D CB -0.454 40.409 40.800 0.105 0.000 0.961 313 D HN 0.240 nan 8.370 nan 0.000 0.470 314 R N 0.642 121.097 120.500 -0.075 0.000 2.120 314 R HA -0.065 4.287 4.340 0.021 0.000 0.234 314 R C 1.306 177.469 176.300 -0.227 0.000 1.123 314 R CA 0.862 56.896 56.100 -0.110 0.000 0.975 314 R CB 0.201 30.463 30.300 -0.062 0.000 0.866 314 R HN -0.000 nan 8.270 nan 0.000 0.446 315 K N -0.747 119.399 120.400 -0.423 0.000 2.487 315 K HA 0.050 4.382 4.320 0.021 0.000 0.192 315 K C 0.908 177.077 176.600 -0.720 0.000 1.027 315 K CA 0.813 56.674 56.287 -0.709 0.000 1.054 315 K CB 0.435 32.096 32.500 -1.397 0.000 0.824 315 K HN 0.446 nan 8.250 nan 0.000 0.510 316 G N 1.550 110.061 108.800 -0.482 0.000 2.153 316 G HA2 -0.270 3.702 3.960 0.021 0.000 0.252 316 G HA3 -0.270 3.702 3.960 0.021 0.000 0.252 316 G C -0.211 174.528 174.900 -0.268 0.000 0.994 316 G CA 0.006 44.932 45.100 -0.289 0.000 0.698 316 G HN 0.158 nan 8.290 nan 0.000 0.521 317 Y N -0.179 119.832 120.300 -0.481 0.000 2.480 317 Y HA 0.576 5.139 4.550 0.020 0.000 0.338 317 Y C 1.245 176.860 175.900 -0.474 0.000 1.220 317 Y CA -0.577 57.069 58.100 -0.757 0.000 1.430 317 Y CB 0.426 37.846 38.460 -1.732 0.000 1.311 317 Y HN 0.189 nan 8.280 nan 0.000 0.575 318 M N 3.290 122.864 119.600 -0.043 0.000 2.294 318 M HA 0.272 4.764 4.480 0.021 0.000 0.335 318 M C -0.809 175.679 176.300 0.313 0.000 1.079 318 M CA -0.378 55.026 55.300 0.174 0.000 0.982 318 M CB 1.317 33.956 32.600 0.065 0.000 1.651 318 M HN 0.552 nan 8.290 nan 0.000 0.437 319 F N 4.086 124.207 119.950 0.284 0.000 2.600 319 F HA 0.078 4.617 4.527 0.020 0.000 0.345 319 F C 0.309 175.963 175.800 -0.242 0.000 1.271 319 F CA -0.093 57.860 58.000 -0.079 0.000 1.138 319 F CB 0.090 38.857 39.000 -0.388 0.000 1.449 319 F HN 0.640 nan 8.300 nan 0.000 0.645 320 D N 1.828 122.161 120.400 -0.113 0.000 2.513 320 D HA -0.001 4.651 4.640 0.021 0.000 0.222 320 D C 0.166 176.430 176.300 -0.060 0.000 1.210 320 D CA -0.256 53.721 54.000 -0.040 0.000 0.825 320 D CB -0.696 40.086 40.800 -0.031 0.000 1.037 320 D HN 0.414 nan 8.370 nan 0.000 0.506 321 Y N 0.290 120.394 120.300 -0.326 0.000 4.079 321 Y HA -0.225 4.338 4.550 0.021 0.000 0.223 321 Y C -0.161 175.320 175.900 -0.699 0.000 1.155 321 Y CA 0.475 58.191 58.100 -0.642 0.000 1.805 321 Y CB -2.210 36.110 38.460 -0.233 0.000 1.571 321 Y HN 0.156 nan 8.280 nan 0.000 0.654 322 E N 0.898 120.816 120.200 -0.470 0.000 1.979 322 E HA 0.128 4.491 4.350 0.021 0.000 0.285 322 E C -0.142 176.135 176.600 -0.538 0.000 1.188 322 E CA -0.135 56.041 56.400 -0.373 0.000 1.214 322 E CB -0.420 29.133 29.700 -0.246 0.000 1.210 322 E HN 0.356 nan 8.360 nan 0.000 0.477 323 Y N 0.640 120.543 120.300 -0.662 0.000 2.330 323 Y HA -0.046 4.516 4.550 0.020 0.000 0.341 323 Y C 1.776 177.136 175.900 -0.900 0.000 1.278 323 Y CA -0.269 57.173 58.100 -1.098 0.000 1.453 323 Y CB 0.499 37.592 38.460 -2.279 0.000 1.342 323 Y HN 0.204 nan 8.280 nan 0.000 0.590 324 D N 0.702 120.737 120.400 -0.609 0.000 2.203 324 D HA -0.225 4.427 4.640 0.021 0.000 0.199 324 D C 1.684 177.918 176.300 -0.111 0.000 0.997 324 D CA 1.801 55.640 54.000 -0.269 0.000 0.863 324 D CB -0.424 40.334 40.800 -0.070 0.000 0.928 324 D HN 0.833 nan 8.370 nan 0.000 0.458 325 W N 0.574 121.868 121.300 -0.011 0.000 2.905 325 W HA 0.190 4.862 4.660 0.020 0.000 0.251 325 W C 0.417 176.953 176.519 0.028 0.000 1.305 325 W CA -0.606 56.749 57.345 0.016 0.000 1.465 325 W CB -0.430 29.027 29.460 -0.006 0.000 1.122 325 W HN -0.295 nan 8.180 nan 0.000 0.659 326 I N 2.749 123.282 120.570 -0.062 0.000 2.710 326 I HA 0.139 4.321 4.170 0.021 0.000 0.286 326 I C 1.687 177.829 176.117 0.043 0.000 1.181 326 I CA 1.381 62.696 61.300 0.025 0.000 1.430 326 I CB -0.226 37.731 38.000 -0.071 0.000 1.367 326 I HN 0.600 nan 8.210 nan 0.000 0.577 327 G N 5.698 114.539 108.800 0.069 0.000 2.199 327 G HA2 -0.253 3.719 3.960 0.021 0.000 0.254 327 G HA3 -0.253 3.719 3.960 0.021 0.000 0.254 327 G C 0.533 175.471 174.900 0.064 0.000 0.982 327 G CA -0.076 45.054 45.100 0.050 0.000 0.632 327 G HN 0.570 nan 8.290 nan 0.000 0.529 328 K N -0.267 120.192 120.400 0.099 0.000 2.109 328 K HA 0.545 4.877 4.320 0.021 0.000 0.243 328 K C 0.069 176.721 176.600 0.088 0.000 1.006 328 K CA -0.739 55.606 56.287 0.096 0.000 0.917 328 K CB 0.753 33.330 32.500 0.129 0.000 1.081 328 K HN 0.082 nan 8.250 nan 0.000 0.468 329 Q N 2.134 121.973 119.800 0.064 0.000 2.406 329 Q HA 0.199 4.552 4.340 0.021 0.000 0.242 329 Q C -1.122 174.903 176.000 0.041 0.000 1.036 329 Q CA -0.004 55.827 55.803 0.046 0.000 0.904 329 Q CB 0.001 28.757 28.738 0.030 0.000 1.244 329 Q HN 0.378 nan 8.270 nan 0.000 0.478 330 L N 5.578 126.826 121.223 0.040 0.000 2.397 330 L HA 0.437 4.790 4.340 0.021 0.000 0.271 330 L C -1.665 175.200 176.870 -0.007 0.000 1.148 330 L CA -2.137 52.711 54.840 0.013 0.000 0.825 330 L CB 0.230 42.293 42.059 0.006 0.000 1.117 330 L HN 0.562 nan 8.230 nan 0.000 0.456 331 P HA 0.118 nan 4.420 nan 0.000 0.268 331 P C -0.587 176.691 177.300 -0.036 0.000 1.208 331 P CA -0.190 62.894 63.100 -0.027 0.000 0.777 331 P CB 0.575 32.257 31.700 -0.030 0.000 0.875 332 T N -0.808 113.723 114.554 -0.038 0.000 2.907 332 T HA 0.649 5.012 4.350 0.021 0.000 0.290 332 T C -2.168 172.497 174.700 -0.058 0.000 1.066 332 T CA -1.758 60.311 62.100 -0.050 0.000 1.012 332 T CB -0.459 68.375 68.868 -0.056 0.000 1.184 332 T HN 0.151 nan 8.240 nan 0.000 0.522 333 P HA 0.000 nan 4.420 nan 0.000 0.216 333 P CA 0.000 63.052 63.100 -0.081 0.000 0.800 333 P CB 0.000 31.653 31.700 -0.079 0.000 0.726