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 3n0x_1_A DATA FIRST_RESID 18 DATA SEQUENCE DLKIALIYGK TGPLEAYAKQ TETGLXXGLE YATKGTXTLD GRKIVVITKD DATA SEQUENCE DQSKPDLSKA ALAEAYQDDG ADIAIGTSSS AAALADLPVA EENKKILIVE DATA SEQUENCE PAVADQITGE KWNRYIFRTG RNSSQDAISN AVAIGKQGVT IATLAQDYAF DATA SEQUENCE GRDGVAAFKE ALAKTGATLA TEEYVPTTTT DFTAVGQRLF DALKDKPGKK DATA SEQUENCE IIWVIWAGGG DPLTKLQDXD PKRYGIELST GGNILPALAA YKRLPGXEGA DATA SEQUENCE TYYYYDIPKN PINEWLVTEH QKRFNAPPDF FTAGGFSAAX AVVTAVQKAK DATA SEQUENCE STDTEKLIAA XEGXEFDTPK GKXVFRKEDH QALQSXYHFK VKVDPAVAWA DATA SEQUENCE VLEPVRELKI EEXNIPIKNK K 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.298 176.300 -0.004 0.000 2.045 18 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 18 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 19 L N 2.995 124.214 121.223 -0.006 0.000 2.295 19 L HA 0.383 4.724 4.340 0.002 0.000 0.288 19 L C -0.613 176.254 176.870 -0.005 0.000 1.079 19 L CA -0.050 54.786 54.840 -0.007 0.000 0.830 19 L CB 0.713 42.764 42.059 -0.012 0.000 1.200 19 L HN -0.090 nan 8.230 nan 0.000 0.438 20 K N 6.827 127.228 120.400 0.001 0.000 2.263 20 K HA 0.594 4.915 4.320 0.002 0.000 0.272 20 K C -0.604 175.999 176.600 0.004 0.000 1.033 20 K CA -0.258 56.030 56.287 0.001 0.000 0.884 20 K CB 0.419 32.923 32.500 0.007 0.000 1.107 20 K HN 0.671 nan 8.250 nan 0.000 0.460 21 I N 3.343 123.907 120.570 -0.010 0.000 2.378 21 I HA 0.482 4.653 4.170 0.002 0.000 0.291 21 I C 0.267 176.362 176.117 -0.038 0.000 0.992 21 I CA -0.923 60.368 61.300 -0.015 0.000 1.154 21 I CB 1.902 39.889 38.000 -0.023 0.000 1.315 21 I HN 0.756 nan 8.210 nan 0.000 0.448 22 A N 6.967 129.759 122.820 -0.047 0.000 2.290 22 A HA 0.666 4.987 4.320 0.002 0.000 0.310 22 A C -0.872 176.649 177.584 -0.105 0.000 1.202 22 A CA -0.411 51.572 52.037 -0.091 0.000 0.837 22 A CB 0.862 19.777 19.000 -0.142 0.000 1.139 22 A HN 0.622 nan 8.150 nan 0.000 0.509 23 L N 4.754 125.886 121.223 -0.151 0.000 2.280 23 L HA 0.543 4.884 4.340 0.002 0.000 0.287 23 L C -0.995 175.755 176.870 -0.201 0.000 1.023 23 L CA -0.374 54.344 54.840 -0.202 0.000 0.819 23 L CB 0.912 42.763 42.059 -0.346 0.000 1.212 23 L HN 0.526 nan 8.230 nan 0.000 0.420 24 I N 7.039 127.561 120.570 -0.081 0.000 2.336 24 I HA 0.434 4.605 4.170 0.002 0.000 0.292 24 I C -0.537 175.675 176.117 0.159 0.000 0.991 24 I CA -0.458 60.862 61.300 0.032 0.000 1.227 24 I CB 0.781 38.786 38.000 0.009 0.000 1.366 24 I HN 0.648 nan 8.210 nan 0.000 0.466 25 Y N 2.259 122.556 120.300 -0.005 0.000 2.624 25 Y HA 0.663 5.214 4.550 0.001 0.000 0.334 25 Y C -0.011 175.878 175.900 -0.018 0.000 1.155 25 Y CA -2.905 55.194 58.100 -0.000 0.000 1.046 25 Y CB 0.900 39.362 38.460 0.004 0.000 1.316 25 Y HN 0.535 nan 8.280 nan 0.000 0.457 26 G N 2.395 111.180 108.800 -0.025 0.000 3.458 26 G HA2 0.120 4.081 3.960 0.002 0.000 0.256 26 G HA3 0.120 4.081 3.960 0.002 0.000 0.256 26 G C 0.692 175.396 174.900 -0.327 0.000 0.938 26 G CA -0.312 44.699 45.100 -0.148 0.000 1.890 26 G HN 0.812 nan 8.290 nan 0.000 0.639 27 K N 0.370 120.412 120.400 -0.597 0.000 2.103 27 K HA -0.085 4.235 4.320 0.002 0.000 0.207 27 K C 1.211 177.594 176.600 -0.362 0.000 1.048 27 K CA 1.429 57.295 56.287 -0.702 0.000 0.930 27 K CB 0.018 31.942 32.500 -0.959 0.000 0.716 27 K HN 0.521 nan 8.250 nan 0.000 0.444 28 T N -2.551 111.848 114.554 -0.258 0.000 2.932 28 T HA 0.663 5.013 4.350 0.002 0.000 0.289 28 T C 0.334 174.942 174.700 -0.154 0.000 1.039 28 T CA -0.362 61.631 62.100 -0.178 0.000 1.024 28 T CB 2.032 70.822 68.868 -0.129 0.000 1.090 28 T HN 0.413 nan 8.240 nan 0.000 0.496 29 G N 2.087 110.806 108.800 -0.134 0.000 2.500 29 G HA2 -0.037 3.924 3.960 0.002 0.000 0.209 29 G HA3 -0.037 3.924 3.960 0.002 0.000 0.209 29 G C -2.238 172.574 174.900 -0.148 0.000 1.283 29 G CA -0.258 44.771 45.100 -0.119 0.000 0.960 29 G HN 0.704 nan 8.290 nan 0.000 0.528 30 P HA 0.131 nan 4.420 nan 0.000 0.223 30 P C 1.534 178.675 177.300 -0.264 0.000 1.151 30 P CA 1.029 64.037 63.100 -0.154 0.000 0.787 30 P CB 0.003 31.647 31.700 -0.093 0.000 0.788 31 L N -0.716 120.345 121.223 -0.270 0.000 2.741 31 L HA 0.124 4.465 4.340 0.002 0.000 0.237 31 L C 2.300 178.890 176.870 -0.467 0.000 1.178 31 L CA 0.028 54.617 54.840 -0.417 0.000 0.973 31 L CB -0.549 41.411 42.059 -0.165 0.000 1.255 31 L HN -0.048 nan 8.230 nan 0.000 0.498 32 E N 1.535 121.509 120.200 -0.377 0.000 2.108 32 E HA -0.339 4.012 4.350 0.002 0.000 0.203 32 E C 2.196 178.602 176.600 -0.323 0.000 1.022 32 E CA 1.788 57.996 56.400 -0.319 0.000 0.823 32 E CB -0.086 29.465 29.700 -0.248 0.000 0.744 32 E HN 0.635 nan 8.360 nan 0.000 0.456 33 A N -0.776 121.800 122.820 -0.406 0.000 1.933 33 A HA -0.070 4.251 4.320 0.002 0.000 0.218 33 A C 2.176 179.665 177.584 -0.159 0.000 1.175 33 A CA 1.750 53.628 52.037 -0.264 0.000 0.628 33 A CB -0.800 18.054 19.000 -0.243 0.000 0.814 33 A HN 0.649 nan 8.150 nan 0.000 0.444 34 Y N -0.306 119.766 120.300 -0.381 0.000 2.220 34 Y HA 0.090 4.640 4.550 0.001 0.000 0.291 34 Y C 2.925 178.543 175.900 -0.469 0.000 1.129 34 Y CA -0.013 57.614 58.100 -0.789 0.000 1.161 34 Y CB -1.425 36.118 38.460 -1.528 0.000 0.997 34 Y HN 0.297 nan 8.280 nan 0.000 0.522 35 A N 0.351 123.075 122.820 -0.159 0.000 1.908 35 A HA -0.233 4.088 4.320 0.002 0.000 0.218 35 A C 2.438 180.098 177.584 0.127 0.000 1.181 35 A CA 2.381 54.423 52.037 0.008 0.000 0.627 35 A CB -0.883 17.997 19.000 -0.199 0.000 0.818 35 A HN 0.272 nan 8.150 nan 0.000 0.445 36 K N -0.453 119.947 120.400 0.000 0.000 2.063 36 K HA -0.193 4.128 4.320 0.002 0.000 0.208 36 K C 2.223 178.871 176.600 0.080 0.000 1.048 36 K CA 2.071 58.385 56.287 0.045 0.000 0.928 36 K CB -0.667 31.808 32.500 -0.041 0.000 0.713 36 K HN 0.801 nan 8.250 nan 0.000 0.442 37 Q N -0.683 119.171 119.800 0.089 0.000 2.119 37 Q HA -0.049 4.292 4.340 0.002 0.000 0.201 37 Q C 2.403 178.530 176.000 0.211 0.000 0.972 37 Q CA 2.110 58.005 55.803 0.152 0.000 0.847 37 Q CB -0.299 28.576 28.738 0.227 0.000 0.903 37 Q HN 0.498 nan 8.270 nan 0.000 0.433 38 T N 0.901 115.601 114.554 0.244 0.000 2.684 38 T HA -0.239 4.112 4.350 0.002 0.000 0.267 38 T C 1.643 176.444 174.700 0.167 0.000 1.036 38 T CA 1.621 63.869 62.100 0.248 0.000 1.148 38 T CB -0.222 68.802 68.868 0.260 0.000 0.863 38 T HN 0.398 nan 8.240 nan 0.000 0.436 39 E N 0.277 120.569 120.200 0.154 0.000 2.051 39 E HA -0.166 4.184 4.350 0.002 0.000 0.192 39 E C 2.212 178.863 176.600 0.085 0.000 0.991 39 E CA 1.503 57.947 56.400 0.073 0.000 0.799 39 E CB -0.133 29.633 29.700 0.111 0.000 0.748 39 E HN 0.387 nan 8.360 nan 0.000 0.449 40 T N -0.131 114.481 114.554 0.098 0.000 2.665 40 T HA -0.166 4.185 4.350 0.002 0.000 0.268 40 T C 1.696 176.507 174.700 0.185 0.000 1.035 40 T CA 1.343 63.507 62.100 0.107 0.000 1.151 40 T CB -0.698 68.185 68.868 0.026 0.000 0.862 40 T HN 0.438 nan 8.240 nan 0.000 0.438 41 G N 1.390 110.313 108.800 0.206 0.000 2.418 41 G HA2 -0.009 3.952 3.960 0.002 0.000 0.217 41 G HA3 -0.009 3.952 3.960 0.002 0.000 0.217 41 G C 0.762 175.756 174.900 0.158 0.000 1.158 41 G CA 0.245 45.502 45.100 0.263 0.000 0.771 41 G HN 0.412 nan 8.290 nan 0.000 0.545 46 L N 1.164 122.251 121.223 -0.226 0.000 2.093 46 L HA 0.094 4.435 4.340 0.002 0.000 0.208 46 L C 2.579 179.404 176.870 -0.075 0.000 1.085 46 L CA 1.853 56.629 54.840 -0.106 0.000 0.755 46 L CB -0.222 41.800 42.059 -0.061 0.000 0.904 46 L HN 0.450 nan 8.230 nan 0.000 0.435 47 E N 0.071 120.247 120.200 -0.040 0.000 2.038 47 E HA -0.317 4.034 4.350 0.002 0.000 0.195 47 E C 2.252 178.788 176.600 -0.108 0.000 1.000 47 E CA 1.761 58.159 56.400 -0.002 0.000 0.803 47 E CB -0.295 29.492 29.700 0.145 0.000 0.750 47 E HN 0.453 nan 8.360 nan 0.000 0.448 48 Y N 0.684 120.794 120.300 -0.315 0.000 2.128 48 Y HA -0.219 4.332 4.550 0.001 0.000 0.284 48 Y C 2.182 177.923 175.900 -0.265 0.000 1.154 48 Y CA 2.114 59.924 58.100 -0.483 0.000 1.149 48 Y CB -0.510 37.719 38.460 -0.385 0.000 0.976 48 Y HN 0.171 nan 8.280 nan 0.000 0.505 49 A N -0.939 121.859 122.820 -0.036 0.000 2.019 49 A HA -0.163 4.158 4.320 0.002 0.000 0.219 49 A C 2.012 179.525 177.584 -0.119 0.000 1.164 49 A CA 2.085 54.105 52.037 -0.029 0.000 0.644 49 A CB -1.211 17.802 19.000 0.021 0.000 0.805 49 A HN 0.586 nan 8.150 nan 0.000 0.449 50 T N -4.302 110.173 114.554 -0.131 0.000 3.134 50 T HA 0.290 4.641 4.350 0.002 0.000 0.260 50 T C 0.400 175.018 174.700 -0.137 0.000 1.027 50 T CA 0.277 62.311 62.100 -0.110 0.000 0.913 50 T CB -0.353 68.473 68.868 -0.069 0.000 1.046 50 T HN 0.459 nan 8.240 nan 0.000 0.553 51 K N 0.955 121.222 120.400 -0.222 0.000 3.035 51 K HA -0.205 4.116 4.320 0.002 0.000 0.262 51 K C 1.162 177.684 176.600 -0.130 0.000 1.024 51 K CA 0.407 56.560 56.287 -0.223 0.000 0.748 51 K CB -1.993 30.397 32.500 -0.184 0.000 1.247 51 K HN 0.900 nan 8.250 nan 0.000 0.482 52 G N -0.718 108.022 108.800 -0.101 0.000 2.184 52 G HA2 -0.401 3.560 3.960 0.002 0.000 0.264 52 G HA3 -0.401 3.560 3.960 0.002 0.000 0.264 52 G C 0.373 175.258 174.900 -0.024 0.000 0.975 52 G CA 0.989 46.069 45.100 -0.034 0.000 0.642 52 G HN 0.791 nan 8.290 nan 0.000 0.536 56 L N 2.781 123.990 121.223 -0.023 0.000 2.441 56 L HA 0.621 4.962 4.340 0.002 0.000 0.270 56 L C -0.758 176.100 176.870 -0.019 0.000 0.973 56 L CA 0.223 55.050 54.840 -0.023 0.000 0.842 56 L CB 1.024 43.069 42.059 -0.023 0.000 1.239 56 L HN 0.724 nan 8.230 nan 0.000 0.406 57 D N 4.593 124.982 120.400 -0.018 0.000 2.701 57 D HA -0.191 4.449 4.640 0.002 0.000 0.235 57 D C 1.177 177.469 176.300 -0.013 0.000 1.155 57 D CA 1.692 55.684 54.000 -0.015 0.000 0.649 57 D CB -1.017 39.775 40.800 -0.013 0.000 1.050 57 D HN 1.254 nan 8.370 nan 0.000 0.425 58 G N -0.650 108.141 108.800 -0.014 0.000 2.234 58 G HA2 -0.386 3.575 3.960 0.002 0.000 0.260 58 G HA3 -0.386 3.575 3.960 0.002 0.000 0.260 58 G C 0.378 175.271 174.900 -0.011 0.000 0.987 58 G CA 0.380 45.473 45.100 -0.012 0.000 0.625 58 G HN 0.526 nan 8.290 nan 0.000 0.532 59 R N 0.517 121.010 120.500 -0.012 0.000 2.254 59 R HA 0.480 4.821 4.340 0.002 0.000 0.318 59 R C 0.224 176.516 176.300 -0.012 0.000 1.031 59 R CA -0.621 55.472 56.100 -0.011 0.000 0.905 59 R CB 1.072 31.365 30.300 -0.012 0.000 1.050 59 R HN 0.138 nan 8.270 nan 0.000 0.456 60 K N 3.646 124.040 120.400 -0.010 0.000 2.368 60 K HA 0.141 4.462 4.320 0.002 0.000 0.282 60 K C -0.509 176.084 176.600 -0.011 0.000 1.035 60 K CA 0.102 56.383 56.287 -0.010 0.000 0.973 60 K CB 0.420 32.916 32.500 -0.007 0.000 0.957 60 K HN 0.472 nan 8.250 nan 0.000 0.474 61 I N 4.909 125.472 120.570 -0.013 0.000 2.342 61 I HA 0.200 4.371 4.170 0.002 0.000 0.291 61 I C -0.592 175.518 176.117 -0.012 0.000 1.010 61 I CA -1.018 60.274 61.300 -0.014 0.000 1.308 61 I CB 1.284 39.273 38.000 -0.019 0.000 1.400 61 I HN 0.230 nan 8.210 nan 0.000 0.488 62 V N 7.338 127.245 119.914 -0.012 0.000 2.487 62 V HA 0.348 4.469 4.120 0.002 0.000 0.298 62 V C -0.083 176.000 176.094 -0.018 0.000 1.028 62 V CA -0.706 61.587 62.300 -0.012 0.000 0.860 62 V CB 2.181 33.999 31.823 -0.008 0.000 0.991 62 V HN 0.383 nan 8.190 nan 0.000 0.427 63 V N 6.102 126.002 119.914 -0.023 0.000 2.394 63 V HA 0.509 4.630 4.120 0.002 0.000 0.282 63 V C -0.297 175.772 176.094 -0.042 0.000 1.031 63 V CA -0.452 61.825 62.300 -0.039 0.000 0.881 63 V CB 1.663 33.458 31.823 -0.047 0.000 0.982 63 V HN 0.739 nan 8.190 nan 0.000 0.451 64 I N 5.213 125.751 120.570 -0.052 0.000 2.378 64 I HA 0.582 4.753 4.170 0.002 0.000 0.291 64 I C 0.477 176.544 176.117 -0.083 0.000 0.992 64 I CA 0.287 61.558 61.300 -0.050 0.000 1.154 64 I CB 1.998 39.977 38.000 -0.036 0.000 1.315 64 I HN 0.814 nan 8.210 nan 0.000 0.448 65 T N 4.333 118.842 114.554 -0.074 0.000 2.867 65 T HA 0.588 4.939 4.350 0.002 0.000 0.282 65 T C -0.474 174.239 174.700 0.022 0.000 1.000 65 T CA -0.886 61.145 62.100 -0.115 0.000 1.042 65 T CB 1.305 70.086 68.868 -0.144 0.000 0.973 65 T HN 0.435 nan 8.240 nan 0.000 0.465 66 K N 2.805 123.247 120.400 0.069 0.000 2.579 66 K HA 0.269 4.590 4.320 0.002 0.000 0.250 66 K C -1.301 175.443 176.600 0.240 0.000 0.952 66 K CA -0.641 55.710 56.287 0.107 0.000 0.857 66 K CB 2.093 34.605 32.500 0.019 0.000 1.123 66 K HN 0.810 nan 8.250 nan 0.000 0.433 67 D N 2.506 123.014 120.400 0.180 0.000 2.343 67 D HA 0.003 4.644 4.640 0.002 0.000 0.255 67 D C 0.447 176.762 176.300 0.024 0.000 1.187 67 D CA -0.013 54.023 54.000 0.060 0.000 0.875 67 D CB 0.927 41.697 40.800 -0.051 0.000 1.136 67 D HN 0.491 nan 8.370 nan 0.000 0.469 68 D N 2.357 122.770 120.400 0.021 0.000 2.349 68 D HA -0.055 4.586 4.640 0.002 0.000 0.214 68 D C 0.345 176.633 176.300 -0.021 0.000 1.063 68 D CA 0.070 54.074 54.000 0.006 0.000 0.847 68 D CB -0.316 40.499 40.800 0.024 0.000 0.933 68 D HN 0.581 nan 8.370 nan 0.000 0.513 69 Q N -0.422 119.346 119.800 -0.053 0.000 2.468 69 Q HA -0.257 4.084 4.340 0.002 0.000 0.256 69 Q C -0.248 175.721 176.000 -0.052 0.000 0.984 69 Q CA 0.783 56.546 55.803 -0.066 0.000 1.110 69 Q CB -2.464 26.242 28.738 -0.052 0.000 1.527 69 Q HN 0.288 nan 8.270 nan 0.000 0.535 70 S N -1.062 114.616 115.700 -0.037 0.000 3.533 70 S HA -0.215 4.256 4.470 0.002 0.000 0.347 70 S C -0.170 174.425 174.600 -0.009 0.000 1.101 70 S CA 1.657 59.847 58.200 -0.017 0.000 1.009 70 S CB -0.692 62.492 63.200 -0.028 0.000 0.916 70 S HN 0.398 nan 8.310 nan 0.000 0.496 71 K N 0.115 120.511 120.400 -0.008 0.000 2.339 71 K HA 0.318 4.639 4.320 0.002 0.000 0.264 71 K C -2.114 174.489 176.600 0.004 0.000 0.986 71 K CA -2.459 53.826 56.287 -0.004 0.000 0.866 71 K CB 1.414 33.908 32.500 -0.010 0.000 1.103 71 K HN -0.108 nan 8.250 nan 0.000 0.441 72 P HA -0.186 nan 4.420 nan 0.000 0.215 72 P C 0.347 177.653 177.300 0.011 0.000 1.153 72 P CA 1.235 64.344 63.100 0.015 0.000 0.853 72 P CB 0.325 32.036 31.700 0.018 0.000 0.788 73 D N -1.075 119.329 120.400 0.007 0.000 2.144 73 D HA -0.082 4.559 4.640 0.002 0.000 0.200 73 D C 1.985 178.286 176.300 0.002 0.000 0.978 73 D CA 0.932 54.935 54.000 0.004 0.000 0.833 73 D CB -0.615 40.186 40.800 0.002 0.000 0.961 73 D HN 0.173 nan 8.370 nan 0.000 0.470 74 L N 0.052 121.275 121.223 -0.000 0.000 2.109 74 L HA -0.098 4.243 4.340 0.002 0.000 0.207 74 L C 2.497 179.367 176.870 -0.001 0.000 1.086 74 L CA 0.630 55.468 54.840 -0.003 0.000 0.760 74 L CB -0.371 41.685 42.059 -0.006 0.000 0.910 74 L HN -0.020 nan 8.230 nan 0.000 0.437 75 S N 0.510 116.212 115.700 0.004 0.000 2.356 75 S HA -0.199 4.272 4.470 0.002 0.000 0.223 75 S C 2.004 176.602 174.600 -0.002 0.000 1.032 75 S CA 1.763 59.967 58.200 0.006 0.000 1.005 75 S CB -0.036 63.175 63.200 0.018 0.000 0.867 75 S HN 0.493 nan 8.310 nan 0.000 0.449 76 K N 0.798 121.200 120.400 0.003 0.000 2.097 76 K HA 0.080 4.401 4.320 0.002 0.000 0.205 76 K C 2.143 178.740 176.600 -0.005 0.000 1.050 76 K CA 1.283 57.572 56.287 0.003 0.000 0.938 76 K CB -0.496 32.011 32.500 0.011 0.000 0.718 76 K HN 0.306 nan 8.250 nan 0.000 0.442 77 A N 1.875 124.692 122.820 -0.006 0.000 1.898 77 A HA 0.050 4.371 4.320 0.002 0.000 0.216 77 A C 2.527 180.098 177.584 -0.021 0.000 1.181 77 A CA 1.535 53.567 52.037 -0.009 0.000 0.620 77 A CB -0.775 18.222 19.000 -0.006 0.000 0.819 77 A HN 0.476 nan 8.150 nan 0.000 0.442 78 A N -0.495 122.310 122.820 -0.026 0.000 1.902 78 A HA -0.052 4.269 4.320 0.002 0.000 0.217 78 A C 2.136 179.666 177.584 -0.089 0.000 1.181 78 A CA 1.795 53.808 52.037 -0.040 0.000 0.623 78 A CB -0.589 18.399 19.000 -0.021 0.000 0.818 78 A HN 0.663 nan 8.150 nan 0.000 0.443 79 L N -0.391 120.767 121.223 -0.108 0.000 2.056 79 L HA 0.033 4.374 4.340 0.002 0.000 0.207 79 L C 2.666 179.387 176.870 -0.249 0.000 1.078 79 L CA 2.058 56.757 54.840 -0.235 0.000 0.749 79 L CB -0.865 41.085 42.059 -0.182 0.000 0.901 79 L HN 0.332 nan 8.230 nan 0.000 0.433 80 A N -0.703 122.077 122.820 -0.067 0.000 1.883 80 A HA -0.294 4.027 4.320 0.002 0.000 0.217 80 A C 2.331 179.918 177.584 0.005 0.000 1.186 80 A CA 1.910 53.961 52.037 0.023 0.000 0.624 80 A CB -0.807 18.210 19.000 0.029 0.000 0.822 80 A HN 0.616 nan 8.150 nan 0.000 0.444 81 E N -0.229 119.953 120.200 -0.030 0.000 2.118 81 E HA -0.143 4.208 4.350 0.002 0.000 0.195 81 E C 2.119 178.696 176.600 -0.039 0.000 0.992 81 E CA 1.066 57.452 56.400 -0.024 0.000 0.804 81 E CB -0.265 29.419 29.700 -0.026 0.000 0.741 81 E HN 0.557 nan 8.360 nan 0.000 0.458 82 A N 0.194 122.947 122.820 -0.111 0.000 1.877 82 A HA -0.189 4.132 4.320 0.002 0.000 0.216 82 A C 1.882 179.432 177.584 -0.057 0.000 1.186 82 A CA 1.502 53.453 52.037 -0.144 0.000 0.620 82 A CB -0.856 17.972 19.000 -0.288 0.000 0.822 82 A HN 0.391 nan 8.150 nan 0.000 0.443 83 Y N 0.041 120.328 120.300 -0.021 0.000 2.263 83 Y HA -0.117 4.434 4.550 0.002 0.000 0.292 83 Y C 2.658 178.542 175.900 -0.027 0.000 1.130 83 Y CA 1.228 59.311 58.100 -0.028 0.000 1.179 83 Y CB -0.721 37.714 38.460 -0.041 0.000 0.998 83 Y HN 0.459 nan 8.280 nan 0.000 0.532 84 Q N -0.182 119.700 119.800 0.137 0.000 1.994 84 Q HA -0.084 4.257 4.340 0.002 0.000 0.197 84 Q C 1.761 177.787 176.000 0.042 0.000 0.981 84 Q CA 1.213 57.057 55.803 0.069 0.000 0.838 84 Q CB -0.227 28.541 28.738 0.050 0.000 0.904 84 Q HN 0.238 nan 8.270 nan 0.000 0.460 85 D N 1.020 121.435 120.400 0.026 0.000 2.097 85 D HA -0.146 4.495 4.640 0.002 0.000 0.195 85 D C 1.219 177.526 176.300 0.013 0.000 0.989 85 D CA 1.310 55.318 54.000 0.014 0.000 0.827 85 D CB -0.167 40.636 40.800 0.005 0.000 0.966 85 D HN 0.197 nan 8.370 nan 0.000 0.456 86 D N -0.739 119.668 120.400 0.011 0.000 2.347 86 D HA 0.073 4.714 4.640 0.002 0.000 0.213 86 D C 1.396 177.708 176.300 0.020 0.000 0.985 86 D CA 0.928 54.932 54.000 0.007 0.000 0.879 86 D CB 0.207 41.002 40.800 -0.008 0.000 0.919 86 D HN 0.282 nan 8.370 nan 0.000 0.526 87 G N 1.245 110.068 108.800 0.039 0.000 2.198 87 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 87 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 87 G C 0.537 175.475 174.900 0.062 0.000 1.025 87 G CA 0.292 45.421 45.100 0.047 0.000 0.769 87 G HN 0.587 nan 8.290 nan 0.000 0.507 88 A N -0.252 122.620 122.820 0.086 0.000 2.540 88 A HA 0.438 4.759 4.320 0.002 0.000 0.239 88 A C 1.338 179.010 177.584 0.147 0.000 1.061 88 A CA 0.880 52.975 52.037 0.098 0.000 0.758 88 A CB 0.331 19.371 19.000 0.067 0.000 0.991 88 A HN 0.313 nan 8.150 nan 0.000 0.502 89 D N 0.544 120.996 120.400 0.087 0.000 2.234 89 D HA 0.115 4.756 4.640 0.002 0.000 0.205 89 D C 0.406 176.759 176.300 0.088 0.000 0.962 89 D CA 1.379 55.417 54.000 0.062 0.000 0.855 89 D CB 0.179 40.993 40.800 0.024 0.000 0.951 89 D HN 0.572 nan 8.370 nan 0.000 0.500 90 I N -0.904 119.749 120.570 0.138 0.000 2.882 90 I HA 0.439 4.610 4.170 0.002 0.000 0.298 90 I C -2.053 174.160 176.117 0.160 0.000 1.462 90 I CA -0.706 60.689 61.300 0.158 0.000 1.000 90 I CB 1.972 40.002 38.000 0.050 0.000 1.340 90 I HN -0.158 nan 8.210 nan 0.000 0.462 91 A N 6.633 129.562 122.820 0.181 0.000 2.413 91 A HA 0.911 5.232 4.320 0.002 0.000 0.307 91 A C -1.472 176.146 177.584 0.057 0.000 1.087 91 A CA -0.554 51.511 52.037 0.047 0.000 0.750 91 A CB 1.513 20.454 19.000 -0.100 0.000 1.296 91 A HN 0.554 nan 8.150 nan 0.000 0.423 92 I N 0.727 121.308 120.570 0.018 0.000 2.498 92 I HA 0.707 4.878 4.170 0.002 0.000 0.290 92 I C 0.440 176.579 176.117 0.037 0.000 1.032 92 I CA -0.198 61.130 61.300 0.046 0.000 1.073 92 I CB 2.399 40.421 38.000 0.036 0.000 1.251 92 I HN 0.952 nan 8.210 nan 0.000 0.426 93 G N 2.555 111.401 108.800 0.077 0.000 2.356 93 G HA2 0.517 4.478 3.960 0.002 0.000 0.294 93 G HA3 0.517 4.478 3.960 0.002 0.000 0.294 93 G C -1.578 173.390 174.900 0.113 0.000 1.423 93 G CA -0.320 44.832 45.100 0.086 0.000 0.806 93 G HN 0.540 nan 8.290 nan 0.000 0.527 94 T N -1.841 112.784 114.554 0.120 0.000 2.716 94 T HA 0.601 4.952 4.350 0.002 0.000 0.286 94 T C 1.507 176.294 174.700 0.145 0.000 1.052 94 T CA 0.717 62.893 62.100 0.127 0.000 1.024 94 T CB 1.276 70.204 68.868 0.100 0.000 1.349 94 T HN 0.641 nan 8.240 nan 0.000 0.525 95 S N 0.694 116.478 115.700 0.140 0.000 2.387 95 S HA 0.079 4.550 4.470 0.002 0.000 0.226 95 S C 1.068 175.752 174.600 0.140 0.000 1.026 95 S CA 0.634 58.920 58.200 0.144 0.000 0.972 95 S CB -0.198 63.050 63.200 0.079 0.000 0.814 95 S HN 0.682 nan 8.310 nan 0.000 0.477 96 S N 0.937 116.696 115.700 0.099 0.000 2.475 96 S HA 0.334 4.805 4.470 0.002 0.000 0.281 96 S C 1.004 175.655 174.600 0.085 0.000 1.198 96 S CA -0.657 57.593 58.200 0.084 0.000 1.063 96 S CB 1.110 64.341 63.200 0.052 0.000 0.972 96 S HN 0.190 nan 8.310 nan 0.000 0.486 97 S N 4.317 120.068 115.700 0.085 0.000 2.383 97 S HA -0.107 4.364 4.470 0.002 0.000 0.229 97 S C 2.216 176.857 174.600 0.068 0.000 1.030 97 S CA 1.417 59.666 58.200 0.082 0.000 1.002 97 S CB -0.616 62.631 63.200 0.078 0.000 0.829 97 S HN 0.918 nan 8.310 nan 0.000 0.467 98 A N 1.450 124.304 122.820 0.055 0.000 1.902 98 A HA 0.082 4.403 4.320 0.002 0.000 0.217 98 A C 2.343 179.954 177.584 0.045 0.000 1.181 98 A CA 1.733 53.798 52.037 0.047 0.000 0.623 98 A CB -1.023 17.999 19.000 0.037 0.000 0.818 98 A HN 0.522 nan 8.150 nan 0.000 0.443 99 A N -0.179 122.668 122.820 0.045 0.000 1.898 99 A HA 0.196 4.517 4.320 0.002 0.000 0.216 99 A C 2.509 180.124 177.584 0.051 0.000 1.181 99 A CA 1.988 54.050 52.037 0.042 0.000 0.620 99 A CB -1.011 18.013 19.000 0.040 0.000 0.819 99 A HN 1.041 nan 8.150 nan 0.000 0.442 100 A N -0.295 122.565 122.820 0.066 0.000 1.902 100 A HA -0.054 4.267 4.320 0.002 0.000 0.217 100 A C 2.167 179.793 177.584 0.071 0.000 1.181 100 A CA 1.527 53.609 52.037 0.076 0.000 0.623 100 A CB -0.620 18.437 19.000 0.095 0.000 0.818 100 A HN 0.462 nan 8.150 nan 0.000 0.443 101 L N -0.771 120.493 121.223 0.067 0.000 2.083 101 L HA -0.198 4.143 4.340 0.002 0.000 0.209 101 L C 3.046 179.945 176.870 0.048 0.000 1.083 101 L CA 1.086 55.963 54.840 0.062 0.000 0.752 101 L CB -0.418 41.677 42.059 0.059 0.000 0.899 101 L HN 0.432 nan 8.230 nan 0.000 0.433 102 A N -0.559 122.286 122.820 0.042 0.000 1.972 102 A HA -0.205 4.116 4.320 0.002 0.000 0.219 102 A C 1.820 179.423 177.584 0.032 0.000 1.169 102 A CA 1.823 53.879 52.037 0.033 0.000 0.635 102 A CB -0.390 18.626 19.000 0.027 0.000 0.810 102 A HN 0.354 nan 8.150 nan 0.000 0.446 103 D N -0.053 120.371 120.400 0.040 0.000 2.277 103 D HA -0.001 4.640 4.640 0.002 0.000 0.208 103 D C 1.883 178.214 176.300 0.052 0.000 0.962 103 D CA 0.438 54.464 54.000 0.043 0.000 0.865 103 D CB -0.208 40.619 40.800 0.045 0.000 0.939 103 D HN 0.480 nan 8.370 nan 0.000 0.510 104 L N 0.882 122.133 121.223 0.047 0.000 2.042 104 L HA -0.138 4.203 4.340 0.002 0.000 0.210 104 L C -0.469 176.409 176.870 0.013 0.000 1.076 104 L CA 1.319 56.180 54.840 0.036 0.000 0.749 104 L CB -1.884 40.191 42.059 0.027 0.000 0.893 104 L HN 0.044 nan 8.230 nan 0.000 0.432 105 P HA -0.080 nan 4.420 nan 0.000 0.222 105 P C 1.897 179.187 177.300 -0.017 0.000 1.147 105 P CA 0.835 63.928 63.100 -0.012 0.000 0.790 105 P CB 0.044 31.741 31.700 -0.004 0.000 0.780 106 V N 0.296 120.220 119.914 0.017 0.000 2.427 106 V HA -0.226 3.895 4.120 0.002 0.000 0.248 106 V C 2.511 178.634 176.094 0.048 0.000 1.051 106 V CA 2.089 64.416 62.300 0.046 0.000 1.048 106 V CB -1.737 30.137 31.823 0.084 0.000 0.666 106 V HN 0.109 nan 8.190 nan 0.000 0.456 107 A N -0.079 122.780 122.820 0.064 0.000 1.883 107 A HA -0.299 4.022 4.320 0.002 0.000 0.217 107 A C 2.311 179.660 177.584 -0.390 0.000 1.186 107 A CA 2.154 54.161 52.037 -0.051 0.000 0.624 107 A CB -0.529 18.514 19.000 0.071 0.000 0.822 107 A HN 0.632 nan 8.150 nan 0.000 0.444 108 E N -0.399 119.630 120.200 -0.285 0.000 2.077 108 E HA -0.191 4.160 4.350 0.002 0.000 0.193 108 E C 2.108 178.469 176.600 -0.398 0.000 0.989 108 E CA 1.445 57.599 56.400 -0.409 0.000 0.800 108 E CB -0.138 29.512 29.700 -0.084 0.000 0.746 108 E HN 0.560 nan 8.360 nan 0.000 0.452 109 E N 0.517 120.584 120.200 -0.222 0.000 2.085 109 E HA -0.167 4.184 4.350 0.002 0.000 0.194 109 E C 1.484 177.959 176.600 -0.209 0.000 0.994 109 E CA 1.624 57.927 56.400 -0.161 0.000 0.801 109 E CB -0.444 29.208 29.700 -0.080 0.000 0.743 109 E HN 0.441 nan 8.360 nan 0.000 0.453 110 N N 0.098 118.633 118.700 -0.275 0.000 2.398 110 N HA 0.057 4.798 4.740 0.002 0.000 0.188 110 N C 0.032 175.268 175.510 -0.458 0.000 1.122 110 N CA 0.444 53.304 53.050 -0.315 0.000 0.866 110 N CB 0.180 38.484 38.487 -0.304 0.000 0.970 110 N HN 0.315 nan 8.380 nan 0.000 0.462 111 K N 0.621 120.626 120.400 -0.658 0.000 3.150 111 K HA -0.177 4.144 4.320 0.002 0.000 0.267 111 K C -0.729 175.550 176.600 -0.535 0.000 1.028 111 K CA 0.846 56.668 56.287 -0.775 0.000 0.753 111 K CB -0.995 31.326 32.500 -0.298 0.000 1.288 111 K HN 0.276 nan 8.250 nan 0.000 0.473 112 K N 0.182 120.172 120.400 -0.684 0.000 2.426 112 K HA 0.467 4.788 4.320 0.002 0.000 0.251 112 K C -0.024 176.452 176.600 -0.207 0.000 0.941 112 K CA -0.957 55.025 56.287 -0.508 0.000 0.808 112 K CB 1.790 33.639 32.500 -1.086 0.000 1.265 112 K HN 0.013 nan 8.250 nan 0.000 0.432 113 I N 2.365 122.956 120.570 0.034 0.000 2.575 113 I HA 0.080 4.251 4.170 0.002 0.000 0.285 113 I C -0.446 175.812 176.117 0.234 0.000 1.085 113 I CA -0.456 60.952 61.300 0.181 0.000 1.403 113 I CB 0.519 38.590 38.000 0.118 0.000 1.409 113 I HN 0.264 nan 8.210 nan 0.000 0.557 114 L N 8.127 129.502 121.223 0.252 0.000 2.349 114 L HA 0.532 4.873 4.340 0.002 0.000 0.278 114 L C -0.724 176.270 176.870 0.207 0.000 0.996 114 L CA -0.075 54.903 54.840 0.229 0.000 0.825 114 L CB 1.132 43.319 42.059 0.213 0.000 1.243 114 L HN 0.364 nan 8.230 nan 0.000 0.412 115 I N 5.971 126.640 120.570 0.165 0.000 2.304 115 I HA 0.270 4.441 4.170 0.002 0.000 0.291 115 I C -0.361 175.865 176.117 0.183 0.000 1.018 115 I CA -0.702 60.704 61.300 0.178 0.000 1.260 115 I CB 1.435 39.513 38.000 0.131 0.000 1.390 115 I HN 0.285 nan 8.210 nan 0.000 0.475 116 V N 6.239 126.281 119.914 0.213 0.000 2.455 116 V HA 0.305 4.426 4.120 0.002 0.000 0.273 116 V C -0.049 176.162 176.094 0.195 0.000 1.045 116 V CA 0.053 62.466 62.300 0.189 0.000 0.976 116 V CB 0.971 32.906 31.823 0.187 0.000 0.993 116 V HN 0.738 nan 8.190 nan 0.000 0.475 117 E N 7.373 127.676 120.200 0.172 0.000 2.506 117 E HA 0.336 4.687 4.350 0.002 0.000 0.308 117 E C -2.621 174.092 176.600 0.189 0.000 0.931 117 E CA -0.961 55.545 56.400 0.177 0.000 0.800 117 E CB 2.273 32.083 29.700 0.183 0.000 1.292 117 E HN 0.302 nan 8.360 nan 0.000 0.401 118 P HA 0.207 nan 4.420 nan 0.000 0.261 118 P C 0.047 177.431 177.300 0.141 0.000 1.268 118 P CA -0.024 63.190 63.100 0.189 0.000 0.833 118 P CB 0.355 32.261 31.700 0.344 0.000 1.231 119 A N 1.233 124.147 122.820 0.157 0.000 2.580 119 A HA 0.103 4.424 4.320 0.002 0.000 0.244 119 A C 1.424 179.075 177.584 0.111 0.000 1.045 119 A CA 0.510 52.628 52.037 0.135 0.000 0.761 119 A CB -0.105 18.972 19.000 0.128 0.000 0.962 119 A HN 0.145 nan 8.150 nan 0.000 0.512 120 V N 0.605 120.580 119.914 0.103 0.000 3.590 120 V HA 0.459 4.580 4.120 0.002 0.000 0.265 120 V C 1.155 177.322 176.094 0.121 0.000 1.239 120 V CA 0.516 62.875 62.300 0.099 0.000 1.117 120 V CB -1.377 30.510 31.823 0.106 0.000 0.818 120 V HN 1.388 nan 8.190 nan 0.000 0.451 121 A N 1.498 124.389 122.820 0.119 0.000 2.566 121 A HA 0.094 4.414 4.320 0.002 0.000 0.245 121 A C 1.211 178.859 177.584 0.108 0.000 1.056 121 A CA 0.647 52.755 52.037 0.119 0.000 0.757 121 A CB -0.227 18.833 19.000 0.100 0.000 0.979 121 A HN 0.480 nan 8.150 nan 0.000 0.508 122 D N 1.835 122.295 120.400 0.099 0.000 2.149 122 D HA -0.148 4.493 4.640 0.002 0.000 0.198 122 D C 1.776 178.117 176.300 0.068 0.000 0.990 122 D CA 1.745 55.789 54.000 0.073 0.000 0.839 122 D CB -0.044 40.786 40.800 0.050 0.000 0.948 122 D HN 0.734 nan 8.370 nan 0.000 0.460 123 Q N 0.117 119.960 119.800 0.071 0.000 2.291 123 Q HA -0.024 4.317 4.340 0.002 0.000 0.206 123 Q C 2.204 178.268 176.000 0.107 0.000 0.976 123 Q CA 0.367 56.214 55.803 0.073 0.000 0.875 123 Q CB -0.212 28.564 28.738 0.065 0.000 0.927 123 Q HN 0.420 nan 8.270 nan 0.000 0.450 124 I N -0.023 120.620 120.570 0.120 0.000 2.286 124 I HA -0.231 3.940 4.170 0.002 0.000 0.248 124 I C 1.442 177.701 176.117 0.237 0.000 1.115 124 I CA 1.626 63.022 61.300 0.160 0.000 1.392 124 I CB -0.298 37.791 38.000 0.149 0.000 1.065 124 I HN 0.280 nan 8.210 nan 0.000 0.418 125 T N -2.704 111.949 114.554 0.165 0.000 3.176 125 T HA 0.422 4.773 4.350 0.002 0.000 0.263 125 T C 0.659 175.319 174.700 -0.067 0.000 1.021 125 T CA 0.042 62.189 62.100 0.078 0.000 0.905 125 T CB 0.283 69.153 68.868 0.003 0.000 1.057 125 T HN 0.322 nan 8.240 nan 0.000 0.558 126 G N 1.081 109.909 108.800 0.046 0.000 3.267 126 G HA2 0.242 4.203 3.960 0.002 0.000 0.200 126 G HA3 0.242 4.203 3.960 0.002 0.000 0.200 126 G C 0.796 175.742 174.900 0.076 0.000 1.603 126 G CA -0.206 44.898 45.100 0.007 0.000 0.753 126 G HN 0.158 nan 8.290 nan 0.000 0.755 127 E N 0.688 120.926 120.200 0.063 0.000 2.204 127 E HA -0.026 4.325 4.350 0.002 0.000 0.195 127 E C 1.911 178.571 176.600 0.100 0.000 0.990 127 E CA 1.136 57.577 56.400 0.069 0.000 0.821 127 E CB -0.037 29.689 29.700 0.044 0.000 0.750 127 E HN 0.290 nan 8.360 nan 0.000 0.477 128 K N -1.327 119.145 120.400 0.120 0.000 2.373 128 K HA 0.121 4.442 4.320 0.002 0.000 0.202 128 K C 0.073 176.760 176.600 0.145 0.000 1.025 128 K CA -0.404 55.948 56.287 0.109 0.000 1.115 128 K CB -0.067 32.483 32.500 0.084 0.000 0.858 128 K HN 0.338 nan 8.250 nan 0.000 0.525 129 W N 3.617 124.905 121.300 -0.021 0.000 2.137 129 W HA 0.011 4.672 4.660 0.001 0.000 0.344 129 W C 0.191 176.681 176.519 -0.047 0.000 1.286 129 W CA 0.320 57.639 57.345 -0.044 0.000 1.240 129 W CB 0.460 29.865 29.460 -0.091 0.000 1.141 129 W HN 0.195 nan 8.180 nan 0.000 0.579 130 N N 1.770 119.864 118.700 -1.009 0.000 2.571 130 N HA 0.314 5.055 4.740 0.002 0.000 0.273 130 N C 0.496 174.847 175.510 -1.931 0.000 1.340 130 N CA -0.900 51.417 53.050 -1.222 0.000 0.789 130 N CB 1.024 39.246 38.487 -0.441 0.000 1.514 130 N HN 0.532 nan 8.380 nan 0.000 0.499 131 R N -0.808 118.871 120.500 -1.370 0.000 2.249 131 R HA -0.120 4.221 4.340 0.002 0.000 0.230 131 R C 0.056 176.007 176.300 -0.581 0.000 1.121 131 R CA 1.291 56.807 56.100 -0.973 0.000 0.997 131 R CB -0.724 29.217 30.300 -0.599 0.000 0.867 131 R HN 0.642 nan 8.270 nan 0.000 0.465 132 Y N 0.946 121.060 120.300 -0.311 0.000 2.490 132 Y HA 0.237 4.788 4.550 0.001 0.000 0.281 132 Y C 0.536 176.437 175.900 0.001 0.000 1.174 132 Y CA -0.356 57.694 58.100 -0.082 0.000 1.295 132 Y CB 0.471 38.867 38.460 -0.108 0.000 1.062 132 Y HN -0.034 nan 8.280 nan 0.000 0.522 133 I N 0.698 121.229 120.570 -0.066 0.000 2.315 133 I HA 0.176 4.347 4.170 0.002 0.000 0.291 133 I C -0.552 175.623 176.117 0.096 0.000 1.006 133 I CA -1.006 60.320 61.300 0.044 0.000 1.265 133 I CB -0.227 37.730 38.000 -0.072 0.000 1.387 133 I HN -0.113 nan 8.210 nan 0.000 0.475 134 F N 4.941 124.965 119.950 0.123 0.000 2.598 134 F HA 0.685 5.213 4.527 0.002 0.000 0.327 134 F C 0.398 176.280 175.800 0.136 0.000 1.057 134 F CA -0.944 57.062 58.000 0.009 0.000 0.957 134 F CB 1.704 40.370 39.000 -0.557 0.000 1.278 134 F HN 0.316 nan 8.300 nan 0.000 0.484 135 R N -0.371 120.397 120.500 0.447 0.000 2.515 135 R HA 0.340 4.681 4.340 0.002 0.000 0.291 135 R C -0.045 176.600 176.300 0.576 0.000 1.046 135 R CA -0.148 56.208 56.100 0.426 0.000 0.914 135 R CB 1.573 32.060 30.300 0.311 0.000 1.191 135 R HN 0.865 nan 8.270 nan 0.000 0.435 136 T N 0.336 115.182 114.554 0.486 0.000 3.009 136 T HA 0.173 4.524 4.350 0.002 0.000 0.258 136 T C 1.121 175.995 174.700 0.291 0.000 1.063 136 T CA 0.437 62.795 62.100 0.431 0.000 1.139 136 T CB 0.033 69.133 68.868 0.388 0.000 0.890 136 T HN 0.564 nan 8.240 nan 0.000 0.471 137 G N 3.309 112.239 108.800 0.217 0.000 2.484 137 G HA2 0.376 4.337 3.960 0.002 0.000 0.235 137 G HA3 0.376 4.337 3.960 0.002 0.000 0.235 137 G C 0.289 175.235 174.900 0.076 0.000 1.282 137 G CA -0.784 44.369 45.100 0.087 0.000 0.857 137 G HN 0.656 nan 8.290 nan 0.000 0.571 138 R N 1.017 121.490 120.500 -0.045 0.000 2.641 138 R HA 0.095 4.436 4.340 0.002 0.000 0.269 138 R C 0.016 176.330 176.300 0.022 0.000 1.074 138 R CA -0.435 55.678 56.100 0.023 0.000 1.133 138 R CB 0.090 30.421 30.300 0.051 0.000 1.029 138 R HN 0.636 nan 8.270 nan 0.000 0.488 139 N N -0.200 118.541 118.700 0.069 0.000 2.476 139 N HA 0.066 4.807 4.740 0.002 0.000 0.276 139 N C 0.561 176.131 175.510 0.100 0.000 1.204 139 N CA -0.192 52.908 53.050 0.084 0.000 0.974 139 N CB 1.006 39.545 38.487 0.085 0.000 1.204 139 N HN 0.637 nan 8.380 nan 0.000 0.543 140 S N -0.345 115.434 115.700 0.131 0.000 2.399 140 S HA -0.166 4.305 4.470 0.002 0.000 0.231 140 S C 1.536 176.199 174.600 0.104 0.000 1.022 140 S CA 1.054 59.353 58.200 0.166 0.000 0.983 140 S CB -0.858 62.475 63.200 0.222 0.000 0.803 140 S HN 0.522 nan 8.310 nan 0.000 0.480 141 S N 2.015 117.758 115.700 0.071 0.000 2.368 141 S HA -0.140 4.331 4.470 0.002 0.000 0.225 141 S C 2.120 176.753 174.600 0.055 0.000 1.030 141 S CA 1.427 59.656 58.200 0.048 0.000 0.999 141 S CB -0.470 62.745 63.200 0.024 0.000 0.844 141 S HN 0.651 nan 8.310 nan 0.000 0.459 142 Q N 0.667 120.503 119.800 0.061 0.000 2.096 142 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 142 Q C 1.714 177.769 176.000 0.092 0.000 0.982 142 Q CA 1.430 57.268 55.803 0.059 0.000 0.850 142 Q CB -0.211 28.564 28.738 0.061 0.000 0.901 142 Q HN 0.426 nan 8.270 nan 0.000 0.422 143 D N 0.172 120.656 120.400 0.139 0.000 2.092 143 D HA -0.167 4.474 4.640 0.002 0.000 0.193 143 D C 1.772 178.215 176.300 0.237 0.000 0.994 143 D CA 1.569 55.697 54.000 0.213 0.000 0.828 143 D CB -0.223 40.736 40.800 0.265 0.000 0.963 143 D HN 0.281 nan 8.370 nan 0.000 0.450 144 A N 0.493 123.440 122.820 0.211 0.000 1.898 144 A HA -0.104 4.217 4.320 0.002 0.000 0.216 144 A C 2.438 180.067 177.584 0.076 0.000 1.181 144 A CA 0.856 53.028 52.037 0.226 0.000 0.620 144 A CB -0.674 18.446 19.000 0.201 0.000 0.819 144 A HN 0.192 nan 8.150 nan 0.000 0.442 145 I N 0.756 121.336 120.570 0.016 0.000 2.179 145 I HA -0.266 3.905 4.170 0.002 0.000 0.242 145 I C 2.940 178.990 176.117 -0.111 0.000 1.088 145 I CA 1.593 62.843 61.300 -0.083 0.000 1.357 145 I CB -0.310 37.653 38.000 -0.062 0.000 1.051 145 I HN 0.514 nan 8.210 nan 0.000 0.409 146 S N 0.854 116.532 115.700 -0.035 0.000 2.370 146 S HA -0.232 4.239 4.470 0.002 0.000 0.226 146 S C 1.812 176.370 174.600 -0.071 0.000 1.033 146 S CA 1.485 59.661 58.200 -0.041 0.000 1.011 146 S CB -0.779 62.434 63.200 0.021 0.000 0.852 146 S HN 0.452 nan 8.310 nan 0.000 0.457 147 N N 2.262 120.954 118.700 -0.014 0.000 2.120 147 N HA -0.043 4.698 4.740 0.002 0.000 0.188 147 N C 2.087 177.427 175.510 -0.284 0.000 1.024 147 N CA 1.441 54.457 53.050 -0.057 0.000 0.852 147 N CB -0.583 37.980 38.487 0.125 0.000 1.003 147 N HN 0.637 nan 8.380 nan 0.000 0.424 148 A N 0.981 123.508 122.820 -0.490 0.000 1.902 148 A HA -0.069 4.252 4.320 0.002 0.000 0.217 148 A C 2.517 179.795 177.584 -0.509 0.000 1.181 148 A CA 1.152 52.653 52.037 -0.892 0.000 0.623 148 A CB -0.707 17.575 19.000 -1.198 0.000 0.818 148 A HN 0.106 nan 8.150 nan 0.000 0.443 149 V N -0.198 119.507 119.914 -0.349 0.000 2.427 149 V HA -0.203 3.918 4.120 0.002 0.000 0.248 149 V C 3.001 178.946 176.094 -0.250 0.000 1.051 149 V CA 1.743 63.893 62.300 -0.250 0.000 1.048 149 V CB -1.140 30.577 31.823 -0.177 0.000 0.666 149 V HN 0.617 nan 8.190 nan 0.000 0.456 150 A N 0.828 123.457 122.820 -0.317 0.000 1.877 150 A HA -0.147 4.174 4.320 0.002 0.000 0.216 150 A C 2.119 179.352 177.584 -0.585 0.000 1.186 150 A CA 2.137 53.837 52.037 -0.561 0.000 0.620 150 A CB -0.430 18.155 19.000 -0.692 0.000 0.822 150 A HN 0.696 nan 8.150 nan 0.000 0.443 151 I N -3.333 117.003 120.570 -0.391 0.000 3.941 151 I HA 0.338 4.509 4.170 0.002 0.000 0.321 151 I C 1.115 177.137 176.117 -0.159 0.000 1.284 151 I CA 0.262 61.419 61.300 -0.238 0.000 1.226 151 I CB -0.148 37.774 38.000 -0.130 0.000 1.045 151 I HN 0.138 nan 8.210 nan 0.000 0.420 152 G N 3.172 111.842 108.800 -0.216 0.000 2.351 152 G HA2 0.456 4.417 3.960 0.002 0.000 0.287 152 G HA3 0.456 4.417 3.960 0.002 0.000 0.287 152 G C -0.559 174.265 174.900 -0.127 0.000 1.159 152 G CA -0.221 44.767 45.100 -0.186 0.000 0.929 152 G HN 0.144 nan 8.290 nan 0.000 0.435 153 K N 1.418 121.768 120.400 -0.084 0.000 2.522 153 K HA 0.310 4.631 4.320 0.002 0.000 0.275 153 K C -0.593 175.980 176.600 -0.045 0.000 1.006 153 K CA -1.217 55.035 56.287 -0.058 0.000 0.890 153 K CB 1.582 34.061 32.500 -0.035 0.000 1.475 153 K HN 0.492 nan 8.250 nan 0.000 0.441 154 Q N 0.069 119.848 119.800 -0.036 0.000 2.349 154 Q HA 0.299 4.640 4.340 0.002 0.000 0.287 154 Q C 0.788 176.778 176.000 -0.018 0.000 1.044 154 Q CA 2.252 58.039 55.803 -0.027 0.000 0.918 154 Q CB -0.012 28.712 28.738 -0.023 0.000 1.242 154 Q HN 0.823 nan 8.270 nan 0.000 0.405 155 G N 1.821 110.613 108.800 -0.013 0.000 2.141 155 G HA2 -0.186 3.775 3.960 0.002 0.000 0.242 155 G HA3 -0.186 3.775 3.960 0.002 0.000 0.242 155 G C -0.475 174.424 174.900 -0.002 0.000 0.982 155 G CA 0.027 45.124 45.100 -0.006 0.000 0.662 155 G HN 0.609 nan 8.290 nan 0.000 0.527 156 V N 0.793 120.704 119.914 -0.005 0.000 2.555 156 V HA 0.768 4.889 4.120 0.002 0.000 0.302 156 V C 0.210 176.309 176.094 0.008 0.000 1.038 156 V CA -0.186 62.116 62.300 0.003 0.000 0.887 156 V CB 2.016 33.835 31.823 -0.006 0.000 0.991 156 V HN 0.285 nan 8.190 nan 0.000 0.434 157 T N 5.832 120.401 114.554 0.024 0.000 2.841 157 T HA 0.723 5.074 4.350 0.002 0.000 0.283 157 T C -0.511 174.224 174.700 0.059 0.000 1.000 157 T CA -0.219 61.901 62.100 0.034 0.000 0.977 157 T CB 1.352 70.237 68.868 0.030 0.000 0.979 157 T HN 0.380 nan 8.240 nan 0.000 0.446 158 I N 2.085 122.703 120.570 0.080 0.000 2.569 158 I HA 0.717 4.888 4.170 0.002 0.000 0.296 158 I C -0.126 176.059 176.117 0.114 0.000 1.028 158 I CA -1.029 60.347 61.300 0.127 0.000 1.082 158 I CB 1.857 39.980 38.000 0.205 0.000 1.264 158 I HN 0.698 nan 8.210 nan 0.000 0.429 159 A N 3.290 126.173 122.820 0.105 0.000 2.350 159 A HA 0.833 5.153 4.320 0.002 0.000 0.324 159 A C -0.286 177.336 177.584 0.064 0.000 1.118 159 A CA -0.522 51.557 52.037 0.069 0.000 0.783 159 A CB 1.320 20.344 19.000 0.040 0.000 1.236 159 A HN 0.693 nan 8.150 nan 0.000 0.457 160 T N -0.442 114.123 114.554 0.018 0.000 2.895 160 T HA 0.660 5.011 4.350 0.002 0.000 0.283 160 T C -0.710 173.924 174.700 -0.109 0.000 1.014 160 T CA -0.608 61.480 62.100 -0.021 0.000 1.037 160 T CB 1.232 70.089 68.868 -0.018 0.000 1.006 160 T HN 1.013 nan 8.240 nan 0.000 0.468 161 L N 1.755 122.911 121.223 -0.112 0.000 2.385 161 L HA 0.901 5.242 4.340 0.002 0.000 0.273 161 L C -0.744 176.121 176.870 -0.008 0.000 0.990 161 L CA -0.557 54.239 54.840 -0.073 0.000 0.821 161 L CB 1.252 43.292 42.059 -0.032 0.000 1.279 161 L HN 1.225 nan 8.230 nan 0.000 0.412 162 A N 3.771 126.622 122.820 0.051 0.000 2.594 162 A HA 0.719 5.040 4.320 0.002 0.000 0.291 162 A C -1.366 176.350 177.584 0.220 0.000 1.105 162 A CA -0.726 51.408 52.037 0.162 0.000 0.694 162 A CB 1.257 20.341 19.000 0.140 0.000 1.291 162 A HN 0.682 nan 8.150 nan 0.000 0.410 163 Q N 0.499 120.326 119.800 0.045 0.000 2.327 163 Q HA 0.256 4.597 4.340 0.002 0.000 0.254 163 Q C -0.886 175.277 176.000 0.272 0.000 0.952 163 Q CA -0.261 55.502 55.803 -0.066 0.000 0.884 163 Q CB 0.982 29.448 28.738 -0.453 0.000 1.224 163 Q HN 0.583 nan 8.270 nan 0.000 0.422 164 D N 2.574 123.088 120.400 0.190 0.000 2.608 164 D HA 0.083 4.724 4.640 0.002 0.000 0.224 164 D C -1.482 174.947 176.300 0.215 0.000 1.123 164 D CA 0.150 54.265 54.000 0.192 0.000 1.030 164 D CB -0.396 40.481 40.800 0.128 0.000 1.093 164 D HN 0.373 nan 8.370 nan 0.000 0.497 165 Y N -1.135 119.159 120.300 -0.009 0.000 2.725 165 Y HA 0.563 5.114 4.550 0.001 0.000 0.333 165 Y C 0.651 176.561 175.900 0.018 0.000 1.242 165 Y CA -1.282 56.816 58.100 -0.004 0.000 1.059 165 Y CB 0.404 38.865 38.460 0.001 0.000 1.306 165 Y HN -0.156 nan 8.280 nan 0.000 0.454 166 A N 1.373 124.093 122.820 -0.166 0.000 1.908 166 A HA -0.158 4.163 4.320 0.002 0.000 0.218 166 A C 1.835 179.236 177.584 -0.304 0.000 1.181 166 A CA 2.100 54.018 52.037 -0.199 0.000 0.627 166 A CB -1.210 17.724 19.000 -0.109 0.000 0.818 166 A HN 0.923 nan 8.150 nan 0.000 0.445 167 F N 1.148 120.624 119.950 -0.791 0.000 2.091 167 F HA -0.121 4.407 4.527 0.001 0.000 0.299 167 F C 2.288 177.910 175.800 -0.298 0.000 1.103 167 F CA 1.799 59.453 58.000 -0.578 0.000 1.228 167 F CB -0.766 37.787 39.000 -0.745 0.000 0.984 167 F HN 0.191 nan 8.300 nan 0.000 0.477 168 G N 0.091 108.712 108.800 -0.298 0.000 2.404 168 G HA2 -0.195 3.766 3.960 0.002 0.000 0.215 168 G HA3 -0.195 3.766 3.960 0.002 0.000 0.215 168 G C 1.828 176.748 174.900 0.033 0.000 1.174 168 G CA 0.612 45.692 45.100 -0.033 0.000 0.780 168 G HN 0.309 nan 8.290 nan 0.000 0.537 169 R N 0.373 120.870 120.500 -0.004 0.000 2.081 169 R HA -0.046 4.294 4.340 0.002 0.000 0.235 169 R C 2.134 178.417 176.300 -0.028 0.000 1.131 169 R CA 1.445 57.520 56.100 -0.042 0.000 0.960 169 R CB -0.287 29.883 30.300 -0.216 0.000 0.856 169 R HN 0.246 nan 8.270 nan 0.000 0.436 170 D N -0.357 119.988 120.400 -0.091 0.000 2.183 170 D HA -0.060 4.581 4.640 0.002 0.000 0.203 170 D C 1.871 178.134 176.300 -0.061 0.000 0.969 170 D CA 1.264 55.222 54.000 -0.071 0.000 0.842 170 D CB -0.439 40.312 40.800 -0.082 0.000 0.957 170 D HN 0.344 nan 8.370 nan 0.000 0.484 171 G N 0.707 109.418 108.800 -0.147 0.000 2.404 171 G HA2 -0.191 3.770 3.960 0.002 0.000 0.215 171 G HA3 -0.191 3.770 3.960 0.002 0.000 0.215 171 G C 1.818 176.784 174.900 0.110 0.000 1.174 171 G CA 0.617 45.660 45.100 -0.095 0.000 0.780 171 G HN 0.231 nan 8.290 nan 0.000 0.537 172 V N 1.580 121.586 119.914 0.152 0.000 2.427 172 V HA -0.096 4.025 4.120 0.002 0.000 0.248 172 V C 3.305 179.531 176.094 0.220 0.000 1.051 172 V CA 1.822 64.269 62.300 0.244 0.000 1.048 172 V CB -0.744 31.249 31.823 0.283 0.000 0.666 172 V HN 0.476 nan 8.190 nan 0.000 0.456 173 A N 0.232 123.138 122.820 0.142 0.000 1.883 173 A HA -0.171 4.150 4.320 0.002 0.000 0.217 173 A C 2.443 180.072 177.584 0.075 0.000 1.186 173 A CA 2.261 54.355 52.037 0.095 0.000 0.624 173 A CB -0.807 18.218 19.000 0.042 0.000 0.822 173 A HN 0.569 nan 8.150 nan 0.000 0.444 174 A N -1.305 121.555 122.820 0.066 0.000 1.902 174 A HA -0.027 4.294 4.320 0.002 0.000 0.217 174 A C 2.072 179.674 177.584 0.030 0.000 1.181 174 A CA 1.566 53.624 52.037 0.036 0.000 0.623 174 A CB -0.744 18.274 19.000 0.029 0.000 0.818 174 A HN 0.702 nan 8.150 nan 0.000 0.443 175 F N 0.826 120.712 119.950 -0.107 0.000 2.095 175 F HA -0.208 4.320 4.527 0.001 0.000 0.298 175 F C 2.253 177.951 175.800 -0.170 0.000 1.104 175 F CA 2.422 60.287 58.000 -0.225 0.000 1.232 175 F CB -0.136 38.644 39.000 -0.366 0.000 0.987 175 F HN 0.228 nan 8.300 nan 0.000 0.475 176 K N 0.380 120.852 120.400 0.120 0.000 2.057 176 K HA -0.277 4.044 4.320 0.002 0.000 0.207 176 K C 2.213 178.770 176.600 -0.072 0.000 1.049 176 K CA 1.863 58.175 56.287 0.041 0.000 0.931 176 K CB -0.415 32.159 32.500 0.124 0.000 0.714 176 K HN 0.530 nan 8.250 nan 0.000 0.440 177 E N -0.020 120.147 120.200 -0.056 0.000 2.051 177 E HA -0.197 4.154 4.350 0.002 0.000 0.192 177 E C 1.785 178.309 176.600 -0.127 0.000 0.991 177 E CA 1.226 57.583 56.400 -0.073 0.000 0.799 177 E CB -0.200 29.471 29.700 -0.048 0.000 0.748 177 E HN 0.421 nan 8.360 nan 0.000 0.449 178 A N 0.835 123.547 122.820 -0.180 0.000 1.933 178 A HA -0.141 4.180 4.320 0.002 0.000 0.218 178 A C 2.154 179.565 177.584 -0.288 0.000 1.175 178 A CA 1.199 53.100 52.037 -0.227 0.000 0.628 178 A CB -0.644 18.199 19.000 -0.261 0.000 0.814 178 A HN 0.399 nan 8.150 nan 0.000 0.444 179 L N -0.380 120.605 121.223 -0.397 0.000 2.131 179 L HA -0.064 4.277 4.340 0.002 0.000 0.210 179 L C 2.667 179.400 176.870 -0.228 0.000 1.092 179 L CA 1.712 56.308 54.840 -0.408 0.000 0.759 179 L CB -0.450 41.293 42.059 -0.526 0.000 0.903 179 L HN 0.356 nan 8.230 nan 0.000 0.435 180 A N -0.964 121.756 122.820 -0.167 0.000 2.024 180 A HA -0.189 4.132 4.320 0.002 0.000 0.220 180 A C 2.185 179.711 177.584 -0.097 0.000 1.164 180 A CA 1.825 53.798 52.037 -0.106 0.000 0.643 180 A CB -0.470 18.484 19.000 -0.076 0.000 0.806 180 A HN 0.401 nan 8.150 nan 0.000 0.451 181 K N -0.489 119.844 120.400 -0.112 0.000 2.404 181 K HA 0.066 4.387 4.320 0.002 0.000 0.194 181 K C 1.690 178.231 176.600 -0.098 0.000 1.023 181 K CA 0.975 57.206 56.287 -0.093 0.000 1.094 181 K CB -0.894 31.552 32.500 -0.090 0.000 0.841 181 K HN 0.901 nan 8.250 nan 0.000 0.523 182 T N -3.132 111.349 114.554 -0.122 0.000 3.057 182 T HA 0.292 4.643 4.350 0.002 0.000 0.254 182 T C 1.847 176.493 174.700 -0.091 0.000 1.094 182 T CA 0.860 62.889 62.100 -0.120 0.000 1.088 182 T CB 0.191 68.959 68.868 -0.167 0.000 0.934 182 T HN 0.551 nan 8.240 nan 0.000 0.497 183 G N 1.273 110.025 108.800 -0.079 0.000 2.213 183 G HA2 -0.050 3.911 3.960 0.002 0.000 0.236 183 G HA3 -0.050 3.911 3.960 0.002 0.000 0.236 183 G C 0.365 175.232 174.900 -0.056 0.000 0.991 183 G CA -0.085 44.980 45.100 -0.059 0.000 0.629 183 G HN 1.173 nan 8.290 nan 0.000 0.517 184 A N 0.108 122.884 122.820 -0.074 0.000 2.351 184 A HA 0.720 5.041 4.320 0.002 0.000 0.257 184 A C 0.521 178.076 177.584 -0.048 0.000 1.087 184 A CA 1.129 53.129 52.037 -0.061 0.000 0.798 184 A CB 0.546 19.494 19.000 -0.086 0.000 1.033 184 A HN 0.722 nan 8.150 nan 0.000 0.488 185 T N 1.546 116.088 114.554 -0.020 0.000 2.824 185 T HA 0.458 4.809 4.350 0.002 0.000 0.280 185 T C -0.591 174.121 174.700 0.019 0.000 0.995 185 T CA -0.202 61.895 62.100 -0.004 0.000 1.009 185 T CB 1.013 69.883 68.868 0.003 0.000 0.955 185 T HN 0.525 nan 8.240 nan 0.000 0.452 186 L N 3.480 124.721 121.223 0.030 0.000 2.255 186 L HA 0.648 4.989 4.340 0.002 0.000 0.289 186 L C 0.953 177.855 176.870 0.053 0.000 1.046 186 L CA -0.144 54.735 54.840 0.066 0.000 0.816 186 L CB 0.275 42.386 42.059 0.086 0.000 1.197 186 L HN 0.770 nan 8.230 nan 0.000 0.427 187 A N 3.209 126.060 122.820 0.052 0.000 1.935 187 A HA 0.237 4.558 4.320 0.002 0.000 0.214 187 A C 0.966 178.572 177.584 0.036 0.000 1.178 187 A CA 1.248 53.308 52.037 0.038 0.000 0.640 187 A CB -0.073 18.947 19.000 0.034 0.000 0.825 187 A HN 0.663 nan 8.150 nan 0.000 0.447 188 T N -0.942 113.636 114.554 0.039 0.000 2.830 188 T HA 0.456 4.807 4.350 0.002 0.000 0.322 188 T C -2.319 172.388 174.700 0.011 0.000 1.501 188 T CA -0.629 61.487 62.100 0.027 0.000 1.036 188 T CB 1.304 70.179 68.868 0.011 0.000 1.379 188 T HN 0.307 nan 8.240 nan 0.000 0.493 189 E N 2.127 122.322 120.200 -0.009 0.000 2.218 189 E HA 0.442 4.793 4.350 0.002 0.000 0.263 189 E C -1.011 175.458 176.600 -0.219 0.000 0.879 189 E CA -0.920 55.405 56.400 -0.124 0.000 0.762 189 E CB 1.632 31.317 29.700 -0.025 0.000 1.166 189 E HN 0.361 nan 8.360 nan 0.000 0.415 190 E N 2.276 122.273 120.200 -0.339 0.000 2.171 190 E HA 0.308 4.659 4.350 0.002 0.000 0.271 190 E C -1.203 175.120 176.600 -0.461 0.000 0.916 190 E CA -0.622 55.629 56.400 -0.249 0.000 0.774 190 E CB 1.513 31.154 29.700 -0.099 0.000 1.128 190 E HN 0.427 nan 8.360 nan 0.000 0.403 191 Y N 0.618 120.967 120.300 0.081 0.000 2.331 191 Y HA 0.331 4.882 4.550 0.002 0.000 0.334 191 Y C 0.263 176.213 175.900 0.083 0.000 0.960 191 Y CA -0.951 57.202 58.100 0.089 0.000 1.130 191 Y CB 1.643 40.144 38.460 0.068 0.000 1.164 191 Y HN 0.216 nan 8.280 nan 0.000 0.458 192 V N 0.744 120.795 119.914 0.228 0.000 3.046 192 V HA 0.787 4.908 4.120 0.002 0.000 0.316 192 V C -2.936 173.221 176.094 0.105 0.000 1.104 192 V CA -3.534 58.859 62.300 0.156 0.000 1.006 192 V CB 2.107 34.032 31.823 0.171 0.000 1.058 192 V HN 0.401 nan 8.190 nan 0.000 0.440 193 P HA 0.116 nan 4.420 nan 0.000 0.265 193 P C 1.236 178.505 177.300 -0.051 0.000 1.187 193 P CA 0.785 63.882 63.100 -0.005 0.000 0.766 193 P CB 0.489 32.181 31.700 -0.014 0.000 0.820 194 T N -1.386 113.070 114.554 -0.164 0.000 2.778 194 T HA -0.192 4.159 4.350 0.002 0.000 0.269 194 T C 1.279 175.880 174.700 -0.166 0.000 1.050 194 T CA 2.017 63.914 62.100 -0.339 0.000 1.137 194 T CB -1.419 67.149 68.868 -0.499 0.000 0.860 194 T HN 0.515 nan 8.240 nan 0.000 0.468 195 T N -0.692 113.824 114.554 -0.064 0.000 3.219 195 T HA 0.177 4.528 4.350 0.002 0.000 0.249 195 T C 0.586 175.315 174.700 0.048 0.000 1.099 195 T CA -0.336 61.767 62.100 0.005 0.000 0.988 195 T CB -0.718 68.136 68.868 -0.023 0.000 0.999 195 T HN 0.284 nan 8.240 nan 0.000 0.550 196 T N 3.259 117.863 114.554 0.083 0.000 2.888 196 T HA 0.283 4.634 4.350 0.002 0.000 0.301 196 T C 1.433 176.063 174.700 -0.115 0.000 1.001 196 T CA 0.591 62.644 62.100 -0.079 0.000 1.147 196 T CB 1.028 69.799 68.868 -0.163 0.000 0.931 196 T HN 0.611 nan 8.240 nan 0.000 0.541 197 T N -1.447 112.964 114.554 -0.239 0.000 2.986 197 T HA 0.176 4.527 4.350 0.002 0.000 0.264 197 T C 0.090 174.676 174.700 -0.190 0.000 0.964 197 T CA -0.375 61.661 62.100 -0.106 0.000 0.895 197 T CB 0.425 69.299 68.868 0.011 0.000 1.163 197 T HN 0.466 nan 8.240 nan 0.000 0.517 198 D N 0.452 120.632 120.400 -0.366 0.000 2.414 198 D HA 0.355 4.996 4.640 0.002 0.000 0.232 198 D C -0.807 175.235 176.300 -0.429 0.000 1.070 198 D CA -0.949 52.910 54.000 -0.235 0.000 0.839 198 D CB 0.843 41.562 40.800 -0.133 0.000 1.079 198 D HN 0.177 nan 8.370 nan 0.000 0.521 199 F N 1.700 121.603 119.950 -0.078 0.000 2.641 199 F HA 0.095 4.623 4.527 0.002 0.000 0.302 199 F C 2.235 177.965 175.800 -0.117 0.000 1.098 199 F CA -0.207 57.726 58.000 -0.111 0.000 1.318 199 F CB 0.457 39.357 39.000 -0.168 0.000 1.035 199 F HN 0.263 nan 8.300 nan 0.000 0.551 200 T N 0.194 114.760 114.554 0.019 0.000 2.652 200 T HA -0.257 4.094 4.350 0.002 0.000 0.267 200 T C 2.415 177.090 174.700 -0.043 0.000 1.039 200 T CA 1.725 63.823 62.100 -0.003 0.000 1.153 200 T CB -0.375 68.494 68.868 0.002 0.000 0.863 200 T HN 0.346 nan 8.240 nan 0.000 0.428 201 A N 0.642 123.433 122.820 -0.049 0.000 1.855 201 A HA -0.002 4.319 4.320 0.002 0.000 0.215 201 A C 2.580 180.120 177.584 -0.073 0.000 1.191 201 A CA 1.438 53.443 52.037 -0.052 0.000 0.613 201 A CB -1.179 17.794 19.000 -0.044 0.000 0.829 201 A HN 0.325 nan 8.150 nan 0.000 0.442 202 V N 0.225 120.101 119.914 -0.063 0.000 2.407 202 V HA -0.112 4.009 4.120 0.002 0.000 0.248 202 V C 2.429 178.431 176.094 -0.153 0.000 1.055 202 V CA 2.448 64.713 62.300 -0.059 0.000 1.049 202 V CB -0.956 30.875 31.823 0.015 0.000 0.662 202 V HN 0.562 nan 8.190 nan 0.000 0.455 203 G N -1.198 107.474 108.800 -0.214 0.000 2.446 203 G HA2 -0.375 3.586 3.960 0.002 0.000 0.217 203 G HA3 -0.375 3.586 3.960 0.002 0.000 0.217 203 G C 1.466 175.856 174.900 -0.849 0.000 1.168 203 G CA 1.084 45.849 45.100 -0.558 0.000 0.771 203 G HN 0.537 nan 8.290 nan 0.000 0.551 204 Q N 0.337 119.878 119.800 -0.433 0.000 2.124 204 Q HA 0.011 4.351 4.340 0.002 0.000 0.202 204 Q C 2.686 178.582 176.000 -0.173 0.000 0.977 204 Q CA 1.266 56.927 55.803 -0.237 0.000 0.850 204 Q CB -0.212 28.495 28.738 -0.052 0.000 0.901 204 Q HN 0.498 nan 8.270 nan 0.000 0.429 205 R N -0.541 119.868 120.500 -0.152 0.000 2.081 205 R HA -0.101 4.239 4.340 0.002 0.000 0.235 205 R C 2.353 178.593 176.300 -0.099 0.000 1.131 205 R CA 1.461 57.505 56.100 -0.094 0.000 0.960 205 R CB -0.479 29.781 30.300 -0.065 0.000 0.856 205 R HN 0.296 nan 8.270 nan 0.000 0.436 206 L N -0.257 120.870 121.223 -0.159 0.000 2.017 206 L HA -0.177 4.164 4.340 0.002 0.000 0.208 206 L C 2.287 179.164 176.870 0.011 0.000 1.073 206 L CA 1.166 55.947 54.840 -0.097 0.000 0.745 206 L CB -0.453 41.521 42.059 -0.141 0.000 0.894 206 L HN 0.061 nan 8.230 nan 0.000 0.432 207 F N 0.398 120.263 119.950 -0.141 0.000 2.134 207 F HA -0.207 4.321 4.527 0.002 0.000 0.299 207 F C 2.412 177.990 175.800 -0.370 0.000 1.097 207 F CA 0.890 58.705 58.000 -0.309 0.000 1.264 207 F CB -1.112 37.606 39.000 -0.470 0.000 1.001 207 F HN 0.145 nan 8.300 nan 0.000 0.479 208 D N 0.023 120.377 120.400 -0.076 0.000 2.178 208 D HA -0.097 4.544 4.640 0.002 0.000 0.201 208 D C 2.303 178.571 176.300 -0.053 0.000 0.980 208 D CA 1.300 55.245 54.000 -0.092 0.000 0.842 208 D CB -0.505 40.264 40.800 -0.052 0.000 0.948 208 D HN 0.215 nan 8.370 nan 0.000 0.472 209 A N -0.201 122.601 122.820 -0.030 0.000 2.067 209 A HA -0.017 4.303 4.320 0.002 0.000 0.219 209 A C 2.112 179.695 177.584 -0.002 0.000 1.158 209 A CA 0.786 52.817 52.037 -0.011 0.000 0.661 209 A CB -0.221 18.777 19.000 -0.003 0.000 0.801 209 A HN 0.237 nan 8.150 nan 0.000 0.452 210 L N -1.288 119.932 121.223 -0.006 0.000 2.609 210 L HA 0.043 4.384 4.340 0.002 0.000 0.230 210 L C 2.265 179.130 176.870 -0.009 0.000 1.064 210 L CA 0.728 55.572 54.840 0.007 0.000 0.873 210 L CB -0.100 41.981 42.059 0.037 0.000 1.139 210 L HN 0.452 nan 8.230 nan 0.000 0.490 211 K N -0.420 119.944 120.400 -0.059 0.000 2.211 211 K HA -0.156 4.165 4.320 0.002 0.000 0.204 211 K C 0.466 177.079 176.600 0.022 0.000 1.047 211 K CA 1.584 57.849 56.287 -0.037 0.000 0.935 211 K CB -0.117 32.292 32.500 -0.151 0.000 0.728 211 K HN 0.170 nan 8.250 nan 0.000 0.452 212 D N 0.662 121.068 120.400 0.010 0.000 2.340 212 D HA 0.073 4.714 4.640 0.002 0.000 0.217 212 D C -0.229 176.082 176.300 0.017 0.000 1.081 212 D CA 0.214 54.226 54.000 0.020 0.000 0.842 212 D CB 0.359 41.168 40.800 0.015 0.000 0.934 212 D HN 0.098 nan 8.370 nan 0.000 0.511 213 K N 2.220 122.631 120.400 0.017 0.000 2.237 213 K HA 0.267 4.588 4.320 0.002 0.000 0.270 213 K C -1.964 174.646 176.600 0.017 0.000 1.015 213 K CA -1.470 54.826 56.287 0.016 0.000 0.949 213 K CB 0.711 33.222 32.500 0.018 0.000 0.976 213 K HN 0.048 nan 8.250 nan 0.000 0.472 214 P HA 0.209 nan 4.420 nan 0.000 0.277 214 P C 0.426 177.733 177.300 0.012 0.000 1.271 214 P CA -0.018 63.089 63.100 0.012 0.000 0.795 214 P CB 0.520 32.225 31.700 0.009 0.000 1.101 215 G N -0.215 108.591 108.800 0.010 0.000 2.562 215 G HA2 -0.219 3.742 3.960 0.002 0.000 0.250 215 G HA3 -0.219 3.742 3.960 0.002 0.000 0.250 215 G C -0.645 174.264 174.900 0.014 0.000 1.269 215 G CA 0.053 45.159 45.100 0.010 0.000 0.919 215 G HN 0.875 nan 8.290 nan 0.000 0.574 216 K N 0.479 120.888 120.400 0.015 0.000 2.143 216 K HA 0.609 4.930 4.320 0.002 0.000 0.272 216 K C -0.555 176.062 176.600 0.028 0.000 1.001 216 K CA -0.465 55.834 56.287 0.020 0.000 0.915 216 K CB 0.552 33.063 32.500 0.019 0.000 1.047 216 K HN 0.444 nan 8.250 nan 0.000 0.458 217 K N 3.903 124.323 120.400 0.035 0.000 2.397 217 K HA 0.493 4.814 4.320 0.002 0.000 0.253 217 K C -1.036 175.600 176.600 0.060 0.000 0.932 217 K CA -0.307 56.008 56.287 0.046 0.000 0.795 217 K CB 1.697 34.224 32.500 0.044 0.000 1.159 217 K HN 0.439 nan 8.250 nan 0.000 0.424 218 I N 3.695 124.312 120.570 0.079 0.000 2.569 218 I HA 0.408 4.579 4.170 0.002 0.000 0.290 218 I C -0.727 175.464 176.117 0.123 0.000 1.088 218 I CA -0.850 60.511 61.300 0.101 0.000 1.047 218 I CB 1.855 39.925 38.000 0.117 0.000 1.237 218 I HN 0.414 nan 8.210 nan 0.000 0.421 219 I N 4.523 125.163 120.570 0.117 0.000 2.304 219 I HA 0.183 4.354 4.170 0.002 0.000 0.291 219 I C -0.973 175.212 176.117 0.114 0.000 1.018 219 I CA -0.210 61.150 61.300 0.099 0.000 1.260 219 I CB 0.901 38.942 38.000 0.069 0.000 1.390 219 I HN 0.554 nan 8.210 nan 0.000 0.475 220 W N 7.899 129.147 121.300 -0.086 0.000 2.391 220 W HA 0.597 5.258 4.660 0.001 0.000 0.311 220 W C -1.240 175.169 176.519 -0.183 0.000 1.087 220 W CA -0.497 56.756 57.345 -0.154 0.000 1.209 220 W CB 1.084 30.372 29.460 -0.286 0.000 1.273 220 W HN 0.093 nan 8.180 nan 0.000 0.482 221 V N 8.747 128.165 119.914 -0.826 0.000 2.483 221 V HA 0.445 4.566 4.120 0.002 0.000 0.295 221 V C -0.337 175.116 176.094 -1.069 0.000 1.035 221 V CA -1.138 60.750 62.300 -0.686 0.000 0.896 221 V CB 1.497 33.070 31.823 -0.416 0.000 0.986 221 V HN 0.527 nan 8.190 nan 0.000 0.447 222 I N 4.412 124.600 120.570 -0.635 0.000 2.436 222 I HA 0.596 4.766 4.170 0.002 0.000 0.289 222 I C -1.663 174.556 176.117 0.171 0.000 1.010 222 I CA -0.261 60.812 61.300 -0.379 0.000 1.098 222 I CB 1.382 39.145 38.000 -0.395 0.000 1.266 222 I HN 0.726 nan 8.210 nan 0.000 0.434 223 W N 7.355 128.696 121.300 0.068 0.000 3.425 223 W HA 0.683 5.343 4.660 0.002 0.000 0.318 223 W C -1.763 174.899 176.519 0.238 0.000 1.201 223 W CA -0.695 56.748 57.345 0.164 0.000 1.212 223 W CB 2.292 31.768 29.460 0.026 0.000 1.355 223 W HN 0.630 nan 8.180 nan 0.000 0.515 224 A N 3.130 125.998 122.820 0.081 0.000 2.355 224 A HA 0.883 5.204 4.320 0.002 0.000 0.317 224 A C 0.208 177.805 177.584 0.023 0.000 1.094 224 A CA 0.359 52.414 52.037 0.029 0.000 0.764 224 A CB 1.192 20.054 19.000 -0.230 0.000 1.230 224 A HN 1.704 nan 8.150 nan 0.000 0.448 225 G N 0.477 109.348 108.800 0.118 0.000 2.660 225 G HA2 0.373 4.334 3.960 0.002 0.000 0.215 225 G HA3 0.373 4.334 3.960 0.002 0.000 0.215 225 G C 0.521 175.580 174.900 0.266 0.000 1.345 225 G CA -0.058 45.122 45.100 0.133 0.000 0.877 225 G HN 2.017 nan 8.290 nan 0.000 0.549 226 G N -2.073 106.862 108.800 0.225 0.000 2.588 226 G HA2 0.672 4.633 3.960 0.002 0.000 0.278 226 G HA3 0.672 4.633 3.960 0.002 0.000 0.278 226 G C 1.393 176.521 174.900 0.380 0.000 1.307 226 G CA 1.407 46.649 45.100 0.235 0.000 1.016 226 G HN 2.576 nan 8.290 nan 0.000 0.503 227 G N -1.514 107.429 108.800 0.237 0.000 2.428 227 G HA2 -0.184 3.777 3.960 0.002 0.000 0.199 227 G HA3 -0.184 3.777 3.960 0.002 0.000 0.199 227 G C 0.296 175.197 174.900 0.001 0.000 1.005 227 G CA 0.576 45.818 45.100 0.236 0.000 0.671 227 G HN 1.130 nan 8.290 nan 0.000 0.485 228 D N 0.318 120.624 120.400 -0.157 0.000 2.689 228 D HA -0.142 4.499 4.640 0.002 0.000 0.237 228 D C -0.678 175.289 176.300 -0.554 0.000 1.148 228 D CA 1.184 55.027 54.000 -0.262 0.000 0.656 228 D CB -0.777 39.958 40.800 -0.108 0.000 1.050 228 D HN 0.489 nan 8.370 nan 0.000 0.426 229 P HA -0.165 nan 4.420 nan 0.000 0.218 229 P C 1.977 178.773 177.300 -0.840 0.000 1.148 229 P CA 0.356 62.535 63.100 -1.534 0.000 0.822 229 P CB 0.324 30.931 31.700 -1.821 0.000 0.784 230 L N -0.314 120.567 121.223 -0.570 0.000 2.056 230 L HA -0.085 4.255 4.340 0.002 0.000 0.207 230 L C 2.468 179.172 176.870 -0.277 0.000 1.078 230 L CA 2.116 56.727 54.840 -0.382 0.000 0.749 230 L CB -2.172 39.672 42.059 -0.358 0.000 0.901 230 L HN 0.058 nan 8.230 nan 0.000 0.433 231 T N -0.281 114.126 114.554 -0.244 0.000 2.708 231 T HA -0.186 4.165 4.350 0.002 0.000 0.266 231 T C 1.954 176.574 174.700 -0.134 0.000 1.037 231 T CA 1.252 63.263 62.100 -0.149 0.000 1.146 231 T CB -0.036 68.769 68.868 -0.105 0.000 0.865 231 T HN 0.285 nan 8.240 nan 0.000 0.435 232 K N 0.671 120.955 120.400 -0.193 0.000 2.097 232 K HA 0.086 4.407 4.320 0.002 0.000 0.205 232 K C 2.227 178.766 176.600 -0.101 0.000 1.050 232 K CA 0.853 57.064 56.287 -0.126 0.000 0.938 232 K CB -0.271 32.172 32.500 -0.095 0.000 0.718 232 K HN 0.277 nan 8.250 nan 0.000 0.442 233 L N 0.595 121.704 121.223 -0.191 0.000 2.072 233 L HA -0.180 4.161 4.340 0.002 0.000 0.205 233 L C 2.676 179.580 176.870 0.056 0.000 1.079 233 L CA 0.956 55.760 54.840 -0.060 0.000 0.752 233 L CB -0.294 41.692 42.059 -0.123 0.000 0.906 233 L HN 0.144 nan 8.230 nan 0.000 0.436 234 Q N 0.410 120.198 119.800 -0.020 0.000 2.135 234 Q HA -0.133 4.208 4.340 0.002 0.000 0.204 234 Q C 0.564 176.573 176.000 0.016 0.000 0.981 234 Q CA 1.235 57.037 55.803 -0.003 0.000 0.856 234 Q CB -0.170 28.543 28.738 -0.041 0.000 0.902 234 Q HN 0.375 nan 8.270 nan 0.000 0.425 238 P HA -0.171 nan 4.420 nan 0.000 0.220 238 P C 1.417 178.585 177.300 -0.220 0.000 1.148 238 P CA 0.686 63.563 63.100 -0.371 0.000 0.803 238 P CB 0.303 31.929 31.700 -0.123 0.000 0.782 239 K N 1.266 121.580 120.400 -0.144 0.000 2.211 239 K HA -0.154 4.167 4.320 0.002 0.000 0.204 239 K C 2.340 178.849 176.600 -0.151 0.000 1.047 239 K CA 1.404 57.626 56.287 -0.108 0.000 0.935 239 K CB -1.096 31.358 32.500 -0.076 0.000 0.728 239 K HN 0.333 nan 8.250 nan 0.000 0.452 240 R N -1.545 118.801 120.500 -0.256 0.000 2.193 240 R HA -0.099 4.242 4.340 0.002 0.000 0.229 240 R C 1.005 177.059 176.300 -0.410 0.000 1.110 240 R CA 1.834 57.724 56.100 -0.349 0.000 0.988 240 R CB -0.341 29.692 30.300 -0.446 0.000 0.871 240 R HN 0.496 nan 8.270 nan 0.000 0.458 241 Y N 0.212 120.393 120.300 -0.199 0.000 2.485 241 Y HA 0.357 4.908 4.550 0.002 0.000 0.260 241 Y C 1.241 177.076 175.900 -0.109 0.000 1.173 241 Y CA -0.030 57.975 58.100 -0.160 0.000 1.252 241 Y CB 0.773 39.094 38.460 -0.233 0.000 1.123 241 Y HN 0.344 nan 8.280 nan 0.000 0.524 242 G N 1.353 110.161 108.800 0.014 0.000 2.246 242 G HA2 -0.301 3.660 3.960 0.002 0.000 0.273 242 G HA3 -0.301 3.660 3.960 0.002 0.000 0.273 242 G C -0.130 174.781 174.900 0.019 0.000 1.055 242 G CA 0.187 45.292 45.100 0.009 0.000 0.851 242 G HN 0.360 nan 8.290 nan 0.000 0.500 243 I N -0.055 120.520 120.570 0.007 0.000 2.412 243 I HA 0.444 4.615 4.170 0.002 0.000 0.296 243 I C 0.356 176.482 176.117 0.015 0.000 0.987 243 I CA -0.772 60.540 61.300 0.020 0.000 1.180 243 I CB 1.560 39.574 38.000 0.023 0.000 1.340 243 I HN 0.130 nan 8.210 nan 0.000 0.455 244 E N 5.727 125.949 120.200 0.037 0.000 2.212 244 E HA 0.599 4.950 4.350 0.002 0.000 0.270 244 E C -1.138 175.494 176.600 0.053 0.000 0.956 244 E CA -0.825 55.597 56.400 0.037 0.000 0.825 244 E CB 2.351 32.075 29.700 0.040 0.000 1.167 244 E HN 0.389 nan 8.360 nan 0.000 0.400 245 L N 1.190 122.435 121.223 0.036 0.000 2.343 245 L HA 0.534 4.875 4.340 0.002 0.000 0.275 245 L C 0.043 176.933 176.870 0.033 0.000 1.056 245 L CA -0.569 54.283 54.840 0.021 0.000 0.804 245 L CB 1.661 43.703 42.059 -0.029 0.000 1.203 245 L HN 0.419 nan 8.230 nan 0.000 0.440 246 S N 0.545 116.270 115.700 0.042 0.000 2.546 246 S HA 0.739 5.210 4.470 0.002 0.000 0.274 246 S C -0.910 173.689 174.600 -0.002 0.000 1.121 246 S CA -0.310 57.959 58.200 0.115 0.000 0.887 246 S CB 2.105 65.474 63.200 0.281 0.000 1.094 246 S HN 0.730 nan 8.310 nan 0.000 0.474 247 T N 1.758 116.347 114.554 0.059 0.000 2.769 247 T HA 0.656 5.006 4.350 0.002 0.000 0.306 247 T C 0.210 175.124 174.700 0.357 0.000 1.400 247 T CA 0.079 62.134 62.100 -0.076 0.000 1.007 247 T CB 0.902 69.646 68.868 -0.207 0.000 1.392 247 T HN 1.027 nan 8.240 nan 0.000 0.500 248 G N 0.095 109.130 108.800 0.392 0.000 2.634 248 G HA2 0.511 4.472 3.960 0.002 0.000 0.255 248 G HA3 0.511 4.472 3.960 0.002 0.000 0.255 248 G C 0.642 175.944 174.900 0.670 0.000 1.205 248 G CA 0.056 45.513 45.100 0.594 0.000 0.884 248 G HN 0.911 nan 8.290 nan 0.000 0.549 249 G N -0.906 108.286 108.800 0.654 0.000 2.588 249 G HA2 0.438 4.399 3.960 0.002 0.000 0.278 249 G HA3 0.438 4.399 3.960 0.002 0.000 0.278 249 G C -0.170 174.886 174.900 0.261 0.000 1.307 249 G CA -0.312 44.969 45.100 0.303 0.000 1.016 249 G HN 0.733 nan 8.290 nan 0.000 0.503 250 N N -2.265 116.425 118.700 -0.016 0.000 3.261 250 N HA 0.163 4.904 4.740 0.002 0.000 0.248 250 N C -0.293 174.828 175.510 -0.649 0.000 1.498 250 N CA -0.600 52.281 53.050 -0.282 0.000 0.884 250 N CB 1.380 39.754 38.487 -0.188 0.000 1.428 250 N HN 0.602 nan 8.380 nan 0.000 0.517 251 I N -0.066 119.995 120.570 -0.847 0.000 3.060 251 I HA 0.138 4.309 4.170 0.002 0.000 0.285 251 I C 1.674 177.580 176.117 -0.351 0.000 1.190 251 I CA -0.515 60.366 61.300 -0.699 0.000 1.363 251 I CB 0.513 38.188 38.000 -0.542 0.000 1.396 251 I HN 0.511 nan 8.210 nan 0.000 0.607 252 L N 1.851 122.900 121.223 -0.289 0.000 2.012 252 L HA -0.092 4.249 4.340 0.002 0.000 0.210 252 L C -0.353 176.502 176.870 -0.025 0.000 1.073 252 L CA 1.623 56.305 54.840 -0.263 0.000 0.748 252 L CB -2.230 39.457 42.059 -0.620 0.000 0.891 252 L HN 0.595 nan 8.230 nan 0.000 0.431 253 P HA -0.162 nan 4.420 nan 0.000 0.216 253 P C 1.392 178.732 177.300 0.067 0.000 1.150 253 P CA 1.737 64.890 63.100 0.089 0.000 0.837 253 P CB -0.016 31.741 31.700 0.095 0.000 0.786 254 A N -0.760 122.060 122.820 -0.000 0.000 2.066 254 A HA -0.069 4.252 4.320 0.002 0.000 0.218 254 A C 2.049 179.607 177.584 -0.044 0.000 1.157 254 A CA 0.956 52.996 52.037 0.006 0.000 0.670 254 A CB -1.460 17.524 19.000 -0.027 0.000 0.804 254 A HN 0.141 nan 8.150 nan 0.000 0.453 255 L N -0.876 120.248 121.223 -0.165 0.000 2.478 255 L HA -0.070 4.271 4.340 0.002 0.000 0.223 255 L C 2.850 179.757 176.870 0.062 0.000 1.140 255 L CA 0.451 55.119 54.840 -0.286 0.000 0.842 255 L CB -0.461 41.450 42.059 -0.247 0.000 0.953 255 L HN 0.444 nan 8.230 nan 0.000 0.452 256 A N 0.722 123.625 122.820 0.138 0.000 1.908 256 A HA -0.241 4.079 4.320 0.002 0.000 0.218 256 A C 2.561 180.238 177.584 0.154 0.000 1.181 256 A CA 1.868 53.994 52.037 0.148 0.000 0.627 256 A CB -0.563 18.513 19.000 0.127 0.000 0.818 256 A HN 0.399 nan 8.150 nan 0.000 0.445 257 A N -1.699 121.236 122.820 0.193 0.000 2.019 257 A HA -0.053 4.268 4.320 0.002 0.000 0.219 257 A C 1.890 179.619 177.584 0.241 0.000 1.164 257 A CA 1.409 53.561 52.037 0.191 0.000 0.644 257 A CB -0.716 18.390 19.000 0.176 0.000 0.805 257 A HN 0.583 nan 8.150 nan 0.000 0.449 258 Y N 0.246 120.568 120.300 0.037 0.000 2.616 258 Y HA 0.004 4.555 4.550 0.002 0.000 0.296 258 Y C 1.939 177.861 175.900 0.037 0.000 1.154 258 Y CA 0.597 58.720 58.100 0.037 0.000 1.325 258 Y CB -0.394 38.090 38.460 0.040 0.000 1.007 258 Y HN 0.329 nan 8.280 nan 0.000 0.542 259 K N -0.120 120.387 120.400 0.179 0.000 2.360 259 K HA -0.098 4.223 4.320 0.002 0.000 0.201 259 K C 1.699 178.339 176.600 0.067 0.000 1.046 259 K CA 0.611 56.958 56.287 0.100 0.000 0.945 259 K CB 0.002 32.542 32.500 0.067 0.000 0.750 259 K HN 0.161 nan 8.250 nan 0.000 0.464 260 R N 0.489 121.025 120.500 0.060 0.000 2.313 260 R HA 0.088 4.429 4.340 0.002 0.000 0.199 260 R C 0.387 176.696 176.300 0.014 0.000 0.958 260 R CA 0.516 56.631 56.100 0.025 0.000 1.047 260 R CB 0.191 30.496 30.300 0.008 0.000 0.955 260 R HN 0.176 nan 8.270 nan 0.000 0.481 261 L N 2.180 123.422 121.223 0.032 0.000 2.960 261 L HA 0.287 4.628 4.340 0.002 0.000 0.274 261 L C -2.189 174.716 176.870 0.058 0.000 1.327 261 L CA -1.579 53.274 54.840 0.022 0.000 0.860 261 L CB 1.112 43.159 42.059 -0.021 0.000 1.239 261 L HN -0.234 nan 8.230 nan 0.000 0.551 262 P HA 0.139 nan 4.420 nan 0.000 0.262 262 P C 0.582 177.916 177.300 0.057 0.000 1.182 262 P CA 1.028 64.161 63.100 0.055 0.000 0.761 262 P CB 1.031 32.751 31.700 0.033 0.000 0.795 266 G N -0.141 108.166 108.800 -0.821 0.000 2.428 266 G HA2 0.691 4.652 3.960 0.002 0.000 0.305 266 G HA3 0.691 4.652 3.960 0.002 0.000 0.305 266 G C -1.827 172.730 174.900 -0.571 0.000 1.260 266 G CA -0.047 44.752 45.100 -0.502 0.000 0.853 266 G HN 0.606 nan 8.290 nan 0.000 0.480 267 A N -1.026 121.841 122.820 0.078 0.000 2.413 267 A HA 0.923 5.244 4.320 0.002 0.000 0.307 267 A C -0.407 177.556 177.584 0.633 0.000 1.087 267 A CA -0.083 52.142 52.037 0.313 0.000 0.750 267 A CB 2.048 21.142 19.000 0.158 0.000 1.296 267 A HN 1.397 nan 8.150 nan 0.000 0.423 268 T N -0.758 114.160 114.554 0.606 0.000 2.906 268 T HA 0.422 4.773 4.350 0.002 0.000 0.295 268 T C 0.368 175.279 174.700 0.352 0.000 1.061 268 T CA -0.189 62.216 62.100 0.507 0.000 1.000 268 T CB 0.963 70.094 68.868 0.438 0.000 1.103 268 T HN 0.725 nan 8.240 nan 0.000 0.486 269 Y N 3.458 123.786 120.300 0.047 0.000 2.242 269 Y HA 0.229 4.780 4.550 0.002 0.000 0.291 269 Y C -0.131 175.792 175.900 0.038 0.000 1.137 269 Y CA 0.988 58.989 58.100 -0.166 0.000 1.181 269 Y CB 0.140 38.224 38.460 -0.627 0.000 0.989 269 Y HN 0.655 nan 8.280 nan 0.000 0.527 270 Y N -0.787 119.355 120.300 -0.263 0.000 2.573 270 Y HA 0.382 4.933 4.550 0.001 0.000 0.328 270 Y C -2.274 173.681 175.900 0.092 0.000 1.170 270 Y CA -1.957 56.012 58.100 -0.217 0.000 1.078 270 Y CB 0.763 38.911 38.460 -0.520 0.000 1.341 270 Y HN -0.075 nan 8.280 nan 0.000 0.459 271 Y N 6.300 126.113 120.300 -0.811 0.000 2.442 271 Y HA 0.230 4.781 4.550 0.001 0.000 0.330 271 Y C -0.073 175.173 175.900 -1.090 0.000 1.100 271 Y CA -1.330 56.369 58.100 -0.669 0.000 1.034 271 Y CB 0.834 39.040 38.460 -0.423 0.000 1.285 271 Y HN 0.670 nan 8.280 nan 0.000 0.440 272 Y N 1.387 120.873 120.300 -1.357 0.000 2.193 272 Y HA -0.128 4.423 4.550 0.001 0.000 0.285 272 Y C 1.025 176.548 175.900 -0.630 0.000 1.166 272 Y CA 2.076 59.625 58.100 -0.918 0.000 1.181 272 Y CB -0.186 37.956 38.460 -0.530 0.000 0.976 272 Y HN 0.505 nan 8.280 nan 0.000 0.520 273 D N 0.290 119.875 120.400 -1.358 0.000 2.340 273 D HA 0.094 4.735 4.640 0.002 0.000 0.220 273 D C 1.822 177.882 176.300 -0.400 0.000 1.039 273 D CA 0.416 53.947 54.000 -0.782 0.000 0.866 273 D CB 0.037 40.386 40.800 -0.751 0.000 0.913 273 D HN 0.521 nan 8.370 nan 0.000 0.523 274 I N 0.772 121.077 120.570 -0.441 0.000 2.270 274 I HA -0.014 4.157 4.170 0.002 0.000 0.239 274 I C -1.389 174.487 176.117 -0.402 0.000 1.080 274 I CA 0.238 61.294 61.300 -0.407 0.000 1.383 274 I CB -0.909 36.772 38.000 -0.533 0.000 1.097 274 I HN -0.153 nan 8.210 nan 0.000 0.420 275 P HA 0.076 nan 4.420 nan 0.000 0.276 275 P C -1.014 176.197 177.300 -0.148 0.000 1.235 275 P CA 0.133 63.071 63.100 -0.271 0.000 0.772 275 P CB 0.459 32.036 31.700 -0.205 0.000 0.871 276 K N 3.718 124.069 120.400 -0.082 0.000 2.473 276 K HA 0.380 4.701 4.320 0.002 0.000 0.246 276 K C -0.343 176.245 176.600 -0.020 0.000 1.011 276 K CA -0.473 55.786 56.287 -0.046 0.000 0.984 276 K CB 0.502 32.980 32.500 -0.036 0.000 1.250 276 K HN 0.620 nan 8.250 nan 0.000 0.454 277 N N -0.175 118.515 118.700 -0.015 0.000 2.823 277 N HA 0.372 5.113 4.740 0.002 0.000 0.251 277 N C -2.719 172.800 175.510 0.016 0.000 1.392 277 N CA -1.321 51.728 53.050 -0.001 0.000 0.864 277 N CB 1.456 39.934 38.487 -0.014 0.000 1.481 277 N HN -0.173 nan 8.380 nan 0.000 0.508 278 P HA 0.012 nan 4.420 nan 0.000 0.218 278 P C 0.878 178.239 177.300 0.102 0.000 1.149 278 P CA 0.999 64.160 63.100 0.102 0.000 0.817 278 P CB 0.240 32.020 31.700 0.133 0.000 0.785 279 I N -0.886 119.662 120.570 -0.037 0.000 2.193 279 I HA -0.223 3.948 4.170 0.002 0.000 0.240 279 I C 2.203 178.201 176.117 -0.197 0.000 1.084 279 I CA 1.505 62.638 61.300 -0.279 0.000 1.365 279 I CB -0.740 37.006 38.000 -0.424 0.000 1.064 279 I HN -0.049 nan 8.210 nan 0.000 0.410 280 N N 0.977 119.583 118.700 -0.158 0.000 2.166 280 N HA -0.255 4.486 4.740 0.002 0.000 0.186 280 N C 1.704 177.210 175.510 -0.006 0.000 1.019 280 N CA 1.452 54.438 53.050 -0.106 0.000 0.856 280 N CB -0.048 38.400 38.487 -0.065 0.000 0.993 280 N HN 0.258 nan 8.380 nan 0.000 0.426 281 E N -0.616 119.609 120.200 0.041 0.000 2.058 281 E HA -0.206 4.145 4.350 0.002 0.000 0.194 281 E C 1.771 178.455 176.600 0.140 0.000 0.997 281 E CA 1.519 57.971 56.400 0.085 0.000 0.801 281 E CB -0.688 29.072 29.700 0.100 0.000 0.746 281 E HN 0.562 nan 8.360 nan 0.000 0.450 282 W N 0.339 121.665 121.300 0.043 0.000 2.355 282 W HA -0.159 4.501 4.660 0.001 0.000 0.309 282 W C 2.015 178.600 176.519 0.110 0.000 1.206 282 W CA 1.818 59.230 57.345 0.113 0.000 1.284 282 W CB -0.622 28.977 29.460 0.232 0.000 1.145 282 W HN 0.305 nan 8.180 nan 0.000 0.502 283 L N 0.405 121.696 121.223 0.113 0.000 2.012 283 L HA -0.188 4.153 4.340 0.002 0.000 0.210 283 L C 2.248 179.069 176.870 -0.082 0.000 1.073 283 L CA 2.284 57.106 54.840 -0.031 0.000 0.748 283 L CB -1.391 40.627 42.059 -0.070 0.000 0.891 283 L HN -0.027 nan 8.230 nan 0.000 0.431 284 V N -0.635 119.259 119.914 -0.034 0.000 2.295 284 V HA -0.297 3.823 4.120 0.002 0.000 0.246 284 V C 2.483 178.553 176.094 -0.041 0.000 1.049 284 V CA 2.283 64.578 62.300 -0.009 0.000 1.024 284 V CB -1.071 30.795 31.823 0.071 0.000 0.648 284 V HN 0.565 nan 8.190 nan 0.000 0.447 285 T N -0.668 113.841 114.554 -0.075 0.000 2.708 285 T HA -0.205 4.146 4.350 0.002 0.000 0.266 285 T C 1.947 176.539 174.700 -0.181 0.000 1.037 285 T CA 1.799 63.843 62.100 -0.094 0.000 1.146 285 T CB -0.185 68.644 68.868 -0.065 0.000 0.865 285 T HN 0.437 nan 8.240 nan 0.000 0.435 286 E N 0.394 120.375 120.200 -0.364 0.000 2.107 286 E HA -0.113 4.238 4.350 0.002 0.000 0.191 286 E C 2.010 178.425 176.600 -0.308 0.000 0.982 286 E CA 0.872 57.003 56.400 -0.448 0.000 0.809 286 E CB -0.320 28.820 29.700 -0.932 0.000 0.756 286 E HN 0.526 nan 8.360 nan 0.000 0.459 287 H N 0.184 119.103 119.070 -0.251 0.000 2.353 287 H HA -0.050 4.506 4.556 0.001 0.000 0.300 287 H C 1.704 176.993 175.328 -0.065 0.000 1.090 287 H CA 1.584 57.604 56.048 -0.048 0.000 1.327 287 H CB 0.413 30.213 29.762 0.063 0.000 1.383 287 H HN 0.217 nan 8.280 nan 0.000 0.508 288 Q N 0.716 120.541 119.800 0.041 0.000 2.079 288 Q HA -0.136 4.204 4.340 0.002 0.000 0.200 288 Q C 2.408 178.356 176.000 -0.086 0.000 0.974 288 Q CA 0.983 56.788 55.803 0.003 0.000 0.840 288 Q CB -0.152 28.578 28.738 -0.014 0.000 0.898 288 Q HN 0.450 nan 8.270 nan 0.000 0.430 289 K N 0.856 121.165 120.400 -0.151 0.000 2.057 289 K HA -0.125 4.196 4.320 0.002 0.000 0.207 289 K C 2.049 178.484 176.600 -0.275 0.000 1.049 289 K CA 1.069 57.252 56.287 -0.174 0.000 0.931 289 K CB 0.109 32.508 32.500 -0.168 0.000 0.714 289 K HN 0.032 nan 8.250 nan 0.000 0.440 290 R N -1.142 119.051 120.500 -0.512 0.000 2.093 290 R HA -0.013 4.328 4.340 0.002 0.000 0.224 290 R C 1.210 177.006 176.300 -0.840 0.000 1.101 290 R CA 1.105 56.687 56.100 -0.864 0.000 0.979 290 R CB 0.103 29.494 30.300 -1.514 0.000 0.877 290 R HN 0.208 nan 8.270 nan 0.000 0.441 291 F N -0.820 119.026 119.950 -0.172 0.000 2.767 291 F HA 0.275 4.803 4.527 0.002 0.000 0.323 291 F C -0.119 175.644 175.800 -0.061 0.000 1.091 291 F CA -0.987 56.921 58.000 -0.155 0.000 1.192 291 F CB -0.296 38.512 39.000 -0.320 0.000 1.056 291 F HN -0.096 nan 8.300 nan 0.000 0.571 292 N N 0.537 119.273 118.700 0.061 0.000 2.721 292 N HA -0.079 4.662 4.740 0.002 0.000 0.249 292 N C -0.369 175.210 175.510 0.115 0.000 1.072 292 N CA 0.517 53.607 53.050 0.066 0.000 0.710 292 N CB -0.985 37.532 38.487 0.050 0.000 0.993 292 N HN 0.389 nan 8.380 nan 0.000 0.547 293 A N -1.218 121.701 122.820 0.164 0.000 2.604 293 A HA 0.768 5.089 4.320 0.002 0.000 0.295 293 A C -2.873 174.803 177.584 0.154 0.000 1.067 293 A CA -1.223 50.913 52.037 0.165 0.000 0.683 293 A CB 1.768 20.883 19.000 0.191 0.000 1.281 293 A HN -0.056 nan 8.150 nan 0.000 0.407 294 P HA 0.450 nan 4.420 nan 0.000 0.276 294 P C -2.766 174.210 177.300 -0.540 0.000 1.244 294 P CA -1.540 61.274 63.100 -0.476 0.000 0.801 294 P CB -0.081 30.878 31.700 -1.235 0.000 1.006 295 P HA 0.151 nan 4.420 nan 0.000 0.272 295 P C -0.534 176.640 177.300 -0.210 0.000 1.223 295 P CA 0.499 63.204 63.100 -0.658 0.000 0.784 295 P CB 0.651 32.112 31.700 -0.397 0.000 0.923 296 D N -0.059 120.278 120.400 -0.106 0.000 2.689 296 D HA 0.253 4.894 4.640 0.002 0.000 0.255 296 D C 1.327 177.712 176.300 0.142 0.000 1.113 296 D CA -0.850 53.195 54.000 0.074 0.000 1.115 296 D CB 0.564 41.377 40.800 0.020 0.000 1.334 296 D HN 0.012 nan 8.370 nan 0.000 0.621 297 F N 0.180 120.089 119.950 -0.067 0.000 2.063 297 F HA -0.208 4.320 4.527 0.001 0.000 0.298 297 F C 2.244 177.906 175.800 -0.230 0.000 1.105 297 F CA 1.275 59.183 58.000 -0.154 0.000 1.215 297 F CB -0.958 37.737 39.000 -0.508 0.000 0.972 297 F HN 0.291 nan 8.300 nan 0.000 0.483 298 F N -0.262 119.819 119.950 0.218 0.000 2.234 298 F HA -0.141 4.386 4.527 0.001 0.000 0.299 298 F C 2.415 178.280 175.800 0.109 0.000 1.087 298 F CA 1.561 59.648 58.000 0.146 0.000 1.340 298 F CB -1.569 37.511 39.000 0.133 0.000 1.031 298 F HN -0.129 nan 8.300 nan 0.000 0.500 299 T N -0.053 114.624 114.554 0.204 0.000 2.708 299 T HA -0.182 4.169 4.350 0.002 0.000 0.266 299 T C 2.363 177.101 174.700 0.063 0.000 1.037 299 T CA 1.334 63.512 62.100 0.130 0.000 1.146 299 T CB -0.785 68.092 68.868 0.016 0.000 0.865 299 T HN 0.283 nan 8.240 nan 0.000 0.435 300 A N 1.573 124.285 122.820 -0.180 0.000 1.902 300 A HA 0.117 4.438 4.320 0.002 0.000 0.217 300 A C 2.654 180.212 177.584 -0.044 0.000 1.181 300 A CA 1.842 53.667 52.037 -0.354 0.000 0.623 300 A CB -1.412 16.892 19.000 -1.159 0.000 0.818 300 A HN 0.523 nan 8.150 nan 0.000 0.443 301 G N -0.758 108.092 108.800 0.084 0.000 2.408 301 G HA2 0.073 4.034 3.960 0.002 0.000 0.217 301 G HA3 0.073 4.034 3.960 0.002 0.000 0.217 301 G C 1.494 176.524 174.900 0.215 0.000 1.150 301 G CA 1.185 46.405 45.100 0.201 0.000 0.776 301 G HN 0.697 nan 8.290 nan 0.000 0.542 302 G N 0.264 109.195 108.800 0.218 0.000 2.422 302 G HA2 -0.174 3.787 3.960 0.002 0.000 0.218 302 G HA3 -0.174 3.787 3.960 0.002 0.000 0.218 302 G C 1.586 176.618 174.900 0.221 0.000 1.146 302 G CA 0.761 45.983 45.100 0.203 0.000 0.769 302 G HN 0.306 nan 8.290 nan 0.000 0.547 303 F N 2.286 122.292 119.950 0.093 0.000 2.134 303 F HA -0.066 4.462 4.527 0.001 0.000 0.299 303 F C 2.941 178.802 175.800 0.102 0.000 1.097 303 F CA 1.581 59.638 58.000 0.095 0.000 1.264 303 F CB -0.306 38.733 39.000 0.067 0.000 1.001 303 F HN 0.149 nan 8.300 nan 0.000 0.479 304 S N 0.293 116.235 115.700 0.403 0.000 2.370 304 S HA -0.201 4.270 4.470 0.002 0.000 0.226 304 S C 2.338 177.123 174.600 0.307 0.000 1.033 304 S CA 1.100 59.518 58.200 0.363 0.000 1.011 304 S CB -0.928 62.447 63.200 0.293 0.000 0.852 304 S HN 0.492 nan 8.310 nan 0.000 0.457 305 A N 1.925 124.881 122.820 0.227 0.000 1.933 305 A HA 0.287 4.608 4.320 0.002 0.000 0.218 305 A C 1.481 179.107 177.584 0.071 0.000 1.175 305 A CA 1.185 53.308 52.037 0.144 0.000 0.628 305 A CB -1.060 18.024 19.000 0.139 0.000 0.814 305 A HN 0.565 nan 8.150 nan 0.000 0.444 309 V N 0.738 120.580 119.914 -0.120 0.000 2.295 309 V HA -0.206 3.915 4.120 0.002 0.000 0.246 309 V C 2.485 178.540 176.094 -0.066 0.000 1.049 309 V CA 2.438 64.688 62.300 -0.084 0.000 1.024 309 V CB -0.691 31.103 31.823 -0.049 0.000 0.648 309 V HN 0.380 nan 8.190 nan 0.000 0.447 310 V N -0.140 119.748 119.914 -0.042 0.000 2.358 310 V HA -0.247 3.874 4.120 0.002 0.000 0.246 310 V C 2.572 178.656 176.094 -0.017 0.000 1.047 310 V CA 2.557 64.843 62.300 -0.023 0.000 1.035 310 V CB -0.950 30.869 31.823 -0.007 0.000 0.658 310 V HN 0.616 nan 8.190 nan 0.000 0.452 311 T N 0.386 114.933 114.554 -0.012 0.000 2.746 311 T HA -0.134 4.217 4.350 0.002 0.000 0.267 311 T C 2.058 176.748 174.700 -0.016 0.000 1.039 311 T CA 1.553 63.658 62.100 0.009 0.000 1.142 311 T CB -0.380 68.518 68.868 0.049 0.000 0.866 311 T HN 0.564 nan 8.240 nan 0.000 0.444 312 A N 0.974 123.759 122.820 -0.059 0.000 1.873 312 A HA -0.027 4.294 4.320 0.002 0.000 0.215 312 A C 2.575 180.124 177.584 -0.059 0.000 1.186 312 A CA 1.303 53.294 52.037 -0.076 0.000 0.616 312 A CB -0.952 17.960 19.000 -0.146 0.000 0.823 312 A HN 0.353 nan 8.150 nan 0.000 0.442 313 V N -0.505 119.377 119.914 -0.053 0.000 2.427 313 V HA -0.228 3.893 4.120 0.002 0.000 0.248 313 V C 2.796 178.875 176.094 -0.025 0.000 1.051 313 V CA 2.097 64.374 62.300 -0.039 0.000 1.048 313 V CB -0.963 30.838 31.823 -0.035 0.000 0.666 313 V HN 0.726 nan 8.190 nan 0.000 0.456 314 Q N 0.004 119.793 119.800 -0.019 0.000 2.084 314 Q HA -0.258 4.082 4.340 0.002 0.000 0.202 314 Q C 2.465 178.462 176.000 -0.006 0.000 0.978 314 Q CA 2.337 58.134 55.803 -0.010 0.000 0.844 314 Q CB -0.396 28.340 28.738 -0.003 0.000 0.898 314 Q HN 0.798 nan 8.270 nan 0.000 0.426 315 K N -0.863 119.534 120.400 -0.004 0.000 2.025 315 K HA -0.002 4.319 4.320 0.002 0.000 0.207 315 K C 2.144 178.741 176.600 -0.004 0.000 1.049 315 K CA 1.269 57.557 56.287 0.002 0.000 0.933 315 K CB -0.501 32.004 32.500 0.008 0.000 0.714 315 K HN 0.379 nan 8.250 nan 0.000 0.438 316 A N 0.967 123.778 122.820 -0.015 0.000 2.066 316 A HA -0.042 4.279 4.320 0.002 0.000 0.218 316 A C 0.400 177.976 177.584 -0.012 0.000 1.157 316 A CA 0.983 53.010 52.037 -0.017 0.000 0.670 316 A CB -0.085 18.897 19.000 -0.030 0.000 0.804 316 A HN 0.375 nan 8.150 nan 0.000 0.453 317 K N -0.714 119.679 120.400 -0.012 0.000 3.069 317 K HA -0.150 4.171 4.320 0.002 0.000 0.267 317 K C -0.060 176.534 176.600 -0.011 0.000 1.082 317 K CA 1.155 57.436 56.287 -0.010 0.000 0.782 317 K CB -2.274 30.223 32.500 -0.006 0.000 1.230 317 K HN 0.688 nan 8.250 nan 0.000 0.488 318 S N -1.892 113.799 115.700 -0.015 0.000 2.597 318 S HA 0.391 4.862 4.470 0.002 0.000 0.274 318 S C 0.409 174.997 174.600 -0.019 0.000 1.132 318 S CA 0.149 58.341 58.200 -0.014 0.000 0.835 318 S CB 1.452 64.645 63.200 -0.011 0.000 1.092 318 S HN 0.268 nan 8.310 nan 0.000 0.457 319 T N -0.491 114.053 114.554 -0.016 0.000 3.092 319 T HA 0.274 4.625 4.350 0.002 0.000 0.258 319 T C 0.192 174.882 174.700 -0.016 0.000 1.031 319 T CA 0.171 62.260 62.100 -0.018 0.000 0.925 319 T CB -0.493 68.368 68.868 -0.013 0.000 1.036 319 T HN 0.590 nan 8.240 nan 0.000 0.544 320 D N 1.643 122.036 120.400 -0.013 0.000 2.487 320 D HA 0.073 4.714 4.640 0.002 0.000 0.243 320 D C 1.258 177.555 176.300 -0.004 0.000 1.154 320 D CA 0.478 54.473 54.000 -0.008 0.000 0.876 320 D CB 0.950 41.747 40.800 -0.004 0.000 1.161 320 D HN 0.027 nan 8.370 nan 0.000 0.478 321 T N 3.135 117.693 114.554 0.008 0.000 2.684 321 T HA -0.158 4.192 4.350 0.002 0.000 0.267 321 T C 1.460 176.181 174.700 0.034 0.000 1.036 321 T CA 0.940 63.061 62.100 0.034 0.000 1.148 321 T CB -0.114 68.805 68.868 0.086 0.000 0.863 321 T HN 0.479 nan 8.240 nan 0.000 0.436 322 E N 1.289 121.508 120.200 0.032 0.000 2.110 322 E HA -0.071 4.280 4.350 0.002 0.000 0.193 322 E C 2.203 178.805 176.600 0.004 0.000 0.988 322 E CA 0.988 57.398 56.400 0.016 0.000 0.804 322 E CB -0.169 29.541 29.700 0.017 0.000 0.745 322 E HN 0.507 nan 8.360 nan 0.000 0.458 323 K N 0.340 120.740 120.400 -0.001 0.000 2.097 323 K HA -0.024 4.297 4.320 0.002 0.000 0.205 323 K C 2.357 178.941 176.600 -0.027 0.000 1.050 323 K CA 0.622 56.904 56.287 -0.009 0.000 0.938 323 K CB -0.082 32.413 32.500 -0.009 0.000 0.718 323 K HN 0.076 nan 8.250 nan 0.000 0.442 324 L N 0.777 121.974 121.223 -0.042 0.000 2.056 324 L HA -0.162 4.179 4.340 0.002 0.000 0.207 324 L C 2.320 179.110 176.870 -0.132 0.000 1.078 324 L CA 1.086 55.868 54.840 -0.096 0.000 0.749 324 L CB -0.375 41.620 42.059 -0.107 0.000 0.901 324 L HN 0.158 nan 8.230 nan 0.000 0.433 325 I N -0.023 120.514 120.570 -0.054 0.000 2.163 325 I HA -0.318 3.853 4.170 0.002 0.000 0.243 325 I C 2.799 178.940 176.117 0.041 0.000 1.085 325 I CA 1.327 62.647 61.300 0.033 0.000 1.347 325 I CB -0.490 37.550 38.000 0.065 0.000 1.044 325 I HN 0.217 nan 8.210 nan 0.000 0.408 326 A N 0.771 123.604 122.820 0.021 0.000 1.933 326 A HA 0.054 4.375 4.320 0.002 0.000 0.218 326 A C 1.729 179.329 177.584 0.027 0.000 1.175 326 A CA 1.229 53.287 52.037 0.035 0.000 0.628 326 A CB -0.731 18.284 19.000 0.024 0.000 0.814 326 A HN 0.391 nan 8.150 nan 0.000 0.444 333 F N -1.138 118.763 119.950 -0.081 0.000 2.645 333 F HA 0.605 5.133 4.527 0.001 0.000 0.310 333 F C -1.093 174.685 175.800 -0.037 0.000 1.102 333 F CA -1.141 56.828 58.000 -0.052 0.000 0.952 333 F CB 1.092 40.048 39.000 -0.074 0.000 1.326 333 F HN 0.049 nan 8.300 nan 0.000 0.456 334 D N 1.344 121.805 120.400 0.102 0.000 2.210 334 D HA 0.536 5.177 4.640 0.002 0.000 0.249 334 D C -0.012 176.334 176.300 0.076 0.000 1.062 334 D CA 0.231 54.245 54.000 0.023 0.000 0.891 334 D CB 2.044 42.892 40.800 0.081 0.000 1.186 334 D HN 0.891 nan 8.370 nan 0.000 0.432 335 T N -2.078 112.457 114.554 -0.031 0.000 2.778 335 T HA 0.424 4.775 4.350 0.002 0.000 0.293 335 T C -2.435 172.168 174.700 -0.161 0.000 1.144 335 T CA -1.608 60.478 62.100 -0.023 0.000 1.010 335 T CB 1.745 70.591 68.868 -0.038 0.000 1.325 335 T HN -0.143 nan 8.240 nan 0.000 0.515 336 P HA 0.103 nan 4.420 nan 0.000 0.225 336 P C 0.588 177.830 177.300 -0.096 0.000 1.148 336 P CA 0.849 63.771 63.100 -0.295 0.000 0.779 336 P CB -0.014 31.439 31.700 -0.412 0.000 0.780 337 K N -0.744 119.614 120.400 -0.069 0.000 2.446 337 K HA 0.328 4.649 4.320 0.002 0.000 0.203 337 K C 1.094 177.688 176.600 -0.010 0.000 1.027 337 K CA 0.198 56.503 56.287 0.030 0.000 1.166 337 K CB -0.014 32.485 32.500 -0.002 0.000 0.869 337 K HN 0.092 nan 8.250 nan 0.000 0.504 338 G N 1.150 109.917 108.800 -0.056 0.000 2.525 338 G HA2 -0.299 3.662 3.960 0.002 0.000 0.248 338 G HA3 -0.299 3.662 3.960 0.002 0.000 0.248 338 G C -0.230 174.589 174.900 -0.135 0.000 1.238 338 G CA -0.499 44.560 45.100 -0.068 0.000 0.926 338 G HN 0.137 nan 8.290 nan 0.000 0.574 342 F N 3.384 123.538 119.950 0.339 0.000 2.466 342 F HA 0.448 4.976 4.527 0.002 0.000 0.363 342 F C 0.965 176.907 175.800 0.237 0.000 1.109 342 F CA -0.100 58.102 58.000 0.337 0.000 1.161 342 F CB 0.506 39.751 39.000 0.408 0.000 1.117 342 F HN 0.484 nan 8.300 nan 0.000 0.539 343 R N 2.119 122.842 120.500 0.372 0.000 2.489 343 R HA 0.017 4.358 4.340 0.002 0.000 0.287 343 R C 1.697 178.141 176.300 0.239 0.000 1.053 343 R CA 0.043 56.274 56.100 0.218 0.000 1.036 343 R CB 0.880 31.252 30.300 0.120 0.000 0.966 343 R HN 0.585 nan 8.270 nan 0.000 0.432 344 K N 3.513 124.024 120.400 0.186 0.000 2.063 344 K HA -0.180 4.141 4.320 0.002 0.000 0.208 344 K C 1.165 177.840 176.600 0.125 0.000 1.048 344 K CA 2.364 58.768 56.287 0.194 0.000 0.928 344 K CB -0.213 32.363 32.500 0.127 0.000 0.713 344 K HN 0.852 nan 8.250 nan 0.000 0.442 345 E N 0.241 120.433 120.200 -0.013 0.000 2.072 345 E HA -0.116 4.235 4.350 0.002 0.000 0.190 345 E C 1.379 177.691 176.600 -0.479 0.000 0.982 345 E CA 1.471 57.765 56.400 -0.176 0.000 0.803 345 E CB -0.028 29.577 29.700 -0.158 0.000 0.755 345 E HN 0.803 nan 8.360 nan 0.000 0.453 346 D N -2.097 118.031 120.400 -0.453 0.000 2.500 346 D HA -0.007 4.634 4.640 0.002 0.000 0.217 346 D C -0.386 175.626 176.300 -0.478 0.000 1.159 346 D CA -0.189 53.305 54.000 -0.843 0.000 0.828 346 D CB -0.591 39.842 40.800 -0.612 0.000 1.039 346 D HN 0.269 nan 8.370 nan 0.000 0.512 347 H N -1.180 117.768 119.070 -0.202 0.000 2.921 347 H HA -0.214 4.343 4.556 0.002 0.000 0.281 347 H C -0.222 175.208 175.328 0.170 0.000 1.165 347 H CA 0.446 56.437 56.048 -0.096 0.000 1.151 347 H CB -1.238 28.181 29.762 -0.571 0.000 1.311 347 H HN 0.230 nan 8.280 nan 0.000 0.361 348 Q N 1.220 121.180 119.800 0.266 0.000 2.267 348 Q HA 0.570 4.911 4.340 0.002 0.000 0.255 348 Q C -0.385 175.852 176.000 0.395 0.000 0.923 348 Q CA 0.183 56.163 55.803 0.296 0.000 0.925 348 Q CB 1.097 29.916 28.738 0.135 0.000 1.195 348 Q HN 0.375 nan 8.270 nan 0.000 0.417 349 A N 5.815 128.910 122.820 0.459 0.000 2.476 349 A HA 0.287 4.608 4.320 0.002 0.000 0.275 349 A C -0.412 177.248 177.584 0.128 0.000 1.133 349 A CA -0.276 51.929 52.037 0.279 0.000 0.797 349 A CB -0.414 18.732 19.000 0.243 0.000 1.081 349 A HN 0.829 nan 8.150 nan 0.000 0.510 350 L N 2.986 124.247 121.223 0.064 0.000 2.417 350 L HA 0.404 4.745 4.340 0.002 0.000 0.268 350 L C 0.670 177.499 176.870 -0.069 0.000 1.158 350 L CA -0.070 54.771 54.840 0.003 0.000 0.819 350 L CB 0.521 42.578 42.059 -0.004 0.000 1.112 350 L HN 0.964 nan 8.230 nan 0.000 0.458 351 Q N 1.143 120.899 119.800 -0.072 0.000 2.578 351 Q HA 0.403 4.744 4.340 0.002 0.000 0.284 351 Q C -1.336 174.579 176.000 -0.141 0.000 0.960 351 Q CA -0.875 54.857 55.803 -0.118 0.000 0.809 351 Q CB 1.388 30.076 28.738 -0.082 0.000 1.462 351 Q HN 0.471 nan 8.270 nan 0.000 0.392 355 H N 4.801 123.976 119.070 0.175 0.000 2.819 355 H HA 0.528 5.085 4.556 0.002 0.000 0.303 355 H C -0.861 174.526 175.328 0.098 0.000 1.058 355 H CA -0.494 55.585 56.048 0.052 0.000 1.471 355 H CB 0.569 30.323 29.762 -0.014 0.000 1.480 355 H HN 0.475 nan 8.280 nan 0.000 0.517 356 F N 2.961 123.105 119.950 0.325 0.000 2.598 356 F HA 0.538 5.066 4.527 0.001 0.000 0.327 356 F C -1.300 174.573 175.800 0.122 0.000 1.057 356 F CA -1.483 56.588 58.000 0.119 0.000 0.957 356 F CB 1.341 40.383 39.000 0.070 0.000 1.278 356 F HN 0.348 nan 8.300 nan 0.000 0.484 357 K N 1.991 122.559 120.400 0.280 0.000 2.471 357 K HA 0.600 4.921 4.320 0.002 0.000 0.252 357 K C -1.820 174.947 176.600 0.278 0.000 0.938 357 K CA -0.781 55.631 56.287 0.209 0.000 0.796 357 K CB 2.189 34.724 32.500 0.057 0.000 1.161 357 K HN 0.744 nan 8.250 nan 0.000 0.425 358 V N 2.936 123.037 119.914 0.311 0.000 2.572 358 V HA 0.080 4.201 4.120 0.002 0.000 0.291 358 V C 0.049 176.203 176.094 0.102 0.000 1.039 358 V CA -0.143 62.279 62.300 0.203 0.000 1.055 358 V CB 0.978 32.945 31.823 0.241 0.000 0.969 358 V HN 0.630 nan 8.190 nan 0.000 0.482 359 K N 4.817 125.248 120.400 0.051 0.000 2.292 359 K HA 0.586 4.907 4.320 0.002 0.000 0.257 359 K C -1.050 175.567 176.600 0.029 0.000 0.940 359 K CA -0.577 55.729 56.287 0.032 0.000 0.811 359 K CB 1.744 34.252 32.500 0.013 0.000 1.120 359 K HN 0.492 nan 8.250 nan 0.000 0.428 360 V N 4.268 124.197 119.914 0.026 0.000 2.333 360 V HA 0.325 4.446 4.120 0.002 0.000 0.274 360 V C -0.275 175.818 176.094 -0.002 0.000 1.028 360 V CA -0.642 61.669 62.300 0.017 0.000 0.851 360 V CB 1.214 33.050 31.823 0.022 0.000 1.000 360 V HN 0.899 nan 8.190 nan 0.000 0.456 361 D N 7.834 128.222 120.400 -0.021 0.000 2.414 361 D HA 0.359 5.000 4.640 0.002 0.000 0.232 361 D C -1.399 174.865 176.300 -0.059 0.000 1.070 361 D CA -2.109 51.869 54.000 -0.037 0.000 0.839 361 D CB 2.565 43.340 40.800 -0.042 0.000 1.079 361 D HN 0.221 nan 8.370 nan 0.000 0.521 362 P HA -0.072 nan 4.420 nan 0.000 0.222 362 P C 0.869 178.125 177.300 -0.073 0.000 1.147 362 P CA 0.504 63.575 63.100 -0.049 0.000 0.790 362 P CB 0.276 31.957 31.700 -0.032 0.000 0.780 363 A N -0.474 122.296 122.820 -0.082 0.000 2.169 363 A HA 0.142 4.463 4.320 0.002 0.000 0.212 363 A C 1.089 178.569 177.584 -0.174 0.000 1.153 363 A CA 0.412 52.388 52.037 -0.100 0.000 0.756 363 A CB -0.416 18.538 19.000 -0.076 0.000 0.813 363 A HN 0.084 nan 8.150 nan 0.000 0.471 364 V N -0.502 119.269 119.914 -0.239 0.000 2.472 364 V HA 0.462 4.583 4.120 0.002 0.000 0.290 364 V C 1.420 177.208 176.094 -0.509 0.000 1.037 364 V CA 0.034 62.051 62.300 -0.472 0.000 0.908 364 V CB 1.202 32.728 31.823 -0.494 0.000 0.985 364 V HN 0.361 nan 8.190 nan 0.000 0.454 365 A N 4.191 126.591 122.820 -0.700 0.000 2.067 365 A HA 0.013 4.334 4.320 0.002 0.000 0.219 365 A C 0.570 178.109 177.584 -0.075 0.000 1.158 365 A CA 0.828 52.678 52.037 -0.313 0.000 0.661 365 A CB -0.212 18.695 19.000 -0.155 0.000 0.801 365 A HN 0.930 nan 8.150 nan 0.000 0.452 366 W N -2.936 118.397 121.300 0.055 0.000 2.639 366 W HA 0.773 5.434 4.660 0.001 0.000 0.347 366 W C 0.106 176.645 176.519 0.034 0.000 1.067 366 W CA -1.342 56.027 57.345 0.040 0.000 1.218 366 W CB 0.550 30.049 29.460 0.064 0.000 1.393 366 W HN 0.152 nan 8.180 nan 0.000 0.557 367 A N 1.687 124.637 122.820 0.215 0.000 2.531 367 A HA 0.404 4.724 4.320 0.002 0.000 0.236 367 A C -0.413 177.261 177.584 0.151 0.000 1.062 367 A CA -0.365 51.747 52.037 0.126 0.000 0.760 367 A CB 0.020 19.090 19.000 0.117 0.000 0.995 367 A HN 0.689 nan 8.150 nan 0.000 0.501 368 V N 3.813 123.762 119.914 0.058 0.000 2.432 368 V HA 0.192 4.313 4.120 0.002 0.000 0.275 368 V C 0.209 176.123 176.094 -0.299 0.000 1.043 368 V CA -0.147 62.136 62.300 -0.029 0.000 0.925 368 V CB 1.002 32.854 31.823 0.048 0.000 0.985 368 V HN 0.657 nan 8.190 nan 0.000 0.466 369 L N 5.695 126.396 121.223 -0.870 0.000 2.282 369 L HA 0.421 4.762 4.340 0.002 0.000 0.287 369 L C 0.535 177.165 176.870 -0.400 0.000 1.075 369 L CA -0.125 54.301 54.840 -0.689 0.000 0.839 369 L CB 0.273 41.713 42.059 -1.032 0.000 1.219 369 L HN 0.659 nan 8.230 nan 0.000 0.434 370 E N 5.239 125.369 120.200 -0.116 0.000 2.331 370 E HA 0.237 4.588 4.350 0.002 0.000 0.272 370 E C -2.219 174.381 176.600 0.000 0.000 1.036 370 E CA -1.816 54.551 56.400 -0.054 0.000 0.864 370 E CB 0.894 30.581 29.700 -0.022 0.000 1.035 370 E HN 0.301 nan 8.360 nan 0.000 0.408 371 P HA 0.001 nan 4.420 nan 0.000 0.276 371 P C 0.154 177.421 177.300 -0.056 0.000 1.235 371 P CA 0.083 63.178 63.100 -0.008 0.000 0.772 371 P CB 1.283 32.965 31.700 -0.030 0.000 0.871 372 V N 3.622 123.462 119.914 -0.123 0.000 2.690 372 V HA 0.217 4.338 4.120 0.002 0.000 0.240 372 V C 1.232 177.212 176.094 -0.189 0.000 1.078 372 V CA 1.042 63.172 62.300 -0.284 0.000 1.102 372 V CB -0.345 31.020 31.823 -0.764 0.000 0.800 372 V HN 0.598 nan 8.190 nan 0.000 0.479 373 R N 0.445 120.888 120.500 -0.094 0.000 2.594 373 R HA 0.265 4.605 4.340 0.002 0.000 0.265 373 R C -1.236 175.133 176.300 0.115 0.000 1.070 373 R CA -0.496 55.616 56.100 0.020 0.000 0.909 373 R CB 1.996 32.324 30.300 0.047 0.000 1.243 373 R HN 0.348 nan 8.270 nan 0.000 0.455 374 E N 5.092 125.357 120.200 0.108 0.000 2.180 374 E HA 0.155 4.506 4.350 0.002 0.000 0.283 374 E C -0.780 175.825 176.600 0.009 0.000 1.061 374 E CA -0.363 56.106 56.400 0.115 0.000 0.861 374 E CB 0.692 30.471 29.700 0.133 0.000 1.056 374 E HN 0.409 nan 8.360 nan 0.000 0.407 375 L N 5.718 126.905 121.223 -0.059 0.000 2.295 375 L HA 0.269 4.610 4.340 0.002 0.000 0.288 375 L C 0.488 177.287 176.870 -0.118 0.000 1.079 375 L CA -0.324 54.472 54.840 -0.074 0.000 0.830 375 L CB 0.363 42.376 42.059 -0.077 0.000 1.200 375 L HN 0.408 nan 8.230 nan 0.000 0.438 376 K N 2.189 122.541 120.400 -0.080 0.000 2.138 376 K HA 0.226 4.547 4.320 0.002 0.000 0.251 376 K C 1.243 177.794 176.600 -0.082 0.000 1.015 376 K CA -0.482 55.755 56.287 -0.082 0.000 0.917 376 K CB 1.283 33.750 32.500 -0.054 0.000 1.021 376 K HN 0.429 nan 8.250 nan 0.000 0.485 377 I N 1.508 122.030 120.570 -0.081 0.000 2.194 377 I HA -0.357 3.814 4.170 0.002 0.000 0.246 377 I C 2.357 178.440 176.117 -0.057 0.000 1.093 377 I CA 1.741 62.998 61.300 -0.072 0.000 1.355 377 I CB -0.339 37.620 38.000 -0.069 0.000 1.046 377 I HN 0.726 nan 8.210 nan 0.000 0.413 378 E N 0.962 121.132 120.200 -0.050 0.000 2.409 378 E HA -0.103 4.248 4.350 0.002 0.000 0.198 378 E C 0.686 177.258 176.600 -0.047 0.000 1.024 378 E CA 0.415 56.789 56.400 -0.043 0.000 0.861 378 E CB -0.116 29.563 29.700 -0.036 0.000 0.788 378 E HN 0.554 nan 8.360 nan 0.000 0.521 382 I N 2.483 123.031 120.570 -0.038 0.000 2.312 382 I HA 0.361 4.532 4.170 0.002 0.000 0.291 382 I C -1.885 174.211 176.117 -0.036 0.000 1.031 382 I CA -2.065 59.217 61.300 -0.030 0.000 1.293 382 I CB 0.129 38.120 38.000 -0.016 0.000 1.403 382 I HN 0.124 nan 8.210 nan 0.000 0.484 383 P HA 0.258 nan 4.420 nan 0.000 0.269 383 P C -0.276 176.988 177.300 -0.060 0.000 1.215 383 P CA -0.120 62.952 63.100 -0.046 0.000 0.780 383 P CB 0.756 32.432 31.700 -0.040 0.000 0.898 384 I N 1.992 122.517 120.570 -0.075 0.000 2.312 384 I HA 0.136 4.307 4.170 0.002 0.000 0.290 384 I C 0.905 176.956 176.117 -0.110 0.000 1.008 384 I CA -0.117 61.116 61.300 -0.112 0.000 1.226 384 I CB 1.156 39.084 38.000 -0.119 0.000 1.371 384 I HN 0.112 nan 8.210 nan 0.000 0.468 385 K N 2.784 123.108 120.400 -0.127 0.000 2.501 385 K HA 0.129 4.450 4.320 0.002 0.000 0.204 385 K C 0.793 177.329 176.600 -0.107 0.000 1.067 385 K CA -0.203 56.028 56.287 -0.093 0.000 1.060 385 K CB -0.286 32.178 32.500 -0.060 0.000 0.873 385 K HN 0.784 nan 8.250 nan 0.000 0.540 386 N N 0.223 118.807 118.700 -0.192 0.000 2.280 386 N HA 0.015 4.756 4.740 0.002 0.000 0.192 386 N C 0.311 175.753 175.510 -0.112 0.000 1.109 386 N CA -0.058 52.877 53.050 -0.191 0.000 0.855 386 N CB -0.217 37.961 38.487 -0.516 0.000 0.974 386 N HN 0.290 nan 8.380 nan 0.000 0.482 387 K N 0.904 121.244 120.400 -0.100 0.000 2.349 387 K HA 0.530 4.851 4.320 0.002 0.000 0.288 387 K C 0.529 177.119 176.600 -0.017 0.000 1.058 387 K CA -0.022 56.232 56.287 -0.055 0.000 0.953 387 K CB -0.424 32.041 32.500 -0.058 0.000 0.997 387 K HN 0.724 nan 8.250 nan 0.000 0.477 388 K N 0.000 120.404 120.400 0.007 0.000 2.780 388 K HA 0.000 4.321 4.320 0.002 0.000 0.191 388 K CA 0.000 56.297 56.287 0.016 0.000 0.838 388 K CB 0.000 32.521 32.500 0.035 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543