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 3pw3_1_C DATA FIRST_RESID 33 DATA SEQUENCE GFVFTTVKEN PITSVKNQNR AGTCWCYSSY SFLESELLRX GKGEYDLSEX DATA SEQUENCE FTVYNTYLDR ADAAVRTHGD VSFSQGGSFY DALYGXETFG LVPEEEXRPG DATA SEQUENCE XXYADTLSNH TELSALTDAX VAAIAKGKLR KLQSDENNAX LWKKAVAAVH DATA SEQUENCE QIYLGVPPEK FTYKGKEYTP KSFFESTGLK ASDYVSLTSY THHPFYTQFP DATA SEQUENCE LEIQDNWRHG XSYNLPLDEF XEVFDNAINT GYTIAWGSDV SESGFTRDGV DATA SEQUENCE AVXPDDXXXX XXXGSDXAHW LKXXXXXKKL NTKPQPQKWC TQAERQLAYD DATA SEQUENCE NYETTDDHGX QIYGIAKDQE GNEYYXVKNS WGTNSKYNGI WYASKAFVRY DATA SEQUENCE KTXNIVVHKD ALPKAIKAKL GIK 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 33 G C 0.000 174.652 174.900 -0.413 0.000 0.946 33 G CA 0.000 44.957 45.100 -0.238 0.000 0.502 34 F N 0.353 120.171 119.950 -0.219 0.000 2.421 34 F HA 0.659 5.186 4.527 0.000 0.000 0.337 34 F C 0.262 175.720 175.800 -0.569 0.000 1.105 34 F CA -0.596 57.104 58.000 -0.501 0.000 1.049 34 F CB 2.376 40.959 39.000 -0.696 0.000 1.139 34 F HN 0.167 nan 8.300 nan 0.000 0.479 35 V N 4.562 124.182 119.914 -0.490 0.000 2.443 35 V HA 0.380 4.500 4.120 0.000 0.000 0.293 35 V C -0.768 174.988 176.094 -0.562 0.000 1.021 35 V CA -0.880 61.181 62.300 -0.398 0.000 0.848 35 V CB 1.159 32.863 31.823 -0.198 0.000 0.998 35 V HN 0.438 nan 8.190 nan 0.000 0.424 36 F N 1.937 121.708 119.950 -0.297 0.000 2.421 36 F HA 0.670 5.197 4.527 0.000 0.000 0.337 36 F C 0.752 176.424 175.800 -0.212 0.000 1.105 36 F CA -0.454 57.295 58.000 -0.418 0.000 1.049 36 F CB 2.100 40.516 39.000 -0.975 0.000 1.139 36 F HN 0.321 nan 8.300 nan 0.000 0.479 37 T N 1.381 115.973 114.554 0.064 0.000 2.812 37 T HA 0.279 4.629 4.350 0.000 0.000 0.282 37 T C -0.231 174.517 174.700 0.079 0.000 0.990 37 T CA -0.746 61.388 62.100 0.057 0.000 0.960 37 T CB 1.083 69.969 68.868 0.031 0.000 0.948 37 T HN 0.449 nan 8.240 nan 0.000 0.438 38 T N 3.067 117.668 114.554 0.077 0.000 2.867 38 T HA 0.124 4.474 4.350 0.000 0.000 0.297 38 T C 1.515 176.242 174.700 0.044 0.000 0.989 38 T CA -0.250 61.888 62.100 0.063 0.000 1.159 38 T CB 0.641 69.545 68.868 0.059 0.000 0.928 38 T HN 0.371 nan 8.240 nan 0.000 0.538 39 V N 3.033 122.968 119.914 0.035 0.000 2.492 39 V HA 0.228 4.348 4.120 0.000 0.000 0.241 39 V C 0.792 176.901 176.094 0.024 0.000 1.041 39 V CA 0.983 63.299 62.300 0.027 0.000 1.057 39 V CB -0.079 31.757 31.823 0.021 0.000 0.711 39 V HN 0.772 nan 8.190 nan 0.000 0.468 40 K N 0.646 121.057 120.400 0.019 0.000 2.542 40 K HA 0.450 4.770 4.320 0.000 0.000 0.259 40 K C -1.597 175.012 176.600 0.015 0.000 0.932 40 K CA -0.564 55.738 56.287 0.025 0.000 0.820 40 K CB 2.087 34.607 32.500 0.033 0.000 1.345 40 K HN 0.474 nan 8.250 nan 0.000 0.432 41 E N 2.505 122.729 120.200 0.040 0.000 2.356 41 E HA 0.441 4.791 4.350 0.000 0.000 0.275 41 E C -1.148 175.526 176.600 0.122 0.000 0.904 41 E CA -1.152 55.291 56.400 0.072 0.000 0.757 41 E CB 1.532 31.297 29.700 0.108 0.000 1.232 41 E HN 0.390 nan 8.360 nan 0.000 0.442 42 N N 1.709 120.520 118.700 0.184 0.000 2.404 42 N HA 0.434 5.174 4.740 0.000 0.000 0.297 42 N C -2.585 173.002 175.510 0.128 0.000 1.163 42 N CA -1.885 51.239 53.050 0.123 0.000 0.864 42 N CB 1.221 39.760 38.487 0.086 0.000 1.247 42 N HN 0.365 nan 8.380 nan 0.000 0.510 43 P HA 0.208 nan 4.420 nan 0.000 0.268 43 P C -0.463 176.811 177.300 -0.043 0.000 1.204 43 P CA 0.102 63.201 63.100 -0.002 0.000 0.768 43 P CB 0.413 32.101 31.700 -0.020 0.000 0.842 44 I N -1.174 119.332 120.570 -0.106 0.000 3.002 44 I HA 0.676 4.846 4.170 0.000 0.000 0.310 44 I C 0.193 176.248 176.117 -0.102 0.000 1.087 44 I CA -1.008 60.199 61.300 -0.157 0.000 1.017 44 I CB 2.301 40.071 38.000 -0.384 0.000 1.226 44 I HN 0.232 nan 8.210 nan 0.000 0.443 45 T N 0.172 114.686 114.554 -0.066 0.000 2.810 45 T HA 0.390 4.740 4.350 0.000 0.000 0.277 45 T C 0.528 175.212 174.700 -0.027 0.000 0.973 45 T CA -0.282 61.803 62.100 -0.024 0.000 0.949 45 T CB 0.938 69.815 68.868 0.015 0.000 1.075 45 T HN 0.877 nan 8.240 nan 0.000 0.537 46 S N -0.236 115.468 115.700 0.007 0.000 2.573 46 S HA 0.267 4.737 4.470 0.000 0.000 0.277 46 S C 0.194 174.816 174.600 0.037 0.000 1.346 46 S CA -1.040 57.172 58.200 0.019 0.000 1.034 46 S CB -0.099 63.123 63.200 0.037 0.000 0.879 46 S HN 0.671 nan 8.310 nan 0.000 0.528 47 V N 3.734 123.674 119.914 0.044 0.000 2.521 47 V HA 0.236 4.356 4.120 0.000 0.000 0.286 47 V C 0.544 176.688 176.094 0.084 0.000 1.034 47 V CA -0.178 62.162 62.300 0.067 0.000 1.045 47 V CB 0.108 31.983 31.823 0.087 0.000 0.974 47 V HN 0.773 nan 8.190 nan 0.000 0.480 48 K N 3.315 123.771 120.400 0.094 0.000 2.210 48 K HA 0.481 4.801 4.320 0.000 0.000 0.236 48 K C -0.364 176.232 176.600 -0.006 0.000 1.016 48 K CA -0.961 55.383 56.287 0.094 0.000 0.913 48 K CB 0.953 33.596 32.500 0.238 0.000 1.141 48 K HN 0.547 nan 8.250 nan 0.000 0.462 49 N N 1.610 120.255 118.700 -0.092 0.000 2.540 49 N HA 0.029 4.770 4.740 0.000 0.000 0.275 49 N C 0.372 175.665 175.510 -0.360 0.000 1.053 49 N CA -0.144 52.829 53.050 -0.128 0.000 0.876 49 N CB 1.130 39.616 38.487 -0.001 0.000 1.284 49 N HN 0.555 nan 8.380 nan 0.000 0.518 50 Q N 2.401 121.881 119.800 -0.534 0.000 2.369 50 Q HA -0.089 4.251 4.340 0.000 0.000 0.206 50 Q C 0.507 176.387 176.000 -0.199 0.000 0.963 50 Q CA 0.648 56.086 55.803 -0.609 0.000 0.894 50 Q CB -0.047 28.426 28.738 -0.441 0.000 0.965 50 Q HN 0.611 nan 8.270 nan 0.000 0.475 51 N N 1.368 120.006 118.700 -0.103 0.000 1.188 51 N HA -0.302 4.438 4.740 0.000 0.000 0.128 51 N C -0.886 174.576 175.510 -0.079 0.000 0.759 51 N CA 2.252 55.264 53.050 -0.064 0.000 0.905 51 N CB -0.823 37.645 38.487 -0.031 0.000 1.156 51 N HN 0.409 nan 8.380 nan 0.000 0.553 52 R N 0.839 121.294 120.500 -0.074 0.000 3.956 52 R HA 0.657 4.997 4.340 0.000 0.000 0.237 52 R C -0.841 175.402 176.300 -0.094 0.000 1.552 52 R CA 0.409 56.465 56.100 -0.073 0.000 1.529 52 R CB 0.028 30.300 30.300 -0.046 0.000 1.376 52 R HN 0.475 nan 8.270 nan 0.000 0.733 53 A N -0.641 122.129 122.820 -0.084 0.000 2.594 53 A HA 0.507 4.827 4.320 0.000 0.000 0.296 53 A C 0.100 177.720 177.584 0.061 0.000 1.061 53 A CA -0.746 51.264 52.037 -0.044 0.000 0.689 53 A CB 1.382 20.211 19.000 -0.285 0.000 1.280 53 A HN 0.406 nan 8.150 nan 0.000 0.406 54 G N 0.795 109.684 108.800 0.147 0.000 3.574 54 G HA2 0.380 4.340 3.960 0.000 0.000 0.262 54 G HA3 0.380 4.340 3.960 0.000 0.000 0.262 54 G C 0.575 175.651 174.900 0.293 0.000 1.231 54 G CA 0.759 45.980 45.100 0.202 0.000 1.608 54 G HN 1.305 nan 8.290 nan 0.000 0.628 55 T N -2.880 111.775 114.554 0.168 0.000 3.223 55 T HA -0.006 4.344 4.350 0.000 0.000 0.259 55 T C 2.204 176.768 174.700 -0.227 0.000 1.015 55 T CA 0.309 62.357 62.100 -0.086 0.000 0.908 55 T CB -0.762 68.106 68.868 0.000 0.000 1.054 55 T HN 0.457 nan 8.240 nan 0.000 0.567 56 C N 0.453 119.752 119.300 -0.002 0.000 2.410 56 C HA -0.026 4.434 4.460 0.000 0.000 0.281 56 C C 2.611 177.544 174.990 -0.095 0.000 1.318 56 C CA 0.010 59.005 59.018 -0.040 0.000 1.776 56 C CB -1.896 25.766 27.740 -0.129 0.000 1.942 56 C HN 0.837 nan 8.230 nan 0.000 0.508 57 W N 0.748 122.015 121.300 -0.054 0.000 2.342 57 W HA -0.151 4.509 4.660 0.000 0.000 0.297 57 W C 2.342 178.840 176.519 -0.036 0.000 1.213 57 W CA 1.087 58.365 57.345 -0.111 0.000 1.251 57 W CB -1.710 27.650 29.460 -0.167 0.000 1.136 57 W HN 0.489 nan 8.180 nan 0.000 0.526 58 C N 0.299 119.053 119.300 -0.909 0.000 2.505 58 C HA -0.023 4.437 4.460 0.000 0.000 0.279 58 C C 2.799 177.414 174.990 -0.626 0.000 1.316 58 C CA 0.614 59.043 59.018 -0.981 0.000 1.720 58 C CB -1.430 25.349 27.740 -1.602 0.000 2.050 58 C HN 0.308 nan 8.230 nan 0.000 0.493 59 Y N 2.061 122.122 120.300 -0.399 0.000 2.145 59 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 59 Y C 3.009 178.885 175.900 -0.039 0.000 1.145 59 Y CA 2.341 60.344 58.100 -0.162 0.000 1.148 59 Y CB -0.457 37.933 38.460 -0.116 0.000 0.981 59 Y HN 0.494 nan 8.280 nan 0.000 0.507 60 S N -1.560 114.212 115.700 0.119 0.000 2.383 60 S HA -0.173 4.297 4.470 0.000 0.000 0.227 60 S C 2.122 176.838 174.600 0.193 0.000 1.026 60 S CA 1.254 59.547 58.200 0.154 0.000 0.981 60 S CB -0.790 62.511 63.200 0.168 0.000 0.818 60 S HN 0.303 nan 8.310 nan 0.000 0.472 61 S N 0.761 116.586 115.700 0.208 0.000 2.370 61 S HA -0.023 4.447 4.470 0.000 0.000 0.226 61 S C 1.590 176.404 174.600 0.356 0.000 1.033 61 S CA 1.273 59.617 58.200 0.240 0.000 1.011 61 S CB -0.523 62.812 63.200 0.224 0.000 0.852 61 S HN 0.606 nan 8.310 nan 0.000 0.457 62 Y N 1.661 121.995 120.300 0.057 0.000 2.337 62 Y HA 0.150 4.700 4.550 0.000 0.000 0.293 62 Y C 2.807 178.727 175.900 0.033 0.000 1.123 62 Y CA -0.325 57.784 58.100 0.014 0.000 1.201 62 Y CB -1.103 37.318 38.460 -0.066 0.000 1.011 62 Y HN 0.170 nan 8.280 nan 0.000 0.545 63 S N 0.288 116.122 115.700 0.222 0.000 2.370 63 S HA -0.205 4.265 4.470 0.000 0.000 0.226 63 S C 1.906 176.582 174.600 0.126 0.000 1.033 63 S CA 1.405 59.691 58.200 0.143 0.000 1.011 63 S CB -0.699 62.581 63.200 0.133 0.000 0.852 63 S HN 0.486 nan 8.310 nan 0.000 0.457 64 F N 2.254 122.213 119.950 0.016 0.000 2.075 64 F HA -0.039 4.488 4.527 0.000 0.000 0.297 64 F C 1.808 177.584 175.800 -0.040 0.000 1.113 64 F CA 1.319 59.300 58.000 -0.031 0.000 1.218 64 F CB -0.462 38.472 39.000 -0.110 0.000 0.984 64 F HN 0.079 nan 8.300 nan 0.000 0.472 65 L N 0.080 121.244 121.223 -0.099 0.000 2.131 65 L HA -0.187 4.153 4.340 0.000 0.000 0.210 65 L C 2.336 179.062 176.870 -0.241 0.000 1.092 65 L CA 1.589 56.276 54.840 -0.255 0.000 0.759 65 L CB -0.750 41.255 42.059 -0.090 0.000 0.903 65 L HN 0.215 nan 8.230 nan 0.000 0.435 66 E N -0.508 119.608 120.200 -0.140 0.000 2.106 66 E HA -0.161 4.189 4.350 0.000 0.000 0.192 66 E C 2.337 178.876 176.600 -0.102 0.000 0.984 66 E CA 1.248 57.589 56.400 -0.098 0.000 0.806 66 E CB 0.015 29.705 29.700 -0.017 0.000 0.750 66 E HN 0.299 nan 8.360 nan 0.000 0.458 67 S N 0.635 116.256 115.700 -0.131 0.000 2.382 67 S HA -0.146 4.324 4.470 0.000 0.000 0.228 67 S C 1.724 176.209 174.600 -0.192 0.000 1.027 67 S CA 0.797 58.914 58.200 -0.138 0.000 0.991 67 S CB -0.102 63.031 63.200 -0.112 0.000 0.823 67 S HN 0.230 nan 8.310 nan 0.000 0.469 68 E N 1.186 121.204 120.200 -0.302 0.000 2.077 68 E HA -0.079 4.271 4.350 0.000 0.000 0.193 68 E C 2.105 178.608 176.600 -0.161 0.000 0.989 68 E CA 0.760 57.011 56.400 -0.250 0.000 0.800 68 E CB -0.400 29.130 29.700 -0.283 0.000 0.746 68 E HN 0.466 nan 8.360 nan 0.000 0.452 69 L N 0.462 121.585 121.223 -0.166 0.000 2.083 69 L HA -0.177 4.163 4.340 0.000 0.000 0.209 69 L C 2.612 179.450 176.870 -0.053 0.000 1.083 69 L CA 0.717 55.480 54.840 -0.130 0.000 0.752 69 L CB -0.392 41.543 42.059 -0.207 0.000 0.899 69 L HN 0.108 nan 8.230 nan 0.000 0.433 70 L N -0.702 120.491 121.223 -0.049 0.000 2.017 70 L HA -0.168 4.172 4.340 0.000 0.000 0.208 70 L C 2.007 178.832 176.870 -0.074 0.000 1.073 70 L CA 0.719 55.537 54.840 -0.038 0.000 0.745 70 L CB -0.387 41.648 42.059 -0.039 0.000 0.894 70 L HN 0.256 nan 8.230 nan 0.000 0.432 74 K N 0.965 121.379 120.400 0.022 0.000 2.367 74 K HA 0.394 4.714 4.320 0.000 0.000 0.194 74 K C 1.384 178.078 176.600 0.156 0.000 1.027 74 K CA 0.667 57.010 56.287 0.094 0.000 1.075 74 K CB 1.074 33.634 32.500 0.101 0.000 0.845 74 K HN 1.024 nan 8.250 nan 0.000 0.529 75 G N 2.018 110.873 108.800 0.091 0.000 2.660 75 G HA2 -0.271 3.689 3.960 0.000 0.000 0.215 75 G HA3 -0.271 3.689 3.960 0.000 0.000 0.215 75 G C -1.051 173.917 174.900 0.113 0.000 1.345 75 G CA -0.473 44.661 45.100 0.055 0.000 0.877 75 G HN 0.243 nan 8.290 nan 0.000 0.549 76 E N -0.241 119.974 120.200 0.024 0.000 2.200 76 E HA 0.611 4.961 4.350 0.000 0.000 0.283 76 E C -0.969 175.639 176.600 0.014 0.000 1.015 76 E CA -0.615 55.818 56.400 0.054 0.000 0.819 76 E CB 0.528 30.235 29.700 0.012 0.000 1.081 76 E HN 0.434 nan 8.360 nan 0.000 0.397 77 Y N 1.979 122.281 120.300 0.005 0.000 2.562 77 Y HA 0.305 4.855 4.550 0.000 0.000 0.343 77 Y C -0.327 175.573 175.900 0.001 0.000 1.025 77 Y CA -0.980 57.132 58.100 0.019 0.000 1.082 77 Y CB 1.872 40.303 38.460 -0.048 0.000 1.264 77 Y HN 0.447 nan 8.280 nan 0.000 0.478 78 D N 2.391 122.890 120.400 0.164 0.000 2.440 78 D HA 0.336 4.976 4.640 0.000 0.000 0.252 78 D C -1.327 174.992 176.300 0.031 0.000 1.180 78 D CA -0.182 53.870 54.000 0.086 0.000 0.894 78 D CB 0.485 41.329 40.800 0.073 0.000 1.111 78 D HN 0.459 nan 8.370 nan 0.000 0.544 79 L N 1.489 122.690 121.223 -0.037 0.000 2.375 79 L HA 0.343 4.683 4.340 0.000 0.000 0.271 79 L C 0.930 177.790 176.870 -0.017 0.000 1.107 79 L CA -0.811 53.937 54.840 -0.153 0.000 0.806 79 L CB 1.496 43.194 42.059 -0.601 0.000 1.146 79 L HN 0.275 nan 8.230 nan 0.000 0.447 80 S N 1.457 117.157 115.700 0.000 0.000 2.405 80 S HA 0.145 4.615 4.470 0.000 0.000 0.291 80 S C 0.111 174.835 174.600 0.207 0.000 1.137 80 S CA -0.721 57.516 58.200 0.061 0.000 1.061 80 S CB -0.107 63.082 63.200 -0.018 0.000 1.001 80 S HN 0.511 nan 8.310 nan 0.000 0.507 84 T N 0.954 115.531 114.554 0.037 0.000 2.896 84 T HA -0.016 4.334 4.350 0.000 0.000 0.263 84 T C 1.850 176.476 174.700 -0.123 0.000 1.050 84 T CA 1.644 63.716 62.100 -0.046 0.000 1.140 84 T CB -0.263 68.666 68.868 0.100 0.000 0.877 84 T HN 0.130 nan 8.240 nan 0.000 0.457 85 V N 0.967 120.763 119.914 -0.198 0.000 2.287 85 V HA -0.208 3.912 4.120 0.000 0.000 0.248 85 V C 2.012 177.822 176.094 -0.473 0.000 1.053 85 V CA 1.805 63.903 62.300 -0.338 0.000 1.027 85 V CB -0.709 30.915 31.823 -0.333 0.000 0.646 85 V HN 0.538 nan 8.190 nan 0.000 0.447 86 Y N 1.831 121.908 120.300 -0.372 0.000 2.053 86 Y HA -0.340 4.210 4.550 0.000 0.000 0.277 86 Y C 2.352 177.989 175.900 -0.437 0.000 1.159 86 Y CA 2.538 60.444 58.100 -0.323 0.000 1.125 86 Y CB -0.602 37.709 38.460 -0.250 0.000 0.969 86 Y HN 0.352 nan 8.280 nan 0.000 0.492 87 N N -1.005 117.346 118.700 -0.582 0.000 2.166 87 N HA -0.152 4.588 4.740 0.000 0.000 0.186 87 N C 1.652 176.789 175.510 -0.622 0.000 1.019 87 N CA 1.975 54.451 53.050 -0.958 0.000 0.856 87 N CB -0.298 37.082 38.487 -1.844 0.000 0.993 87 N HN 0.350 nan 8.380 nan 0.000 0.426 88 T N 0.006 114.380 114.554 -0.300 0.000 2.746 88 T HA -0.120 4.230 4.350 0.000 0.000 0.267 88 T C 1.199 175.957 174.700 0.098 0.000 1.039 88 T CA 1.025 63.150 62.100 0.041 0.000 1.142 88 T CB -0.353 68.601 68.868 0.144 0.000 0.866 88 T HN 0.239 nan 8.240 nan 0.000 0.444 89 Y N 1.506 121.732 120.300 -0.123 0.000 2.274 89 Y HA 0.074 4.624 4.550 0.000 0.000 0.290 89 Y C 2.222 178.008 175.900 -0.191 0.000 1.145 89 Y CA -0.269 57.743 58.100 -0.146 0.000 1.203 89 Y CB -1.107 37.258 38.460 -0.158 0.000 0.984 89 Y HN 0.214 nan 8.280 nan 0.000 0.533 90 L N -0.584 120.480 121.223 -0.265 0.000 2.083 90 L HA -0.207 4.133 4.340 0.000 0.000 0.209 90 L C 1.922 178.737 176.870 -0.091 0.000 1.083 90 L CA 1.467 56.147 54.840 -0.268 0.000 0.752 90 L CB -0.511 41.285 42.059 -0.440 0.000 0.899 90 L HN 0.066 nan 8.230 nan 0.000 0.433 91 D N -0.214 120.180 120.400 -0.011 0.000 2.149 91 D HA -0.143 4.497 4.640 0.000 0.000 0.201 91 D C 2.266 178.477 176.300 -0.147 0.000 0.972 91 D CA 0.841 54.898 54.000 0.094 0.000 0.835 91 D CB -0.059 40.955 40.800 0.358 0.000 0.966 91 D HN 0.139 nan 8.370 nan 0.000 0.476 92 R N 0.483 120.767 120.500 -0.360 0.000 2.096 92 R HA -0.067 4.274 4.340 0.000 0.000 0.235 92 R C 2.036 178.138 176.300 -0.330 0.000 1.127 92 R CA 1.271 56.800 56.100 -0.951 0.000 0.968 92 R CB -0.062 29.763 30.300 -0.791 0.000 0.861 92 R HN 0.093 nan 8.270 nan 0.000 0.440 93 A N 0.811 123.634 122.820 0.004 0.000 1.902 93 A HA -0.236 4.084 4.320 0.000 0.000 0.217 93 A C 1.784 179.385 177.584 0.028 0.000 1.181 93 A CA 1.972 53.961 52.037 -0.079 0.000 0.623 93 A CB -0.729 18.226 19.000 -0.075 0.000 0.818 93 A HN 0.542 nan 8.150 nan 0.000 0.443 94 D N -0.305 120.175 120.400 0.133 0.000 2.123 94 D HA -0.062 4.578 4.640 0.000 0.000 0.196 94 D C 1.980 178.301 176.300 0.036 0.000 0.992 94 D CA 1.720 55.842 54.000 0.202 0.000 0.833 94 D CB -0.180 40.695 40.800 0.126 0.000 0.954 94 D HN 0.347 nan 8.370 nan 0.000 0.455 95 A N 0.388 123.159 122.820 -0.082 0.000 1.902 95 A HA 0.049 4.369 4.320 0.000 0.000 0.217 95 A C 2.386 179.901 177.584 -0.116 0.000 1.181 95 A CA 2.077 54.064 52.037 -0.083 0.000 0.623 95 A CB -1.093 17.806 19.000 -0.167 0.000 0.818 95 A HN 0.348 nan 8.150 nan 0.000 0.443 96 A N -0.593 122.116 122.820 -0.185 0.000 1.877 96 A HA -0.013 4.307 4.320 0.000 0.000 0.216 96 A C 2.238 179.684 177.584 -0.229 0.000 1.186 96 A CA 1.855 53.783 52.037 -0.182 0.000 0.620 96 A CB -0.914 17.970 19.000 -0.193 0.000 0.822 96 A HN 0.387 nan 8.150 nan 0.000 0.443 97 V N -0.011 119.730 119.914 -0.289 0.000 2.358 97 V HA -0.228 3.893 4.120 0.000 0.000 0.246 97 V C 2.607 178.480 176.094 -0.369 0.000 1.047 97 V CA 2.081 64.132 62.300 -0.414 0.000 1.035 97 V CB -0.794 30.669 31.823 -0.600 0.000 0.658 97 V HN 0.509 nan 8.190 nan 0.000 0.452 98 R N 0.516 120.903 120.500 -0.189 0.000 2.120 98 R HA -0.114 4.226 4.340 0.000 0.000 0.234 98 R C 2.035 178.246 176.300 -0.148 0.000 1.123 98 R CA 1.803 57.816 56.100 -0.145 0.000 0.975 98 R CB -0.537 29.757 30.300 -0.010 0.000 0.866 98 R HN 0.700 nan 8.270 nan 0.000 0.446 99 T N -2.707 111.788 114.554 -0.098 0.000 3.206 99 T HA 0.052 4.402 4.350 0.000 0.000 0.253 99 T C 0.043 174.778 174.700 0.059 0.000 1.042 99 T CA -0.357 61.756 62.100 0.021 0.000 0.931 99 T CB -0.169 68.726 68.868 0.045 0.000 1.029 99 T HN 0.306 nan 8.240 nan 0.000 0.564 100 H N 0.891 119.920 119.070 -0.069 0.000 2.655 100 H HA -0.221 4.335 4.556 0.000 0.000 0.313 100 H C 1.559 176.835 175.328 -0.086 0.000 1.141 100 H CA 1.044 57.038 56.048 -0.089 0.000 1.138 100 H CB -1.809 27.913 29.762 -0.067 0.000 1.446 100 H HN 0.896 nan 8.280 nan 0.000 0.415 101 G N -0.676 108.095 108.800 -0.049 0.000 2.194 101 G HA2 -0.303 3.657 3.960 0.000 0.000 0.236 101 G HA3 -0.303 3.657 3.960 0.000 0.000 0.236 101 G C 0.856 175.741 174.900 -0.026 0.000 0.987 101 G CA 0.586 45.654 45.100 -0.055 0.000 0.635 101 G HN 0.468 nan 8.290 nan 0.000 0.520 102 D N 0.329 120.731 120.400 0.003 0.000 2.084 102 D HA 0.030 4.670 4.640 0.000 0.000 0.194 102 D C 1.745 178.053 176.300 0.014 0.000 0.990 102 D CA 1.227 55.238 54.000 0.017 0.000 0.826 102 D CB -0.223 40.602 40.800 0.042 0.000 0.971 102 D HN 0.386 nan 8.370 nan 0.000 0.453 103 V N 2.282 122.202 119.914 0.010 0.000 2.450 103 V HA 0.017 4.137 4.120 0.000 0.000 0.281 103 V C 0.631 176.685 176.094 -0.066 0.000 1.019 103 V CA -0.274 62.019 62.300 -0.012 0.000 1.062 103 V CB 0.273 32.072 31.823 -0.039 0.000 0.979 103 V HN 0.193 nan 8.190 nan 0.000 0.477 104 S N 5.445 121.111 115.700 -0.057 0.000 2.572 104 S HA 0.410 4.880 4.470 0.000 0.000 0.279 104 S C -0.687 173.850 174.600 -0.105 0.000 1.341 104 S CA -0.449 57.712 58.200 -0.065 0.000 1.043 104 S CB 0.570 63.733 63.200 -0.063 0.000 0.887 104 S HN 0.525 nan 8.310 nan 0.000 0.516 105 F N 2.781 122.599 119.950 -0.221 0.000 2.361 105 F HA 0.591 5.118 4.527 0.000 0.000 0.364 105 F C 0.188 175.851 175.800 -0.229 0.000 1.117 105 F CA 0.031 57.870 58.000 -0.269 0.000 1.071 105 F CB 0.817 39.668 39.000 -0.248 0.000 1.188 105 F HN 0.994 nan 8.300 nan 0.000 0.464 106 S N 3.345 118.578 115.700 -0.780 0.000 2.727 106 S HA 0.311 4.781 4.470 0.000 0.000 0.278 106 S C -0.009 174.209 174.600 -0.635 0.000 1.186 106 S CA -0.854 57.005 58.200 -0.568 0.000 0.836 106 S CB 1.689 64.731 63.200 -0.264 0.000 1.186 106 S HN 0.615 nan 8.310 nan 0.000 0.499 107 Q N 0.056 119.664 119.800 -0.320 0.000 2.389 107 Q HA 0.211 4.551 4.340 0.000 0.000 0.204 107 Q C 1.204 177.400 176.000 0.327 0.000 0.944 107 Q CA 0.716 56.473 55.803 -0.076 0.000 0.908 107 Q CB -0.302 28.497 28.738 0.102 0.000 1.002 107 Q HN 0.770 nan 8.270 nan 0.000 0.493 108 G N -0.159 108.715 108.800 0.124 0.000 2.553 108 G HA2 0.494 4.454 3.960 0.000 0.000 0.278 108 G HA3 0.494 4.454 3.960 0.000 0.000 0.278 108 G C -0.017 174.648 174.900 -0.392 0.000 1.349 108 G CA 0.224 45.391 45.100 0.111 0.000 1.037 108 G HN 0.320 nan 8.290 nan 0.000 0.508 109 G N -1.899 106.404 108.800 -0.829 0.000 2.348 109 G HA2 0.622 4.582 3.960 0.000 0.000 0.296 109 G HA3 0.622 4.582 3.960 0.000 0.000 0.296 109 G C -0.704 173.743 174.900 -0.755 0.000 1.258 109 G CA 0.543 44.879 45.100 -1.273 0.000 0.868 109 G HN 1.689 nan 8.290 nan 0.000 0.488 110 S N -1.480 113.835 115.700 -0.641 0.000 2.661 110 S HA 0.677 5.147 4.470 0.000 0.000 0.285 110 S C 0.436 174.967 174.600 -0.115 0.000 1.138 110 S CA -0.550 57.421 58.200 -0.382 0.000 0.855 110 S CB 1.374 64.375 63.200 -0.333 0.000 1.136 110 S HN 0.537 nan 8.310 nan 0.000 0.484 111 F N 0.214 120.186 119.950 0.036 0.000 2.161 111 F HA 0.016 4.543 4.527 0.000 0.000 0.300 111 F C 2.219 178.061 175.800 0.069 0.000 1.089 111 F CA 1.314 59.343 58.000 0.049 0.000 1.282 111 F CB -1.126 37.855 39.000 -0.030 0.000 1.010 111 F HN 0.803 nan 8.300 nan 0.000 0.485 112 Y N 1.380 121.720 120.300 0.067 0.000 2.274 112 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 112 Y C 2.068 177.960 175.900 -0.015 0.000 1.145 112 Y CA 1.408 59.507 58.100 -0.001 0.000 1.203 112 Y CB -0.726 37.669 38.460 -0.107 0.000 0.984 112 Y HN 0.001 nan 8.280 nan 0.000 0.533 113 D N 0.079 120.353 120.400 -0.209 0.000 2.133 113 D HA -0.218 4.422 4.640 0.000 0.000 0.195 113 D C 2.265 178.585 176.300 0.033 0.000 0.997 113 D CA 1.620 55.474 54.000 -0.242 0.000 0.840 113 D CB -0.490 40.076 40.800 -0.389 0.000 0.947 113 D HN 0.485 nan 8.370 nan 0.000 0.452 114 A N 0.473 123.397 122.820 0.174 0.000 1.897 114 A HA -0.069 4.251 4.320 0.000 0.000 0.215 114 A C 2.438 180.107 177.584 0.143 0.000 1.181 114 A CA 0.720 52.888 52.037 0.217 0.000 0.620 114 A CB -0.623 18.514 19.000 0.227 0.000 0.821 114 A HN 0.183 nan 8.150 nan 0.000 0.443 115 L N -2.184 119.085 121.223 0.077 0.000 2.056 115 L HA -0.156 4.184 4.340 0.000 0.000 0.207 115 L C 2.595 179.406 176.870 -0.099 0.000 1.078 115 L CA 1.719 56.585 54.840 0.043 0.000 0.749 115 L CB -0.718 41.429 42.059 0.146 0.000 0.901 115 L HN 0.587 nan 8.230 nan 0.000 0.433 116 Y N 1.051 121.079 120.300 -0.454 0.000 2.181 116 Y HA -0.072 4.478 4.550 0.000 0.000 0.288 116 Y C 1.802 177.470 175.900 -0.386 0.000 1.146 116 Y CA 0.752 58.530 58.100 -0.536 0.000 1.164 116 Y CB -0.664 37.268 38.460 -0.880 0.000 0.982 116 Y HN 0.040 nan 8.280 nan 0.000 0.515 120 T N 0.199 114.287 114.554 -0.778 0.000 3.004 120 T HA 0.147 4.497 4.350 0.000 0.000 0.243 120 T C 1.402 175.746 174.700 -0.593 0.000 1.020 120 T CA 0.725 62.310 62.100 -0.858 0.000 1.145 120 T CB -0.042 67.918 68.868 -1.514 0.000 0.876 120 T HN -0.046 nan 8.240 nan 0.000 0.449 121 F N 1.258 121.145 119.950 -0.105 0.000 2.678 121 F HA 0.521 5.048 4.527 0.000 0.000 0.291 121 F C 1.728 177.674 175.800 0.244 0.000 1.123 121 F CA 0.018 58.066 58.000 0.081 0.000 1.395 121 F CB -0.458 38.570 39.000 0.048 0.000 1.121 121 F HN 0.390 nan 8.300 nan 0.000 0.592 122 G N 0.800 109.742 108.800 0.236 0.000 2.526 122 G HA2 -0.078 3.882 3.960 0.000 0.000 0.250 122 G HA3 -0.078 3.882 3.960 0.000 0.000 0.250 122 G C -1.369 173.725 174.900 0.324 0.000 1.289 122 G CA -0.803 44.435 45.100 0.230 0.000 0.947 122 G HN 0.140 nan 8.290 nan 0.000 0.517 123 L N -0.398 120.975 121.223 0.250 0.000 2.393 123 L HA 0.838 5.178 4.340 0.000 0.000 0.260 123 L C 0.253 177.079 176.870 -0.073 0.000 1.002 123 L CA -1.186 53.750 54.840 0.159 0.000 0.818 123 L CB 2.272 44.472 42.059 0.236 0.000 1.369 123 L HN 1.383 nan 8.230 nan 0.000 0.412 124 V N -0.523 119.149 119.914 -0.402 0.000 3.007 124 V HA 0.712 4.832 4.120 0.000 0.000 0.311 124 V C -2.810 172.882 176.094 -0.670 0.000 1.120 124 V CA -2.401 59.406 62.300 -0.821 0.000 0.980 124 V CB 2.011 33.138 31.823 -1.161 0.000 1.033 124 V HN 0.471 nan 8.190 nan 0.000 0.429 125 P HA 0.237 nan 4.420 nan 0.000 0.271 125 P C 0.605 177.691 177.300 -0.357 0.000 1.218 125 P CA 0.157 62.907 63.100 -0.584 0.000 0.780 125 P CB 0.896 32.170 31.700 -0.711 0.000 0.901 126 E N 3.007 123.106 120.200 -0.168 0.000 2.108 126 E HA -0.300 4.050 4.350 0.000 0.000 0.203 126 E C 1.534 178.073 176.600 -0.102 0.000 1.022 126 E CA 2.086 58.434 56.400 -0.087 0.000 0.823 126 E CB -0.485 29.206 29.700 -0.014 0.000 0.744 126 E HN 0.539 nan 8.360 nan 0.000 0.456 127 E N 0.526 120.666 120.200 -0.100 0.000 2.265 127 E HA -0.148 4.202 4.350 0.000 0.000 0.196 127 E C 0.309 176.832 176.600 -0.129 0.000 0.996 127 E CA 0.690 57.043 56.400 -0.079 0.000 0.832 127 E CB -0.209 29.471 29.700 -0.033 0.000 0.756 127 E HN 0.279 nan 8.360 nan 0.000 0.491 131 P HA 0.308 nan 4.420 nan 0.000 0.268 131 P C 0.196 177.486 177.300 -0.016 0.000 1.205 131 P CA 0.502 63.660 63.100 0.097 0.000 0.771 131 P CB 0.645 32.439 31.700 0.156 0.000 0.858 136 A N -0.411 122.399 122.820 -0.017 0.000 2.872 136 A HA -0.176 4.144 4.320 0.000 0.000 0.273 136 A C -0.320 177.276 177.584 0.020 0.000 1.442 136 A CA 1.748 53.788 52.037 0.005 0.000 0.801 136 A CB -1.952 17.074 19.000 0.043 0.000 1.031 136 A HN 0.548 nan 8.150 nan 0.000 0.582 137 D N -2.000 118.380 120.400 -0.033 0.000 2.533 137 D HA 0.710 5.350 4.640 0.000 0.000 0.247 137 D C 1.318 177.596 176.300 -0.036 0.000 1.056 137 D CA 0.533 54.544 54.000 0.018 0.000 1.054 137 D CB 1.304 42.189 40.800 0.142 0.000 1.400 137 D HN 0.513 nan 8.370 nan 0.000 0.533 138 T N -2.494 112.066 114.554 0.011 0.000 3.040 138 T HA 0.425 4.775 4.350 0.000 0.000 0.266 138 T C 0.460 175.182 174.700 0.038 0.000 1.005 138 T CA -0.117 61.989 62.100 0.009 0.000 0.906 138 T CB 0.011 68.891 68.868 0.020 0.000 1.082 138 T HN 0.140 nan 8.240 nan 0.000 0.531 139 L N 0.923 122.184 121.223 0.064 0.000 2.354 139 L HA 0.596 4.936 4.340 0.000 0.000 0.264 139 L C -0.243 176.715 176.870 0.146 0.000 1.008 139 L CA -1.243 53.647 54.840 0.084 0.000 0.819 139 L CB 2.274 44.370 42.059 0.062 0.000 1.339 139 L HN -0.047 nan 8.230 nan 0.000 0.420 140 S N 1.809 117.579 115.700 0.117 0.000 2.549 140 S HA 0.142 4.613 4.470 0.000 0.000 0.283 140 S C -0.209 174.456 174.600 0.109 0.000 1.320 140 S CA -0.136 58.139 58.200 0.125 0.000 1.058 140 S CB 0.085 63.164 63.200 -0.202 0.000 0.882 140 S HN 0.516 nan 8.310 nan 0.000 0.498 141 N N 1.252 120.113 118.700 0.269 0.000 2.577 141 N HA 0.190 4.930 4.740 0.000 0.000 0.275 141 N C -0.906 174.688 175.510 0.139 0.000 1.091 141 N CA -0.404 52.687 53.050 0.068 0.000 0.843 141 N CB 0.583 39.066 38.487 -0.007 0.000 1.295 141 N HN 0.720 nan 8.380 nan 0.000 0.530 142 H N 1.340 120.421 119.070 0.020 0.000 2.505 142 H HA 0.161 4.717 4.556 0.000 0.000 0.286 142 H C 0.648 175.928 175.328 -0.081 0.000 1.072 142 H CA -0.104 55.948 56.048 0.006 0.000 1.141 142 H CB 0.833 30.661 29.762 0.111 0.000 1.550 142 H HN 0.429 nan 8.280 nan 0.000 0.547 143 T N 0.315 114.876 114.554 0.011 0.000 2.777 143 T HA -0.187 4.163 4.350 0.000 0.000 0.266 143 T C 1.876 176.513 174.700 -0.104 0.000 1.040 143 T CA 1.387 63.461 62.100 -0.044 0.000 1.141 143 T CB 0.142 68.982 68.868 -0.046 0.000 0.868 143 T HN 0.522 nan 8.240 nan 0.000 0.444 144 E N 0.492 120.602 120.200 -0.150 0.000 2.072 144 E HA -0.090 4.260 4.350 0.000 0.000 0.190 144 E C 2.203 178.541 176.600 -0.436 0.000 0.982 144 E CA 0.567 56.838 56.400 -0.214 0.000 0.803 144 E CB -0.178 29.445 29.700 -0.129 0.000 0.755 144 E HN 0.259 nan 8.360 nan 0.000 0.453 145 L N 0.967 121.805 121.223 -0.642 0.000 2.013 145 L HA -0.202 4.138 4.340 0.000 0.000 0.212 145 L C 2.247 178.878 176.870 -0.398 0.000 1.073 145 L CA 2.111 56.478 54.840 -0.788 0.000 0.753 145 L CB -0.791 40.926 42.059 -0.569 0.000 0.890 145 L HN 0.028 nan 8.230 nan 0.000 0.432 146 S N -0.366 115.200 115.700 -0.223 0.000 2.368 146 S HA -0.108 4.362 4.470 0.000 0.000 0.224 146 S C 2.087 176.622 174.600 -0.108 0.000 1.029 146 S CA 1.018 59.142 58.200 -0.127 0.000 0.988 146 S CB -0.595 62.549 63.200 -0.093 0.000 0.838 146 S HN 0.714 nan 8.310 nan 0.000 0.462 147 A N 1.428 124.170 122.820 -0.131 0.000 1.883 147 A HA -0.067 4.253 4.320 0.000 0.000 0.217 147 A C 2.119 179.639 177.584 -0.107 0.000 1.186 147 A CA 1.293 53.269 52.037 -0.102 0.000 0.624 147 A CB -0.727 18.215 19.000 -0.096 0.000 0.822 147 A HN 0.455 nan 8.150 nan 0.000 0.444 148 L N -0.467 120.661 121.223 -0.158 0.000 2.044 148 L HA -0.141 4.200 4.340 0.000 0.000 0.205 148 L C 3.062 179.857 176.870 -0.124 0.000 1.075 148 L CA 1.865 56.624 54.840 -0.136 0.000 0.747 148 L CB -0.855 41.103 42.059 -0.168 0.000 0.903 148 L HN 0.650 nan 8.230 nan 0.000 0.435 149 T N -4.192 110.276 114.554 -0.144 0.000 2.857 149 T HA -0.123 4.227 4.350 0.000 0.000 0.266 149 T C 1.457 176.090 174.700 -0.112 0.000 1.048 149 T CA 1.029 63.060 62.100 -0.116 0.000 1.139 149 T CB -0.348 68.472 68.868 -0.079 0.000 0.874 149 T HN 0.155 nan 8.240 nan 0.000 0.455 150 D N 2.697 123.111 120.400 0.024 0.000 2.123 150 D HA 0.125 4.765 4.640 0.000 0.000 0.196 150 D C 1.494 177.747 176.300 -0.078 0.000 0.992 150 D CA 1.217 55.243 54.000 0.043 0.000 0.833 150 D CB -0.789 40.042 40.800 0.052 0.000 0.954 150 D HN 0.682 nan 8.370 nan 0.000 0.455 154 A N 0.617 123.292 122.820 -0.243 0.000 1.933 154 A HA 0.035 4.355 4.320 0.000 0.000 0.218 154 A C 2.167 179.647 177.584 -0.173 0.000 1.175 154 A CA 2.625 54.555 52.037 -0.177 0.000 0.628 154 A CB -0.556 18.375 19.000 -0.114 0.000 0.814 154 A HN 0.990 nan 8.150 nan 0.000 0.444 155 A N -0.454 122.264 122.820 -0.169 0.000 2.015 155 A HA 0.010 4.330 4.320 0.000 0.000 0.219 155 A C 1.958 179.434 177.584 -0.180 0.000 1.163 155 A CA 1.526 53.478 52.037 -0.142 0.000 0.646 155 A CB -0.339 18.594 19.000 -0.112 0.000 0.806 155 A HN 0.425 nan 8.150 nan 0.000 0.448 156 I N -0.742 119.661 120.570 -0.278 0.000 2.364 156 I HA -0.035 4.135 4.170 0.000 0.000 0.241 156 I C 2.875 178.785 176.117 -0.345 0.000 1.082 156 I CA 1.333 62.408 61.300 -0.375 0.000 1.401 156 I CB -1.637 35.946 38.000 -0.695 0.000 1.126 156 I HN 0.308 nan 8.210 nan 0.000 0.429 157 A N 0.599 123.196 122.820 -0.373 0.000 1.969 157 A HA -0.131 4.189 4.320 0.000 0.000 0.218 157 A C 2.065 179.564 177.584 -0.141 0.000 1.169 157 A CA 1.403 53.259 52.037 -0.301 0.000 0.635 157 A CB -0.271 18.545 19.000 -0.308 0.000 0.810 157 A HN 0.393 nan 8.150 nan 0.000 0.445 158 K N -0.978 119.348 120.400 -0.124 0.000 2.413 158 K HA 0.227 4.548 4.320 0.000 0.000 0.204 158 K C 0.915 177.478 176.600 -0.061 0.000 1.041 158 K CA 0.211 56.457 56.287 -0.068 0.000 1.082 158 K CB 0.926 33.384 32.500 -0.070 0.000 0.871 158 K HN 0.384 nan 8.250 nan 0.000 0.535 159 G N 0.843 109.597 108.800 -0.077 0.000 2.543 159 G HA2 0.122 4.082 3.960 0.000 0.000 0.267 159 G HA3 0.122 4.082 3.960 0.000 0.000 0.267 159 G C 0.122 174.995 174.900 -0.045 0.000 1.406 159 G CA -0.381 44.681 45.100 -0.064 0.000 1.048 159 G HN 0.013 nan 8.290 nan 0.000 0.548 160 K N -0.686 119.689 120.400 -0.042 0.000 2.399 160 K HA 0.264 4.584 4.320 0.000 0.000 0.204 160 K C 0.193 176.777 176.600 -0.026 0.000 1.023 160 K CA -0.192 56.076 56.287 -0.031 0.000 1.127 160 K CB 0.219 32.702 32.500 -0.029 0.000 0.856 160 K HN 0.185 nan 8.250 nan 0.000 0.514 161 L N 1.761 122.963 121.223 -0.034 0.000 2.462 161 L HA 0.068 4.408 4.340 0.000 0.000 0.272 161 L C 1.443 178.307 176.870 -0.011 0.000 1.166 161 L CA -0.055 54.769 54.840 -0.027 0.000 0.880 161 L CB 0.409 42.442 42.059 -0.043 0.000 1.142 161 L HN 0.060 nan 8.230 nan 0.000 0.473 162 R N 2.138 122.636 120.500 -0.003 0.000 2.237 162 R HA 0.149 4.489 4.340 0.000 0.000 0.195 162 R C 0.244 176.553 176.300 0.016 0.000 0.956 162 R CA 0.370 56.474 56.100 0.006 0.000 1.029 162 R CB 0.263 30.564 30.300 0.001 0.000 0.972 162 R HN 0.481 nan 8.270 nan 0.000 0.493 163 K N 1.099 121.508 120.400 0.015 0.000 2.652 163 K HA 0.274 4.594 4.320 0.000 0.000 0.249 163 K C -1.038 175.581 176.600 0.032 0.000 0.986 163 K CA -0.300 56.003 56.287 0.026 0.000 0.867 163 K CB 1.090 33.603 32.500 0.023 0.000 1.201 163 K HN -0.096 nan 8.250 nan 0.000 0.450 164 L N 3.361 124.613 121.223 0.048 0.000 2.417 164 L HA 0.229 4.569 4.340 0.000 0.000 0.268 164 L C 0.589 177.514 176.870 0.091 0.000 1.158 164 L CA -0.405 54.483 54.840 0.081 0.000 0.819 164 L CB 0.845 42.984 42.059 0.134 0.000 1.112 164 L HN 0.537 nan 8.230 nan 0.000 0.458 165 Q N 1.333 121.191 119.800 0.096 0.000 2.299 165 Q HA 0.386 4.726 4.340 0.000 0.000 0.246 165 Q C -0.482 175.556 176.000 0.063 0.000 0.935 165 Q CA -0.312 55.532 55.803 0.068 0.000 0.887 165 Q CB 1.692 30.463 28.738 0.055 0.000 1.223 165 Q HN 0.776 nan 8.270 nan 0.000 0.439 166 S N -0.019 115.704 115.700 0.037 0.000 2.588 166 S HA 0.479 4.949 4.470 0.000 0.000 0.275 166 S C -1.005 173.601 174.600 0.011 0.000 1.130 166 S CA -1.137 57.074 58.200 0.019 0.000 0.855 166 S CB 1.577 64.789 63.200 0.020 0.000 1.116 166 S HN 0.641 nan 8.310 nan 0.000 0.472 167 D N 0.050 120.450 120.400 0.000 0.000 2.478 167 D HA 0.263 4.903 4.640 0.000 0.000 0.274 167 D C 0.855 177.156 176.300 0.003 0.000 1.234 167 D CA -0.610 53.390 54.000 0.001 0.000 1.069 167 D CB 0.057 40.855 40.800 -0.004 0.000 1.113 167 D HN 0.563 nan 8.370 nan 0.000 0.571 168 E N -0.838 119.365 120.200 0.004 0.000 2.347 168 E HA -0.079 4.271 4.350 0.000 0.000 0.196 168 E C 0.447 177.050 176.600 0.005 0.000 1.008 168 E CA 0.530 56.933 56.400 0.005 0.000 0.852 168 E CB -0.263 29.441 29.700 0.006 0.000 0.783 168 E HN 0.398 nan 8.360 nan 0.000 0.505 169 N N 1.532 120.233 118.700 0.002 0.000 2.276 169 N HA 0.006 4.746 4.740 0.000 0.000 0.212 169 N C -0.246 175.264 175.510 0.000 0.000 1.127 169 N CA -0.018 53.034 53.050 0.002 0.000 0.834 169 N CB 0.290 38.778 38.487 0.001 0.000 1.014 169 N HN 0.063 nan 8.380 nan 0.000 0.491 170 N N -0.509 118.192 118.700 0.001 0.000 2.753 170 N HA -0.188 4.552 4.740 0.000 0.000 0.251 170 N C 0.134 175.638 175.510 -0.011 0.000 1.097 170 N CA 0.918 53.969 53.050 0.001 0.000 0.786 170 N CB -1.450 37.042 38.487 0.007 0.000 1.137 170 N HN 0.410 nan 8.380 nan 0.000 0.566 174 W N 1.472 122.753 121.300 -0.032 0.000 2.374 174 W HA -0.068 4.592 4.660 0.000 0.000 0.288 174 W C 1.412 177.900 176.519 -0.052 0.000 1.218 174 W CA 1.281 58.598 57.345 -0.048 0.000 1.245 174 W CB -0.671 28.749 29.460 -0.068 0.000 1.126 174 W HN 0.166 nan 8.180 nan 0.000 0.545 175 K N 1.108 120.866 120.400 -1.070 0.000 2.097 175 K HA -0.127 4.193 4.320 0.000 0.000 0.205 175 K C 2.206 178.573 176.600 -0.388 0.000 1.050 175 K CA 1.830 57.508 56.287 -1.015 0.000 0.938 175 K CB -0.214 31.657 32.500 -1.049 0.000 0.718 175 K HN 0.103 nan 8.250 nan 0.000 0.442 176 K N 0.568 120.817 120.400 -0.253 0.000 2.057 176 K HA -0.108 4.212 4.320 0.000 0.000 0.207 176 K C 2.250 178.832 176.600 -0.031 0.000 1.049 176 K CA 1.225 57.449 56.287 -0.105 0.000 0.931 176 K CB -0.154 32.305 32.500 -0.069 0.000 0.714 176 K HN 0.114 nan 8.250 nan 0.000 0.440 177 A N 1.141 123.958 122.820 -0.005 0.000 1.877 177 A HA -0.132 4.188 4.320 0.000 0.000 0.216 177 A C 2.401 180.033 177.584 0.081 0.000 1.186 177 A CA 1.532 53.601 52.037 0.053 0.000 0.620 177 A CB -0.700 18.350 19.000 0.084 0.000 0.822 177 A HN 0.075 nan 8.150 nan 0.000 0.443 178 V N -0.224 119.744 119.914 0.090 0.000 2.427 178 V HA -0.191 3.929 4.120 0.000 0.000 0.248 178 V C 3.018 179.239 176.094 0.213 0.000 1.051 178 V CA 1.757 64.150 62.300 0.154 0.000 1.048 178 V CB -1.192 30.733 31.823 0.169 0.000 0.666 178 V HN 0.620 nan 8.190 nan 0.000 0.456 179 A N 0.223 123.086 122.820 0.072 0.000 1.877 179 A HA -0.116 4.204 4.320 0.000 0.000 0.216 179 A C 2.441 180.159 177.584 0.224 0.000 1.186 179 A CA 2.091 54.187 52.037 0.097 0.000 0.620 179 A CB -0.830 18.185 19.000 0.025 0.000 0.822 179 A HN 0.553 nan 8.150 nan 0.000 0.443 180 A N -0.620 122.289 122.820 0.148 0.000 1.933 180 A HA 0.007 4.327 4.320 0.000 0.000 0.218 180 A C 2.220 179.907 177.584 0.172 0.000 1.175 180 A CA 1.813 53.933 52.037 0.139 0.000 0.628 180 A CB -0.886 18.165 19.000 0.085 0.000 0.814 180 A HN 0.402 nan 8.150 nan 0.000 0.444 181 V N -0.642 119.377 119.914 0.176 0.000 2.358 181 V HA -0.262 3.858 4.120 0.000 0.000 0.246 181 V C 2.323 178.565 176.094 0.247 0.000 1.047 181 V CA 2.372 64.783 62.300 0.186 0.000 1.035 181 V CB -1.124 30.759 31.823 0.101 0.000 0.658 181 V HN 0.711 nan 8.190 nan 0.000 0.452 182 H N -0.116 119.096 119.070 0.236 0.000 2.387 182 H HA -0.141 4.415 4.556 0.000 0.000 0.299 182 H C 2.478 178.015 175.328 0.349 0.000 1.090 182 H CA 1.768 57.997 56.048 0.302 0.000 1.332 182 H CB -0.044 29.872 29.762 0.258 0.000 1.386 182 H HN 0.475 nan 8.280 nan 0.000 0.516 183 Q N -0.127 119.924 119.800 0.419 0.000 2.119 183 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 183 Q C 2.231 178.305 176.000 0.122 0.000 0.972 183 Q CA 1.206 57.128 55.803 0.200 0.000 0.847 183 Q CB 0.003 28.812 28.738 0.118 0.000 0.903 183 Q HN 0.516 nan 8.270 nan 0.000 0.433 184 I N -0.540 120.105 120.570 0.125 0.000 2.286 184 I HA -0.287 3.883 4.170 0.000 0.000 0.248 184 I C 1.435 177.489 176.117 -0.106 0.000 1.115 184 I CA 1.362 62.653 61.300 -0.016 0.000 1.392 184 I CB -0.040 37.926 38.000 -0.057 0.000 1.065 184 I HN 0.197 nan 8.210 nan 0.000 0.418 185 Y N -0.754 119.612 120.300 0.111 0.000 2.476 185 Y HA 0.129 4.679 4.550 0.000 0.000 0.283 185 Y C 1.998 178.013 175.900 0.192 0.000 1.109 185 Y CA 0.574 58.779 58.100 0.175 0.000 1.246 185 Y CB 0.141 38.658 38.460 0.095 0.000 1.068 185 Y HN -0.003 nan 8.280 nan 0.000 0.552 186 L N -1.710 119.667 121.223 0.256 0.000 2.537 186 L HA 0.454 4.794 4.340 0.000 0.000 0.224 186 L C 0.730 177.638 176.870 0.064 0.000 1.065 186 L CA 0.442 55.389 54.840 0.178 0.000 0.860 186 L CB 0.265 42.457 42.059 0.222 0.000 1.086 186 L HN 0.241 nan 8.230 nan 0.000 0.482 187 G N -0.009 108.803 108.800 0.021 0.000 2.440 187 G HA2 -0.077 3.883 3.960 0.000 0.000 0.684 187 G HA3 -0.077 3.883 3.960 0.000 0.000 0.684 187 G C -1.092 173.730 174.900 -0.130 0.000 1.309 187 G CA -0.961 44.109 45.100 -0.050 0.000 0.931 187 G HN -0.236 nan 8.290 nan 0.000 0.612 188 V N 2.993 122.840 119.914 -0.112 0.000 2.385 188 V HA 0.474 4.594 4.120 0.000 0.000 0.269 188 V C -1.169 174.840 176.094 -0.141 0.000 1.043 188 V CA -0.812 61.408 62.300 -0.133 0.000 0.906 188 V CB 1.128 32.915 31.823 -0.059 0.000 0.995 188 V HN 0.723 nan 8.190 nan 0.000 0.467 189 P HA 0.258 nan 4.420 nan 0.000 0.271 189 P C -2.531 174.799 177.300 0.051 0.000 1.216 189 P CA -1.134 61.949 63.100 -0.028 0.000 0.771 189 P CB 0.170 31.860 31.700 -0.017 0.000 0.864 190 P HA 0.225 nan 4.420 nan 0.000 0.279 190 P C 0.381 177.781 177.300 0.166 0.000 1.239 190 P CA -0.113 63.039 63.100 0.086 0.000 0.789 190 P CB 1.608 33.342 31.700 0.057 0.000 0.933 191 E N 1.147 121.435 120.200 0.147 0.000 2.140 191 E HA 0.025 4.375 4.350 0.000 0.000 0.191 191 E C 0.273 176.953 176.600 0.135 0.000 0.973 191 E CA 0.807 57.293 56.400 0.142 0.000 0.829 191 E CB 0.243 30.001 29.700 0.097 0.000 0.781 191 E HN 0.466 nan 8.360 nan 0.000 0.466 192 K N 0.255 120.736 120.400 0.134 0.000 2.477 192 K HA 0.458 4.778 4.320 0.000 0.000 0.255 192 K C -0.912 175.791 176.600 0.172 0.000 0.952 192 K CA -0.641 55.673 56.287 0.045 0.000 0.826 192 K CB 2.377 34.877 32.500 -0.001 0.000 1.331 192 K HN -0.087 nan 8.250 nan 0.000 0.437 193 F N -2.503 117.462 119.950 0.024 0.000 2.741 193 F HA 0.477 5.004 4.527 0.000 0.000 0.313 193 F C -1.003 174.845 175.800 0.079 0.000 1.153 193 F CA -0.972 57.038 58.000 0.016 0.000 0.931 193 F CB 1.417 40.388 39.000 -0.048 0.000 1.335 193 F HN 0.190 nan 8.300 nan 0.000 0.460 194 T N 1.505 116.231 114.554 0.287 0.000 2.797 194 T HA 0.472 4.822 4.350 0.000 0.000 0.279 194 T C -2.105 172.838 174.700 0.405 0.000 0.991 194 T CA -0.384 61.851 62.100 0.226 0.000 0.979 194 T CB 0.880 69.815 68.868 0.110 0.000 0.943 194 T HN 0.660 nan 8.240 nan 0.000 0.444 195 Y N 2.576 123.053 120.300 0.295 0.000 2.331 195 Y HA 0.341 4.891 4.550 0.000 0.000 0.326 195 Y C 0.096 176.145 175.900 0.247 0.000 1.020 195 Y CA -1.164 57.098 58.100 0.271 0.000 1.136 195 Y CB 0.853 39.501 38.460 0.312 0.000 1.157 195 Y HN 0.724 nan 8.280 nan 0.000 0.444 196 K N 4.895 125.123 120.400 -0.287 0.000 3.278 196 K HA -0.235 4.085 4.320 0.000 0.000 0.270 196 K C 0.897 177.468 176.600 -0.049 0.000 0.955 196 K CA 1.092 57.231 56.287 -0.246 0.000 0.723 196 K CB -1.572 30.691 32.500 -0.396 0.000 1.382 196 K HN 1.389 nan 8.250 nan 0.000 0.461 197 G N -0.365 108.427 108.800 -0.014 0.000 2.179 197 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 197 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 197 G C -0.017 174.874 174.900 -0.016 0.000 0.977 197 G CA 0.810 45.904 45.100 -0.012 0.000 0.641 197 G HN 0.362 nan 8.290 nan 0.000 0.533 198 K N 0.551 120.956 120.400 0.008 0.000 2.316 198 K HA 0.484 4.804 4.320 0.000 0.000 0.251 198 K C -0.539 175.912 176.600 -0.248 0.000 0.934 198 K CA -0.679 55.518 56.287 -0.151 0.000 0.802 198 K CB 1.573 33.931 32.500 -0.235 0.000 1.171 198 K HN 0.224 nan 8.250 nan 0.000 0.426 199 E N 2.633 122.626 120.200 -0.345 0.000 2.259 199 E HA 0.185 4.535 4.350 0.000 0.000 0.281 199 E C -1.423 174.825 176.600 -0.585 0.000 1.027 199 E CA -0.292 55.910 56.400 -0.329 0.000 0.838 199 E CB 0.594 30.172 29.700 -0.202 0.000 1.066 199 E HN 0.348 nan 8.360 nan 0.000 0.401 200 Y N 0.822 120.854 120.300 -0.446 0.000 2.576 200 Y HA 0.296 4.846 4.550 0.000 0.000 0.346 200 Y C 0.470 175.981 175.900 -0.649 0.000 1.018 200 Y CA -0.869 56.925 58.100 -0.510 0.000 1.050 200 Y CB 2.080 40.191 38.460 -0.582 0.000 1.280 200 Y HN 0.532 nan 8.280 nan 0.000 0.474 201 T N -2.394 112.093 114.554 -0.112 0.000 2.936 201 T HA 0.355 4.705 4.350 0.000 0.000 0.282 201 T C -2.351 172.432 174.700 0.139 0.000 1.003 201 T CA -2.317 59.771 62.100 -0.020 0.000 1.005 201 T CB 1.817 70.728 68.868 0.072 0.000 1.097 201 T HN 0.256 nan 8.240 nan 0.000 0.532 202 P HA -0.047 nan 4.420 nan 0.000 0.216 202 P C 1.503 178.984 177.300 0.300 0.000 1.150 202 P CA 1.012 64.272 63.100 0.266 0.000 0.837 202 P CB 0.100 31.882 31.700 0.138 0.000 0.786 203 K N 0.214 120.771 120.400 0.262 0.000 2.026 203 K HA -0.130 4.190 4.320 0.000 0.000 0.208 203 K C 2.184 178.954 176.600 0.283 0.000 1.048 203 K CA 2.130 58.576 56.287 0.266 0.000 0.929 203 K CB -0.429 32.186 32.500 0.192 0.000 0.713 203 K HN 0.142 nan 8.250 nan 0.000 0.439 204 S N -0.113 115.729 115.700 0.237 0.000 2.402 204 S HA -0.140 4.330 4.470 0.000 0.000 0.229 204 S C 1.901 176.683 174.600 0.304 0.000 1.021 204 S CA 0.595 58.938 58.200 0.239 0.000 0.974 204 S CB -0.557 62.769 63.200 0.209 0.000 0.800 204 S HN 0.394 nan 8.310 nan 0.000 0.484 205 F N 2.035 122.053 119.950 0.113 0.000 2.134 205 F HA 0.042 4.569 4.527 0.000 0.000 0.299 205 F C 1.863 177.626 175.800 -0.060 0.000 1.097 205 F CA 1.029 58.930 58.000 -0.165 0.000 1.264 205 F CB -0.709 38.197 39.000 -0.156 0.000 1.001 205 F HN 0.297 nan 8.300 nan 0.000 0.479 206 F N 1.442 121.379 119.950 -0.022 0.000 2.102 206 F HA -0.164 4.363 4.527 0.000 0.000 0.298 206 F C 2.205 177.920 175.800 -0.140 0.000 1.105 206 F CA 2.142 60.072 58.000 -0.118 0.000 1.239 206 F CB -0.903 38.097 39.000 0.001 0.000 0.991 206 F HN 0.059 nan 8.300 nan 0.000 0.474 207 E N 0.046 120.062 120.200 -0.306 0.000 2.118 207 E HA -0.228 4.122 4.350 0.000 0.000 0.195 207 E C 2.354 178.759 176.600 -0.325 0.000 0.992 207 E CA 1.652 57.829 56.400 -0.372 0.000 0.804 207 E CB -0.360 29.295 29.700 -0.075 0.000 0.741 207 E HN 0.553 nan 8.360 nan 0.000 0.458 208 S N 0.390 115.952 115.700 -0.231 0.000 2.447 208 S HA -0.154 4.316 4.470 0.000 0.000 0.233 208 S C 2.128 176.562 174.600 -0.277 0.000 1.006 208 S CA 1.481 59.579 58.200 -0.170 0.000 0.957 208 S CB -0.624 62.546 63.200 -0.050 0.000 0.773 208 S HN 0.385 nan 8.310 nan 0.000 0.507 209 T N -2.364 111.909 114.554 -0.468 0.000 2.951 209 T HA 0.316 4.666 4.350 0.000 0.000 0.268 209 T C 1.884 176.371 174.700 -0.354 0.000 1.073 209 T CA 1.131 62.940 62.100 -0.484 0.000 1.134 209 T CB -1.038 67.446 68.868 -0.641 0.000 0.884 209 T HN 1.288 nan 8.240 nan 0.000 0.479 210 G N 1.273 109.849 108.800 -0.373 0.000 2.189 210 G HA2 -0.240 3.720 3.960 0.000 0.000 0.267 210 G HA3 -0.240 3.720 3.960 0.000 0.000 0.267 210 G C 0.038 174.804 174.900 -0.222 0.000 0.975 210 G CA 0.347 45.288 45.100 -0.265 0.000 0.644 210 G HN 0.671 nan 8.290 nan 0.000 0.537 211 L N 0.024 121.084 121.223 -0.272 0.000 2.461 211 L HA 0.433 4.773 4.340 0.000 0.000 0.272 211 L C 0.719 177.631 176.870 0.068 0.000 1.197 211 L CA 0.352 55.179 54.840 -0.023 0.000 0.836 211 L CB 0.643 42.748 42.059 0.077 0.000 1.105 211 L HN 0.098 nan 8.230 nan 0.000 0.477 212 K N 1.601 122.134 120.400 0.222 0.000 2.443 212 K HA 0.414 4.734 4.320 0.000 0.000 0.252 212 K C 0.358 177.152 176.600 0.324 0.000 0.933 212 K CA -0.560 55.872 56.287 0.242 0.000 0.792 212 K CB 2.011 34.570 32.500 0.098 0.000 1.185 212 K HN 0.614 nan 8.250 nan 0.000 0.425 213 A N 1.571 124.579 122.820 0.313 0.000 1.940 213 A HA -0.190 4.130 4.320 0.000 0.000 0.219 213 A C 1.970 179.709 177.584 0.259 0.000 1.176 213 A CA 2.350 54.579 52.037 0.320 0.000 0.631 213 A CB -0.603 18.519 19.000 0.203 0.000 0.814 213 A HN 0.781 nan 8.150 nan 0.000 0.446 214 S N -0.279 115.502 115.700 0.135 0.000 2.507 214 S HA -0.120 4.350 4.470 0.000 0.000 0.235 214 S C 0.975 175.523 174.600 -0.087 0.000 0.988 214 S CA 1.218 59.447 58.200 0.048 0.000 0.944 214 S CB -0.390 62.830 63.200 0.033 0.000 0.762 214 S HN 0.493 nan 8.310 nan 0.000 0.526 215 D N 0.339 120.601 120.400 -0.230 0.000 2.348 215 D HA 0.114 4.754 4.640 0.000 0.000 0.216 215 D C -0.471 175.258 176.300 -0.951 0.000 0.970 215 D CA 0.684 54.259 54.000 -0.708 0.000 0.889 215 D CB -0.059 40.140 40.800 -1.002 0.000 0.912 215 D HN 0.518 nan 8.370 nan 0.000 0.524 216 Y N -0.433 119.815 120.300 -0.086 0.000 2.409 216 Y HA 0.412 4.962 4.550 0.000 0.000 0.339 216 Y C 0.334 176.245 175.900 0.017 0.000 1.033 216 Y CA -1.373 56.722 58.100 -0.009 0.000 1.094 216 Y CB 1.795 40.326 38.460 0.118 0.000 1.210 216 Y HN -0.332 nan 8.280 nan 0.000 0.456 217 V N -0.818 119.183 119.914 0.146 0.000 2.735 217 V HA 0.727 4.847 4.120 0.000 0.000 0.310 217 V C -0.360 175.808 176.094 0.125 0.000 1.061 217 V CA -0.924 61.461 62.300 0.141 0.000 0.913 217 V CB 1.685 33.544 31.823 0.061 0.000 1.005 217 V HN 0.705 nan 8.190 nan 0.000 0.428 218 S N 3.720 119.505 115.700 0.143 0.000 2.508 218 S HA 0.826 5.296 4.470 0.000 0.000 0.284 218 S C -0.694 173.989 174.600 0.137 0.000 1.192 218 S CA -0.535 57.722 58.200 0.096 0.000 1.070 218 S CB 0.287 63.507 63.200 0.033 0.000 1.004 218 S HN 0.708 nan 8.310 nan 0.000 0.493 219 L N 3.192 124.503 121.223 0.147 0.000 2.370 219 L HA 0.725 5.065 4.340 0.000 0.000 0.266 219 L C 0.194 177.185 176.870 0.201 0.000 1.002 219 L CA -0.648 54.323 54.840 0.219 0.000 0.818 219 L CB 2.383 44.635 42.059 0.323 0.000 1.325 219 L HN 0.669 nan 8.230 nan 0.000 0.418 220 T N -0.513 114.006 114.554 -0.059 0.000 2.681 220 T HA 0.570 4.920 4.350 0.000 0.000 0.296 220 T C -1.625 172.610 174.700 -0.776 0.000 1.157 220 T CA -0.419 61.411 62.100 -0.449 0.000 1.025 220 T CB 1.981 70.723 68.868 -0.209 0.000 1.441 220 T HN 0.495 nan 8.240 nan 0.000 0.504 221 S N 1.166 116.294 115.700 -0.954 0.000 2.511 221 S HA 0.675 5.145 4.470 0.000 0.000 0.233 221 S C -2.132 172.076 174.600 -0.653 0.000 1.104 221 S CA -0.445 57.354 58.200 -0.669 0.000 1.129 221 S CB -0.147 62.564 63.200 -0.814 0.000 1.159 221 S HN 0.521 nan 8.310 nan 0.000 0.451 222 Y N 0.510 120.860 120.300 0.084 0.000 2.615 222 Y HA 0.436 4.986 4.550 0.000 0.000 0.341 222 Y C 1.304 177.176 175.900 -0.046 0.000 1.089 222 Y CA -0.783 57.374 58.100 0.094 0.000 1.049 222 Y CB 1.856 40.438 38.460 0.203 0.000 1.296 222 Y HN 0.491 nan 8.280 nan 0.000 0.470 223 T N -4.129 110.520 114.554 0.159 0.000 3.054 223 T HA 0.001 4.351 4.350 0.000 0.000 0.255 223 T C 0.779 175.384 174.700 -0.158 0.000 1.035 223 T CA 0.388 62.391 62.100 -0.162 0.000 0.941 223 T CB -0.349 68.476 68.868 -0.072 0.000 1.026 223 T HN 0.792 nan 8.240 nan 0.000 0.533 224 H N 0.218 119.150 119.070 -0.231 0.000 2.547 224 H HA 0.230 4.786 4.556 0.000 0.000 0.266 224 H C -0.058 174.834 175.328 -0.726 0.000 0.988 224 H CA 0.057 55.868 56.048 -0.394 0.000 1.147 224 H CB -0.301 29.256 29.762 -0.342 0.000 1.365 224 H HN 0.487 nan 8.280 nan 0.000 0.589 225 H N 0.287 118.911 119.070 -0.743 0.000 2.865 225 H HA 0.354 4.910 4.556 0.000 0.000 0.372 225 H C -2.575 172.459 175.328 -0.490 0.000 1.173 225 H CA -1.937 53.720 56.048 -0.652 0.000 1.147 225 H CB 2.335 31.492 29.762 -1.008 0.000 1.805 225 H HN 0.135 nan 8.280 nan 0.000 0.553 226 P HA 0.026 nan 4.420 nan 0.000 0.272 226 P C -0.249 176.944 177.300 -0.180 0.000 1.223 226 P CA -0.085 62.880 63.100 -0.226 0.000 0.784 226 P CB 0.343 32.003 31.700 -0.067 0.000 0.923 227 F N 1.306 121.197 119.950 -0.098 0.000 2.496 227 F HA 0.101 4.628 4.527 0.000 0.000 0.344 227 F C 1.051 176.744 175.800 -0.177 0.000 1.155 227 F CA 0.602 58.430 58.000 -0.287 0.000 1.302 227 F CB -0.669 37.973 39.000 -0.598 0.000 1.159 227 F HN 0.423 nan 8.300 nan 0.000 0.595 228 Y N -1.828 118.668 120.300 0.327 0.000 4.668 228 Y HA -0.255 4.295 4.550 0.000 0.000 0.234 228 Y C 0.648 176.669 175.900 0.203 0.000 1.056 228 Y CA 0.095 58.331 58.100 0.227 0.000 2.025 228 Y CB -2.807 35.755 38.460 0.169 0.000 1.613 228 Y HN 0.636 nan 8.280 nan 0.000 0.653 229 T N -3.049 111.662 114.554 0.262 0.000 2.927 229 T HA 0.761 5.111 4.350 0.000 0.000 0.286 229 T C -0.240 174.520 174.700 0.101 0.000 1.040 229 T CA -1.066 61.135 62.100 0.168 0.000 1.010 229 T CB 2.706 71.642 68.868 0.112 0.000 1.177 229 T HN 0.175 nan 8.240 nan 0.000 0.546 230 Q N 0.374 120.149 119.800 -0.041 0.000 2.274 230 Q HA 0.684 5.024 4.340 0.000 0.000 0.260 230 Q C -1.225 174.723 176.000 -0.086 0.000 0.974 230 Q CA -0.857 54.812 55.803 -0.223 0.000 0.876 230 Q CB 1.774 30.244 28.738 -0.447 0.000 1.297 230 Q HN 0.737 nan 8.270 nan 0.000 0.446 231 F N -0.595 119.149 119.950 -0.344 0.000 2.686 231 F HA 0.711 5.238 4.527 0.000 0.000 0.311 231 F C -3.002 172.607 175.800 -0.318 0.000 1.128 231 F CA -2.837 54.920 58.000 -0.405 0.000 0.946 231 F CB 0.978 39.491 39.000 -0.812 0.000 1.336 231 F HN 0.239 nan 8.300 nan 0.000 0.457 232 P HA 0.311 nan 4.420 nan 0.000 0.293 232 P C -0.637 176.645 177.300 -0.029 0.000 1.313 232 P CA -0.155 62.835 63.100 -0.183 0.000 0.787 232 P CB 1.690 33.364 31.700 -0.043 0.000 0.910 233 L N 3.417 124.526 121.223 -0.189 0.000 2.578 233 L HA -0.078 4.262 4.340 0.000 0.000 0.279 233 L C 0.849 177.822 176.870 0.173 0.000 1.227 233 L CA 0.491 55.372 54.840 0.068 0.000 0.900 233 L CB 0.053 42.090 42.059 -0.037 0.000 1.144 233 L HN 0.382 nan 8.230 nan 0.000 0.496 234 E N 5.259 125.644 120.200 0.309 0.000 2.110 234 E HA 0.241 4.591 4.350 0.000 0.000 0.300 234 E C -0.502 176.201 176.600 0.171 0.000 1.278 234 E CA 0.058 56.599 56.400 0.235 0.000 1.365 234 E CB -0.245 29.607 29.700 0.252 0.000 1.283 234 E HN 0.381 nan 8.360 nan 0.000 0.490 235 I N -3.353 117.289 120.570 0.119 0.000 2.828 235 I HA 0.310 4.480 4.170 0.000 0.000 0.302 235 I C 0.792 176.933 176.117 0.039 0.000 1.101 235 I CA -1.097 60.243 61.300 0.067 0.000 1.031 235 I CB 2.094 40.128 38.000 0.058 0.000 1.231 235 I HN -0.087 nan 8.210 nan 0.000 0.427 236 Q N 1.049 120.859 119.800 0.018 0.000 2.124 236 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 236 Q C 0.585 176.624 176.000 0.064 0.000 0.977 236 Q CA 1.803 57.625 55.803 0.032 0.000 0.850 236 Q CB -0.016 28.718 28.738 -0.008 0.000 0.901 236 Q HN 0.685 nan 8.270 nan 0.000 0.429 237 D N 0.005 120.407 120.400 0.003 0.000 2.355 237 D HA -0.055 4.585 4.640 0.000 0.000 0.218 237 D C 0.363 176.565 176.300 -0.163 0.000 1.004 237 D CA 0.420 54.407 54.000 -0.022 0.000 0.880 237 D CB -0.132 40.591 40.800 -0.129 0.000 0.911 237 D HN 0.072 nan 8.370 nan 0.000 0.528 238 N N 1.355 119.963 118.700 -0.152 0.000 2.758 238 N HA -0.029 4.711 4.740 0.000 0.000 0.293 238 N C 1.224 176.543 175.510 -0.318 0.000 1.273 238 N CA -0.413 52.471 53.050 -0.277 0.000 1.022 238 N CB -0.328 38.065 38.487 -0.156 0.000 1.334 238 N HN 0.246 nan 8.380 nan 0.000 0.519 239 W N -0.375 120.763 121.300 -0.269 0.000 2.525 239 W HA 0.033 4.693 4.660 0.000 0.000 0.259 239 W C 0.549 176.635 176.519 -0.723 0.000 1.253 239 W CA -0.151 56.958 57.345 -0.394 0.000 1.262 239 W CB -0.426 28.892 29.460 -0.236 0.000 1.122 239 W HN 0.172 nan 8.180 nan 0.000 0.607 240 R N 0.156 119.970 120.500 -1.143 0.000 2.307 240 R HA -0.085 4.255 4.340 0.000 0.000 0.199 240 R C 0.048 176.026 176.300 -0.538 0.000 1.000 240 R CA 0.836 56.433 56.100 -0.839 0.000 1.023 240 R CB -0.711 29.107 30.300 -0.804 0.000 0.908 240 R HN 0.219 nan 8.270 nan 0.000 0.473 241 H N -1.684 117.265 119.070 -0.201 0.000 2.770 241 H HA -0.121 4.435 4.556 0.000 0.000 0.309 241 H C 0.682 175.856 175.328 -0.256 0.000 1.206 241 H CA 0.691 56.642 56.048 -0.162 0.000 1.147 241 H CB -2.093 27.616 29.762 -0.087 0.000 1.422 241 H HN 0.440 nan 8.280 nan 0.000 0.420 245 Y N 1.993 122.207 120.300 -0.142 0.000 2.319 245 Y HA 0.426 4.976 4.550 0.000 0.000 0.328 245 Y C 0.788 176.678 175.900 -0.018 0.000 1.133 245 Y CA -0.095 57.979 58.100 -0.042 0.000 1.265 245 Y CB 0.668 39.141 38.460 0.020 0.000 1.218 245 Y HN 0.566 nan 8.280 nan 0.000 0.508 246 N N 3.638 122.463 118.700 0.208 0.000 2.425 246 N HA 0.441 5.181 4.740 0.000 0.000 0.268 246 N C -1.625 173.985 175.510 0.167 0.000 0.991 246 N CA -0.229 52.942 53.050 0.202 0.000 0.931 246 N CB 0.474 39.155 38.487 0.323 0.000 1.130 246 N HN 0.602 nan 8.380 nan 0.000 0.493 247 L N 3.997 125.258 121.223 0.065 0.000 2.354 247 L HA 0.629 4.969 4.340 0.000 0.000 0.269 247 L C -2.133 174.539 176.870 -0.329 0.000 1.005 247 L CA -2.287 52.496 54.840 -0.096 0.000 0.819 247 L CB 2.499 44.610 42.059 0.087 0.000 1.311 247 L HN 0.420 nan 8.230 nan 0.000 0.423 248 P HA -0.004 nan 4.420 nan 0.000 0.269 248 P C 0.471 177.596 177.300 -0.292 0.000 1.215 248 P CA -0.379 62.126 63.100 -0.991 0.000 0.780 248 P CB 0.746 31.851 31.700 -0.991 0.000 0.898 249 L N 2.424 123.549 121.223 -0.163 0.000 2.013 249 L HA -0.204 4.136 4.340 0.000 0.000 0.212 249 L C 1.560 178.477 176.870 0.077 0.000 1.073 249 L CA 2.136 56.973 54.840 -0.005 0.000 0.753 249 L CB -1.220 40.822 42.059 -0.028 0.000 0.890 249 L HN 0.285 nan 8.230 nan 0.000 0.432 250 D N -0.545 119.876 120.400 0.036 0.000 2.117 250 D HA -0.179 4.461 4.640 0.000 0.000 0.197 250 D C 2.075 178.439 176.300 0.107 0.000 0.987 250 D CA 1.379 55.433 54.000 0.089 0.000 0.829 250 D CB -0.002 40.852 40.800 0.090 0.000 0.961 250 D HN 0.543 nan 8.370 nan 0.000 0.460 251 E N -0.246 120.002 120.200 0.080 0.000 2.106 251 E HA -0.102 4.248 4.350 0.000 0.000 0.192 251 E C 0.965 177.676 176.600 0.185 0.000 0.984 251 E CA -0.057 56.409 56.400 0.110 0.000 0.806 251 E CB -0.032 29.725 29.700 0.095 0.000 0.750 251 E HN 0.149 nan 8.360 nan 0.000 0.458 255 V N 1.390 121.349 119.914 0.075 0.000 2.343 255 V HA -0.216 3.904 4.120 0.000 0.000 0.247 255 V C 1.892 177.962 176.094 -0.040 0.000 1.051 255 V CA 1.951 64.241 62.300 -0.017 0.000 1.036 255 V CB -0.512 31.252 31.823 -0.097 0.000 0.654 255 V HN 0.165 nan 8.190 nan 0.000 0.451 256 F N 0.840 120.668 119.950 -0.203 0.000 2.069 256 F HA -0.188 4.339 4.527 0.000 0.000 0.298 256 F C 2.297 178.069 175.800 -0.046 0.000 1.113 256 F CA 2.072 59.927 58.000 -0.241 0.000 1.214 256 F CB -0.721 38.021 39.000 -0.431 0.000 0.978 256 F HN 0.204 nan 8.300 nan 0.000 0.474 257 D N -0.561 120.003 120.400 0.274 0.000 2.117 257 D HA -0.168 4.472 4.640 0.000 0.000 0.198 257 D C 1.954 178.336 176.300 0.137 0.000 0.982 257 D CA 1.132 55.269 54.000 0.228 0.000 0.828 257 D CB -0.633 40.279 40.800 0.186 0.000 0.967 257 D HN 0.152 nan 8.370 nan 0.000 0.464 258 N N 0.249 119.006 118.700 0.094 0.000 2.120 258 N HA -0.129 4.611 4.740 0.000 0.000 0.188 258 N C 1.559 177.111 175.510 0.069 0.000 1.024 258 N CA 1.584 54.672 53.050 0.063 0.000 0.852 258 N CB -0.127 38.376 38.487 0.026 0.000 1.003 258 N HN 0.095 nan 8.380 nan 0.000 0.424 259 A N 0.846 123.692 122.820 0.043 0.000 1.851 259 A HA -0.122 4.198 4.320 0.000 0.000 0.216 259 A C 2.098 179.794 177.584 0.185 0.000 1.195 259 A CA 1.368 53.451 52.037 0.077 0.000 0.622 259 A CB -0.785 18.212 19.000 -0.005 0.000 0.831 259 A HN 0.312 nan 8.150 nan 0.000 0.444 260 I N 0.746 121.400 120.570 0.140 0.000 2.179 260 I HA -0.199 3.971 4.170 0.000 0.000 0.242 260 I C 1.725 177.917 176.117 0.125 0.000 1.088 260 I CA 1.369 62.754 61.300 0.140 0.000 1.357 260 I CB -1.691 36.398 38.000 0.149 0.000 1.051 260 I HN 0.334 nan 8.210 nan 0.000 0.409 261 N N 0.638 119.409 118.700 0.118 0.000 2.381 261 N HA -0.096 4.644 4.740 0.000 0.000 0.182 261 N C 1.527 177.094 175.510 0.096 0.000 1.025 261 N CA 1.522 54.627 53.050 0.092 0.000 0.888 261 N CB -0.220 38.314 38.487 0.079 0.000 0.965 261 N HN 0.513 nan 8.380 nan 0.000 0.438 262 T N -3.898 110.745 114.554 0.148 0.000 3.145 262 T HA 0.429 4.779 4.350 0.000 0.000 0.255 262 T C 1.130 175.913 174.700 0.138 0.000 1.039 262 T CA 0.249 62.453 62.100 0.173 0.000 0.928 262 T CB 0.444 69.454 68.868 0.237 0.000 1.029 262 T HN 0.214 nan 8.240 nan 0.000 0.554 263 G N 0.368 109.213 108.800 0.074 0.000 2.159 263 G HA2 -0.188 3.772 3.960 0.000 0.000 0.227 263 G HA3 -0.188 3.772 3.960 0.000 0.000 0.227 263 G C -0.275 174.493 174.900 -0.219 0.000 0.986 263 G CA -0.410 44.629 45.100 -0.102 0.000 0.651 263 G HN 0.580 nan 8.290 nan 0.000 0.523 264 Y N 1.121 121.429 120.300 0.014 0.000 2.403 264 Y HA 0.666 5.216 4.550 0.000 0.000 0.323 264 Y C 1.198 177.136 175.900 0.063 0.000 1.226 264 Y CA 0.137 58.253 58.100 0.026 0.000 1.235 264 Y CB 1.510 39.994 38.460 0.041 0.000 1.248 264 Y HN 0.296 nan 8.280 nan 0.000 0.489 265 T N -1.031 113.673 114.554 0.250 0.000 2.919 265 T HA 0.828 5.178 4.350 0.000 0.000 0.282 265 T C -0.802 174.107 174.700 0.348 0.000 1.020 265 T CA -0.790 61.460 62.100 0.251 0.000 0.994 265 T CB 1.241 70.247 68.868 0.230 0.000 1.180 265 T HN 0.442 nan 8.240 nan 0.000 0.566 266 I N 0.707 121.411 120.570 0.223 0.000 2.499 266 I HA 0.545 4.715 4.170 0.000 0.000 0.288 266 I C 0.014 176.056 176.117 -0.125 0.000 1.048 266 I CA -1.419 59.869 61.300 -0.021 0.000 1.062 266 I CB 1.977 39.823 38.000 -0.256 0.000 1.238 266 I HN 0.936 nan 8.210 nan 0.000 0.426 267 A N 5.824 128.259 122.820 -0.643 0.000 2.347 267 A HA 0.298 4.618 4.320 0.000 0.000 0.287 267 A C -1.314 175.984 177.584 -0.477 0.000 1.199 267 A CA 0.004 51.518 52.037 -0.871 0.000 0.851 267 A CB -0.056 17.811 19.000 -1.888 0.000 1.118 267 A HN 0.710 nan 8.150 nan 0.000 0.525 268 W N 3.452 124.645 121.300 -0.178 0.000 2.362 268 W HA 0.581 5.241 4.660 0.000 0.000 0.316 268 W C 0.066 176.784 176.519 0.332 0.000 1.024 268 W CA -1.090 56.308 57.345 0.088 0.000 1.270 268 W CB 1.289 30.802 29.460 0.088 0.000 1.273 268 W HN 0.799 nan 8.180 nan 0.000 0.424 269 G N 3.625 112.533 108.800 0.179 0.000 2.347 269 G HA2 0.495 4.455 3.960 0.000 0.000 0.314 269 G HA3 0.495 4.455 3.960 0.000 0.000 0.314 269 G C -1.241 173.425 174.900 -0.390 0.000 1.126 269 G CA -0.355 44.667 45.100 -0.130 0.000 0.929 269 G HN 0.424 nan 8.290 nan 0.000 0.441 270 S N 1.086 116.437 115.700 -0.581 0.000 2.588 270 S HA 0.414 4.885 4.470 0.000 0.000 0.275 270 S C -1.393 173.039 174.600 -0.280 0.000 1.130 270 S CA -0.777 57.115 58.200 -0.513 0.000 0.855 270 S CB 2.056 64.638 63.200 -1.030 0.000 1.116 270 S HN 0.586 nan 8.310 nan 0.000 0.472 271 D N 2.003 122.308 120.400 -0.159 0.000 2.348 271 D HA 0.228 4.868 4.640 0.000 0.000 0.253 271 D C 0.943 177.211 176.300 -0.053 0.000 1.161 271 D CA -0.102 53.838 54.000 -0.101 0.000 0.876 271 D CB 1.320 42.075 40.800 -0.077 0.000 1.160 271 D HN 0.455 nan 8.370 nan 0.000 0.459 272 V N 1.154 120.984 119.914 -0.140 0.000 3.380 272 V HA 0.184 4.304 4.120 0.000 0.000 0.307 272 V C 0.637 176.681 176.094 -0.084 0.000 1.434 272 V CA -0.025 62.109 62.300 -0.276 0.000 1.075 272 V CB -0.342 30.832 31.823 -1.082 0.000 0.954 272 V HN 0.475 nan 8.190 nan 0.000 0.444 273 S N 1.222 116.926 115.700 0.007 0.000 4.087 273 S HA 0.531 5.001 4.470 0.000 0.000 0.213 273 S C -0.138 174.552 174.600 0.150 0.000 1.415 273 S CA -0.284 57.956 58.200 0.066 0.000 0.893 273 S CB -0.447 62.765 63.200 0.021 0.000 1.529 273 S HN 0.628 nan 8.310 nan 0.000 0.457 274 E N 1.006 121.362 120.200 0.260 0.000 2.356 274 E HA 0.266 4.616 4.350 0.000 0.000 0.275 274 E C 0.524 177.320 176.600 0.327 0.000 0.904 274 E CA -0.483 56.103 56.400 0.311 0.000 0.757 274 E CB 1.909 31.884 29.700 0.458 0.000 1.232 274 E HN 0.478 nan 8.360 nan 0.000 0.442 275 S N 0.547 116.408 115.700 0.268 0.000 2.419 275 S HA -0.140 4.330 4.470 0.000 0.000 0.235 275 S C 1.727 176.493 174.600 0.277 0.000 1.019 275 S CA 1.328 59.673 58.200 0.241 0.000 0.982 275 S CB -0.296 63.019 63.200 0.192 0.000 0.789 275 S HN 0.655 nan 8.310 nan 0.000 0.490 276 G N 0.381 109.384 108.800 0.339 0.000 2.443 276 G HA2 0.001 3.961 3.960 0.000 0.000 0.219 276 G HA3 0.001 3.961 3.960 0.000 0.000 0.219 276 G C 0.246 175.321 174.900 0.292 0.000 1.131 276 G CA -0.005 45.301 45.100 0.344 0.000 0.775 276 G HN 0.535 nan 8.290 nan 0.000 0.547 277 F N 3.132 123.215 119.950 0.220 0.000 2.421 277 F HA 0.478 5.005 4.527 0.000 0.000 0.358 277 F C 0.772 176.721 175.800 0.248 0.000 1.115 277 F CA -0.663 57.433 58.000 0.159 0.000 1.160 277 F CB 0.915 40.019 39.000 0.173 0.000 1.123 277 F HN 0.014 nan 8.300 nan 0.000 0.508 278 T N 1.875 116.419 114.554 -0.016 0.000 2.950 278 T HA 0.529 4.879 4.350 0.000 0.000 0.288 278 T C 1.033 175.890 174.700 0.261 0.000 1.035 278 T CA -0.313 61.877 62.100 0.151 0.000 1.028 278 T CB 1.622 70.549 68.868 0.098 0.000 1.109 278 T HN 0.677 nan 8.240 nan 0.000 0.514 279 R N 0.357 121.020 120.500 0.273 0.000 2.189 279 R HA 0.061 4.401 4.340 0.000 0.000 0.218 279 R C 1.409 177.778 176.300 0.115 0.000 1.074 279 R CA 1.804 58.093 56.100 0.315 0.000 0.991 279 R CB -1.611 28.812 30.300 0.204 0.000 0.883 279 R HN 1.000 nan 8.270 nan 0.000 0.457 280 D N -2.823 117.570 120.400 -0.010 0.000 2.352 280 D HA 0.296 4.936 4.640 0.000 0.000 0.236 280 D C 0.980 177.084 176.300 -0.326 0.000 1.148 280 D CA 0.510 54.419 54.000 -0.153 0.000 0.844 280 D CB 0.127 40.895 40.800 -0.054 0.000 0.933 280 D HN 0.455 nan 8.370 nan 0.000 0.507 281 G N -0.807 107.598 108.800 -0.659 0.000 2.136 281 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 281 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 281 G C -0.012 174.529 174.900 -0.598 0.000 0.989 281 G CA 0.200 44.546 45.100 -1.256 0.000 0.682 281 G HN 0.436 nan 8.290 nan 0.000 0.522 282 V N -0.376 119.344 119.914 -0.324 0.000 2.789 282 V HA 0.884 5.004 4.120 0.000 0.000 0.311 282 V C 0.188 176.180 176.094 -0.170 0.000 1.073 282 V CA -0.434 61.752 62.300 -0.190 0.000 0.921 282 V CB 2.044 33.671 31.823 -0.327 0.000 1.009 282 V HN 1.361 nan 8.190 nan 0.000 0.426 283 A N 3.947 126.687 122.820 -0.132 0.000 2.310 283 A HA 0.879 5.199 4.320 0.000 0.000 0.304 283 A C -0.503 176.999 177.584 -0.136 0.000 1.231 283 A CA -0.449 51.393 52.037 -0.326 0.000 0.799 283 A CB 1.175 19.789 19.000 -0.643 0.000 1.162 283 A HN 1.372 nan 8.150 nan 0.000 0.486 287 D N 1.411 121.874 120.400 0.104 0.000 2.393 287 D HA 0.201 4.841 4.640 0.000 0.000 0.232 287 D C -0.279 176.064 176.300 0.071 0.000 1.192 287 D CA 0.259 54.306 54.000 0.078 0.000 0.882 287 D CB 0.619 41.459 40.800 0.067 0.000 1.038 287 D HN 0.123 nan 8.370 nan 0.000 0.499 297 S N 0.657 116.347 115.700 -0.017 0.000 2.531 297 S HA 0.268 4.738 4.470 0.000 0.000 0.279 297 S C 0.701 175.287 174.600 -0.023 0.000 1.305 297 S CA -0.328 57.869 58.200 -0.005 0.000 1.058 297 S CB 0.746 63.954 63.200 0.013 0.000 0.899 297 S HN 0.480 nan 8.310 nan 0.000 0.493 301 H N -0.647 118.300 119.070 -0.206 0.000 2.321 301 H HA -0.164 4.392 4.556 0.000 0.000 0.300 301 H C 1.664 176.760 175.328 -0.386 0.000 1.087 301 H CA 2.393 58.194 56.048 -0.412 0.000 1.319 301 H CB -0.088 29.242 29.762 -0.721 0.000 1.379 301 H HN 0.723 nan 8.280 nan 0.000 0.501 302 W N 0.535 121.885 121.300 0.082 0.000 2.770 302 W HA 0.139 4.799 4.660 0.000 0.000 0.256 302 W C 1.279 177.790 176.519 -0.014 0.000 1.291 302 W CA -0.316 57.050 57.345 0.035 0.000 1.396 302 W CB 0.350 29.865 29.460 0.091 0.000 1.114 302 W HN 0.056 nan 8.180 nan 0.000 0.637 303 L N -0.520 120.791 121.223 0.147 0.000 2.740 303 L HA 0.592 4.932 4.340 0.000 0.000 0.217 303 L C 1.171 178.055 176.870 0.023 0.000 1.869 303 L CA -0.781 54.111 54.840 0.087 0.000 2.863 303 L CB -1.058 41.055 42.059 0.091 0.000 2.720 303 L HN -0.416 nan 8.230 nan 0.000 0.700 311 K N 0.266 120.688 120.400 0.037 0.000 3.192 311 K HA -0.153 4.167 4.320 0.000 0.000 0.278 311 K C 1.271 177.902 176.600 0.051 0.000 1.164 311 K CA 1.412 57.717 56.287 0.030 0.000 0.816 311 K CB -3.257 29.241 32.500 -0.002 0.000 1.256 311 K HN 0.712 nan 8.250 nan 0.000 0.497 312 L N -0.551 120.721 121.223 0.081 0.000 2.056 312 L HA -0.095 4.245 4.340 0.000 0.000 0.207 312 L C 1.860 178.829 176.870 0.165 0.000 1.078 312 L CA 1.852 56.760 54.840 0.113 0.000 0.749 312 L CB -0.015 42.115 42.059 0.119 0.000 0.901 312 L HN 0.692 nan 8.230 nan 0.000 0.433 313 N N -1.788 117.020 118.700 0.181 0.000 2.187 313 N HA 0.015 4.755 4.740 0.000 0.000 0.212 313 N C 1.273 176.986 175.510 0.339 0.000 1.152 313 N CA 0.857 54.063 53.050 0.260 0.000 0.872 313 N CB 0.546 39.164 38.487 0.218 0.000 1.025 313 N HN 0.315 nan 8.380 nan 0.000 0.514 314 T N -2.991 111.690 114.554 0.211 0.000 2.985 314 T HA 0.129 4.479 4.350 0.000 0.000 0.254 314 T C 0.626 175.218 174.700 -0.180 0.000 1.021 314 T CA -0.035 62.155 62.100 0.149 0.000 0.957 314 T CB 0.325 69.230 68.868 0.062 0.000 1.047 314 T HN 0.083 nan 8.240 nan 0.000 0.511 315 K N -0.321 119.840 120.400 -0.397 0.000 2.522 315 K HA 0.725 5.046 4.320 0.000 0.000 0.275 315 K C -3.782 172.390 176.600 -0.714 0.000 1.006 315 K CA -1.971 53.807 56.287 -0.848 0.000 0.890 315 K CB 0.083 32.339 32.500 -0.407 0.000 1.475 315 K HN -0.082 nan 8.250 nan 0.000 0.441 316 P HA 0.257 nan 4.420 nan 0.000 0.267 316 P C -0.909 176.391 177.300 -0.001 0.000 1.205 316 P CA 0.137 63.184 63.100 -0.088 0.000 0.765 316 P CB 0.406 32.074 31.700 -0.052 0.000 0.828 317 Q N 3.199 123.068 119.800 0.114 0.000 2.456 317 Q HA 0.435 4.775 4.340 0.000 0.000 0.283 317 Q C -2.498 173.562 176.000 0.099 0.000 1.084 317 Q CA -2.149 53.707 55.803 0.088 0.000 0.801 317 Q CB 1.344 30.146 28.738 0.107 0.000 1.434 317 Q HN 0.318 nan 8.270 nan 0.000 0.419 318 P HA 0.048 nan 4.420 nan 0.000 0.267 318 P C -0.604 176.750 177.300 0.090 0.000 1.205 318 P CA -0.016 63.121 63.100 0.062 0.000 0.765 318 P CB 0.752 32.476 31.700 0.041 0.000 0.828 319 Q N 1.673 121.532 119.800 0.099 0.000 2.230 319 Q HA 0.261 4.601 4.340 0.000 0.000 0.248 319 Q C -0.014 176.073 176.000 0.145 0.000 0.915 319 Q CA -0.744 55.143 55.803 0.141 0.000 0.900 319 Q CB 1.466 30.307 28.738 0.172 0.000 1.229 319 Q HN 0.329 nan 8.270 nan 0.000 0.439 320 K N 2.087 122.564 120.400 0.128 0.000 2.349 320 K HA 0.057 4.377 4.320 0.000 0.000 0.288 320 K C -1.205 175.479 176.600 0.140 0.000 1.058 320 K CA -0.022 56.320 56.287 0.092 0.000 0.953 320 K CB 0.422 32.921 32.500 -0.001 0.000 0.997 320 K HN 0.546 nan 8.250 nan 0.000 0.477 321 W N 8.459 129.732 121.300 -0.046 0.000 2.288 321 W HA 0.238 4.898 4.660 0.000 0.000 0.325 321 W C -0.402 176.085 176.519 -0.052 0.000 1.019 321 W CA -1.220 56.104 57.345 -0.036 0.000 1.403 321 W CB 0.364 29.815 29.460 -0.016 0.000 1.226 321 W HN 0.750 nan 8.180 nan 0.000 0.391 322 C N 3.988 123.117 119.300 -0.286 0.000 2.657 322 C HA 0.595 5.055 4.460 0.000 0.000 0.404 322 C C 1.203 176.093 174.990 -0.167 0.000 1.291 322 C CA -0.154 58.722 59.018 -0.236 0.000 2.218 322 C CB 0.117 27.688 27.740 -0.282 0.000 2.687 322 C HN 0.684 nan 8.230 nan 0.000 0.634 323 T N -0.044 114.480 114.554 -0.050 0.000 2.847 323 T HA 0.249 4.599 4.350 0.000 0.000 0.279 323 T C 0.772 175.487 174.700 0.026 0.000 0.984 323 T CA 0.242 62.344 62.100 0.003 0.000 0.988 323 T CB 0.938 69.831 68.868 0.041 0.000 1.040 323 T HN 0.883 nan 8.240 nan 0.000 0.528 324 Q N 0.869 120.698 119.800 0.049 0.000 2.096 324 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 324 Q C 2.359 178.428 176.000 0.115 0.000 0.982 324 Q CA 2.310 58.165 55.803 0.086 0.000 0.850 324 Q CB -1.034 27.781 28.738 0.129 0.000 0.901 324 Q HN 0.917 nan 8.270 nan 0.000 0.422 325 A N 0.087 122.967 122.820 0.100 0.000 1.898 325 A HA -0.202 4.118 4.320 0.000 0.000 0.216 325 A C 1.898 179.550 177.584 0.113 0.000 1.181 325 A CA 1.615 53.710 52.037 0.098 0.000 0.620 325 A CB -0.551 18.492 19.000 0.072 0.000 0.819 325 A HN 0.545 nan 8.150 nan 0.000 0.442 326 E N -0.769 119.498 120.200 0.111 0.000 2.077 326 E HA -0.197 4.153 4.350 0.000 0.000 0.193 326 E C 2.286 179.060 176.600 0.290 0.000 0.989 326 E CA 1.162 57.654 56.400 0.152 0.000 0.800 326 E CB -0.171 29.573 29.700 0.072 0.000 0.746 326 E HN 0.610 nan 8.360 nan 0.000 0.452 327 R N 0.905 121.573 120.500 0.279 0.000 2.081 327 R HA -0.235 4.105 4.340 0.000 0.000 0.235 327 R C 2.332 178.793 176.300 0.268 0.000 1.131 327 R CA 1.748 58.028 56.100 0.300 0.000 0.960 327 R CB -0.035 30.375 30.300 0.183 0.000 0.856 327 R HN 0.033 nan 8.270 nan 0.000 0.436 328 Q N 0.629 120.579 119.800 0.251 0.000 2.084 328 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 328 Q C 1.976 178.079 176.000 0.173 0.000 0.978 328 Q CA 1.508 57.472 55.803 0.268 0.000 0.844 328 Q CB -0.365 28.494 28.738 0.201 0.000 0.898 328 Q HN 0.373 nan 8.270 nan 0.000 0.426 329 L N 0.136 121.438 121.223 0.133 0.000 2.042 329 L HA -0.077 4.263 4.340 0.000 0.000 0.210 329 L C 2.054 178.964 176.870 0.067 0.000 1.076 329 L CA 2.350 57.236 54.840 0.075 0.000 0.749 329 L CB -1.100 41.007 42.059 0.081 0.000 0.893 329 L HN 0.249 nan 8.230 nan 0.000 0.432 330 A N -1.682 121.206 122.820 0.114 0.000 1.972 330 A HA -0.265 4.055 4.320 0.000 0.000 0.219 330 A C 2.261 179.882 177.584 0.060 0.000 1.169 330 A CA 1.703 53.773 52.037 0.055 0.000 0.635 330 A CB -1.069 17.887 19.000 -0.073 0.000 0.810 330 A HN 0.648 nan 8.150 nan 0.000 0.446 331 Y N 0.973 121.254 120.300 -0.030 0.000 2.263 331 Y HA -0.107 4.443 4.550 0.000 0.000 0.292 331 Y C 1.586 177.408 175.900 -0.131 0.000 1.130 331 Y CA 1.632 59.673 58.100 -0.098 0.000 1.179 331 Y CB -0.121 38.206 38.460 -0.223 0.000 0.998 331 Y HN 0.327 nan 8.280 nan 0.000 0.532 332 D N -0.097 120.170 120.400 -0.222 0.000 2.183 332 D HA -0.141 4.499 4.640 0.000 0.000 0.203 332 D C 1.302 177.422 176.300 -0.301 0.000 0.969 332 D CA 1.464 55.268 54.000 -0.327 0.000 0.842 332 D CB -0.433 40.243 40.800 -0.208 0.000 0.957 332 D HN 0.583 nan 8.370 nan 0.000 0.484 333 N N -0.793 117.798 118.700 -0.182 0.000 2.230 333 N HA -0.122 4.618 4.740 0.000 0.000 0.202 333 N C -0.151 175.310 175.510 -0.081 0.000 1.119 333 N CA -0.133 52.802 53.050 -0.192 0.000 0.851 333 N CB -0.060 38.368 38.487 -0.097 0.000 0.990 333 N HN -0.036 nan 8.380 nan 0.000 0.497 334 Y N -0.654 119.562 120.300 -0.140 0.000 4.936 334 Y HA -0.229 4.321 4.550 0.000 0.000 0.266 334 Y C 1.040 176.900 175.900 -0.068 0.000 0.909 334 Y CA 0.228 58.259 58.100 -0.115 0.000 1.828 334 Y CB -2.105 36.298 38.460 -0.095 0.000 1.283 334 Y HN 0.323 nan 8.280 nan 0.000 0.511 335 E N -0.356 119.897 120.200 0.089 0.000 2.152 335 E HA -0.024 4.327 4.350 0.000 0.000 0.192 335 E C 0.370 176.970 176.600 -0.001 0.000 0.983 335 E CA 1.328 57.756 56.400 0.046 0.000 0.818 335 E CB 0.088 29.816 29.700 0.047 0.000 0.758 335 E HN 0.270 nan 8.360 nan 0.000 0.467 336 T N 0.507 115.060 114.554 -0.003 0.000 2.874 336 T HA 0.187 4.537 4.350 0.000 0.000 0.321 336 T C 0.519 175.255 174.700 0.060 0.000 1.075 336 T CA -0.293 61.802 62.100 -0.009 0.000 0.966 336 T CB 1.291 70.146 68.868 -0.021 0.000 1.001 336 T HN 0.182 nan 8.240 nan 0.000 0.476 337 T N -1.370 113.190 114.554 0.009 0.000 3.449 337 T HA 0.191 4.541 4.350 0.000 0.000 0.268 337 T C 0.223 174.908 174.700 -0.025 0.000 0.996 337 T CA -0.157 61.934 62.100 -0.015 0.000 1.125 337 T CB 0.062 68.861 68.868 -0.113 0.000 1.172 337 T HN 0.293 nan 8.240 nan 0.000 0.430 338 D N 4.303 124.675 120.400 -0.046 0.000 2.435 338 D HA 0.160 4.800 4.640 0.000 0.000 0.230 338 D C -0.639 175.633 176.300 -0.046 0.000 1.215 338 D CA -0.044 53.926 54.000 -0.049 0.000 0.947 338 D CB 0.464 41.234 40.800 -0.051 0.000 1.048 338 D HN 0.550 nan 8.370 nan 0.000 0.512 339 D N 2.143 122.512 120.400 -0.052 0.000 2.357 339 D HA -0.071 4.569 4.640 0.000 0.000 0.265 339 D C 0.219 176.472 176.300 -0.078 0.000 1.334 339 D CA -0.093 53.854 54.000 -0.089 0.000 0.984 339 D CB 0.059 40.791 40.800 -0.113 0.000 1.077 339 D HN 0.373 nan 8.370 nan 0.000 0.514 340 H N 1.040 119.991 119.070 -0.199 0.000 2.527 340 H HA 0.507 5.063 4.556 0.000 0.000 0.321 340 H C 0.377 175.568 175.328 -0.228 0.000 1.087 340 H CA -0.350 55.587 56.048 -0.184 0.000 1.337 340 H CB 1.257 30.893 29.762 -0.210 0.000 1.440 340 H HN 0.408 nan 8.280 nan 0.000 0.490 344 I N 5.114 125.814 120.570 0.216 0.000 2.342 344 I HA 0.195 4.365 4.170 0.000 0.000 0.291 344 I C -0.013 176.212 176.117 0.180 0.000 1.010 344 I CA -0.287 61.075 61.300 0.103 0.000 1.308 344 I CB 0.632 38.545 38.000 -0.145 0.000 1.400 344 I HN 0.739 nan 8.210 nan 0.000 0.488 345 Y N 4.012 124.340 120.300 0.045 0.000 2.610 345 Y HA 0.705 5.255 4.550 0.000 0.000 0.254 345 Y C 0.292 176.224 175.900 0.054 0.000 1.110 345 Y CA -0.582 57.549 58.100 0.051 0.000 1.238 345 Y CB 0.123 38.608 38.460 0.041 0.000 1.322 345 Y HN 0.411 nan 8.280 nan 0.000 0.547 346 G N 0.529 109.121 108.800 -0.346 0.000 2.550 346 G HA2 0.580 4.541 3.960 0.000 0.000 0.293 346 G HA3 0.580 4.541 3.960 0.000 0.000 0.293 346 G C -2.158 172.679 174.900 -0.105 0.000 1.402 346 G CA -0.976 43.977 45.100 -0.246 0.000 0.784 346 G HN 0.104 nan 8.290 nan 0.000 0.482 347 I N 0.345 120.879 120.570 -0.061 0.000 2.545 347 I HA 0.707 4.877 4.170 0.000 0.000 0.292 347 I C 0.182 176.284 176.117 -0.025 0.000 1.040 347 I CA -0.821 60.449 61.300 -0.050 0.000 1.068 347 I CB 2.177 40.156 38.000 -0.035 0.000 1.251 347 I HN 0.833 nan 8.210 nan 0.000 0.424 348 A N 4.023 126.857 122.820 0.023 0.000 2.527 348 A HA 0.887 5.207 4.320 0.000 0.000 0.293 348 A C -1.122 176.574 177.584 0.187 0.000 1.117 348 A CA -0.668 51.431 52.037 0.104 0.000 0.723 348 A CB 2.116 21.214 19.000 0.163 0.000 1.313 348 A HN 0.412 nan 8.150 nan 0.000 0.411 349 K N 0.800 121.314 120.400 0.190 0.000 2.318 349 K HA 0.567 4.887 4.320 0.000 0.000 0.249 349 K C -1.029 175.689 176.600 0.197 0.000 0.942 349 K CA -0.437 55.987 56.287 0.229 0.000 0.808 349 K CB 1.952 34.521 32.500 0.114 0.000 1.189 349 K HN 1.016 nan 8.250 nan 0.000 0.428 350 D N 0.027 120.557 120.400 0.216 0.000 2.451 350 D HA -0.017 4.623 4.640 0.000 0.000 0.259 350 D C 1.275 177.549 176.300 -0.044 0.000 1.201 350 D CA -0.331 53.628 54.000 -0.067 0.000 1.028 350 D CB 0.520 41.306 40.800 -0.024 0.000 1.095 350 D HN 0.392 nan 8.370 nan 0.000 0.539 351 Q N -0.331 119.396 119.800 -0.121 0.000 2.291 351 Q HA -0.173 4.168 4.340 0.000 0.000 0.206 351 Q C 0.413 176.387 176.000 -0.043 0.000 0.976 351 Q CA 1.295 57.047 55.803 -0.085 0.000 0.875 351 Q CB -0.368 28.300 28.738 -0.117 0.000 0.927 351 Q HN 0.637 nan 8.270 nan 0.000 0.450 352 E N 0.262 120.451 120.200 -0.018 0.000 2.465 352 E HA 0.160 4.510 4.350 0.000 0.000 0.191 352 E C 0.762 177.373 176.600 0.019 0.000 1.053 352 E CA 0.494 56.892 56.400 -0.002 0.000 0.869 352 E CB 0.481 30.182 29.700 0.001 0.000 0.977 352 E HN 0.605 nan 8.360 nan 0.000 0.483 353 G N 2.040 110.863 108.800 0.038 0.000 2.179 353 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 353 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 353 G C 0.226 175.161 174.900 0.059 0.000 0.977 353 G CA -0.064 45.060 45.100 0.040 0.000 0.641 353 G HN 0.197 nan 8.290 nan 0.000 0.533 354 N N 1.343 120.108 118.700 0.109 0.000 2.479 354 N HA 0.298 5.038 4.740 0.000 0.000 0.257 354 N C 0.275 175.861 175.510 0.126 0.000 1.232 354 N CA 0.494 53.594 53.050 0.084 0.000 0.920 354 N CB 0.548 39.105 38.487 0.117 0.000 1.105 354 N HN 0.589 nan 8.380 nan 0.000 0.444 355 E N 0.864 121.015 120.200 -0.083 0.000 2.204 355 E HA 0.377 4.727 4.350 0.000 0.000 0.276 355 E C -0.931 175.483 176.600 -0.310 0.000 0.974 355 E CA -0.404 55.948 56.400 -0.081 0.000 0.815 355 E CB 1.034 30.644 29.700 -0.151 0.000 1.119 355 E HN 0.415 nan 8.360 nan 0.000 0.393 356 Y N 0.413 120.627 120.300 -0.143 0.000 2.524 356 Y HA 0.300 4.850 4.550 0.000 0.000 0.347 356 Y C -0.621 175.082 175.900 -0.328 0.000 1.005 356 Y CA -0.901 57.108 58.100 -0.153 0.000 1.025 356 Y CB 0.962 39.412 38.460 -0.016 0.000 1.275 356 Y HN 0.466 nan 8.280 nan 0.000 0.460 360 K N 3.658 124.296 120.400 0.397 0.000 2.285 360 K HA 0.405 4.725 4.320 0.000 0.000 0.286 360 K C -0.255 176.421 176.600 0.126 0.000 1.072 360 K CA -0.298 56.120 56.287 0.219 0.000 0.913 360 K CB 0.740 33.269 32.500 0.047 0.000 1.067 360 K HN 0.703 nan 8.250 nan 0.000 0.479 361 N N 0.811 119.557 118.700 0.077 0.000 2.478 361 N HA 0.170 4.910 4.740 0.000 0.000 0.275 361 N C -0.490 174.947 175.510 -0.122 0.000 1.221 361 N CA -0.411 52.537 53.050 -0.171 0.000 0.979 361 N CB 1.472 39.666 38.487 -0.488 0.000 1.202 361 N HN 0.541 nan 8.380 nan 0.000 0.564 362 S N -0.228 115.314 115.700 -0.263 0.000 2.661 362 S HA 0.265 4.735 4.470 0.000 0.000 0.245 362 S C -0.396 174.228 174.600 0.040 0.000 1.117 362 S CA -0.676 57.454 58.200 -0.116 0.000 1.091 362 S CB -0.475 62.644 63.200 -0.135 0.000 0.887 362 S HN 0.522 nan 8.310 nan 0.000 0.491 363 W N 2.309 123.618 121.300 0.015 0.000 3.015 363 W HA 0.593 5.253 4.660 0.000 0.000 0.429 363 W C 1.190 177.750 176.519 0.068 0.000 0.976 363 W CA -0.619 56.743 57.345 0.027 0.000 2.086 363 W CB -0.673 28.828 29.460 0.069 0.000 1.125 363 W HN 0.703 nan 8.180 nan 0.000 0.721 364 G N 1.003 109.941 108.800 0.231 0.000 2.750 364 G HA2 -0.297 3.663 3.960 0.000 0.000 0.228 364 G HA3 -0.297 3.663 3.960 0.000 0.000 0.228 364 G C 0.726 175.754 174.900 0.213 0.000 1.367 364 G CA 0.424 45.629 45.100 0.175 0.000 0.871 364 G HN 0.244 nan 8.290 nan 0.000 0.560 365 T N -2.770 111.879 114.554 0.159 0.000 3.054 365 T HA 0.249 4.599 4.350 0.000 0.000 0.255 365 T C 0.936 175.711 174.700 0.125 0.000 1.035 365 T CA 0.796 62.983 62.100 0.146 0.000 0.941 365 T CB 0.202 69.133 68.868 0.104 0.000 1.026 365 T HN 0.697 nan 8.240 nan 0.000 0.533 366 N N 3.246 122.024 118.700 0.131 0.000 3.050 366 N HA 0.257 4.997 4.740 0.000 0.000 0.289 366 N C -0.654 174.915 175.510 0.100 0.000 1.209 366 N CA -0.106 53.000 53.050 0.095 0.000 1.154 366 N CB -0.322 38.214 38.487 0.081 0.000 1.444 366 N HN 0.658 nan 8.380 nan 0.000 0.529 367 S N -0.430 115.306 115.700 0.059 0.000 2.643 367 S HA 0.289 4.759 4.470 0.000 0.000 0.270 367 S C 0.770 175.285 174.600 -0.143 0.000 1.166 367 S CA -0.943 57.244 58.200 -0.021 0.000 0.815 367 S CB 1.400 64.608 63.200 0.013 0.000 1.139 367 S HN 0.176 nan 8.310 nan 0.000 0.472 368 K N -0.351 119.861 120.400 -0.313 0.000 2.044 368 K HA -0.113 4.207 4.320 0.000 0.000 0.210 368 K C 0.120 176.401 176.600 -0.531 0.000 1.049 368 K CA 1.953 57.935 56.287 -0.508 0.000 0.927 368 K CB -0.360 31.651 32.500 -0.814 0.000 0.713 368 K HN 0.679 nan 8.250 nan 0.000 0.443 369 Y N 0.800 121.041 120.300 -0.099 0.000 2.751 369 Y HA 0.288 4.838 4.550 0.000 0.000 0.289 369 Y C -0.398 175.508 175.900 0.010 0.000 1.110 369 Y CA -0.880 57.211 58.100 -0.014 0.000 1.251 369 Y CB 0.008 38.483 38.460 0.026 0.000 1.178 369 Y HN 0.096 nan 8.280 nan 0.000 0.540 370 N N 0.695 119.452 118.700 0.096 0.000 2.740 370 N HA -0.193 4.547 4.740 0.000 0.000 0.248 370 N C 1.194 176.804 175.510 0.166 0.000 1.062 370 N CA 1.382 54.501 53.050 0.114 0.000 0.704 370 N CB -1.296 37.255 38.487 0.108 0.000 0.968 370 N HN 0.817 nan 8.380 nan 0.000 0.547 371 G N -2.079 106.857 108.800 0.227 0.000 2.175 371 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 371 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 371 G C -0.086 175.103 174.900 0.482 0.000 0.982 371 G CA 0.249 45.586 45.100 0.395 0.000 0.641 371 G HN 0.372 nan 8.290 nan 0.000 0.527 372 I N 0.306 121.082 120.570 0.344 0.000 2.437 372 I HA 0.558 4.728 4.170 0.000 0.000 0.298 372 I C 0.293 176.566 176.117 0.261 0.000 0.984 372 I CA -1.572 59.909 61.300 0.301 0.000 1.214 372 I CB 1.091 39.159 38.000 0.113 0.000 1.365 372 I HN 0.161 nan 8.210 nan 0.000 0.469 373 W N 4.455 125.691 121.300 -0.108 0.000 2.719 373 W HA 0.412 5.072 4.660 0.000 0.000 0.352 373 W C -1.261 174.982 176.519 -0.461 0.000 1.085 373 W CA -0.567 56.693 57.345 -0.142 0.000 1.187 373 W CB 2.025 31.468 29.460 -0.028 0.000 1.417 373 W HN 0.290 nan 8.180 nan 0.000 0.557 374 Y N 1.037 121.207 120.300 -0.216 0.000 2.328 374 Y HA 0.507 5.058 4.550 0.000 0.000 0.336 374 Y C 0.298 176.166 175.900 -0.053 0.000 0.960 374 Y CA -0.707 57.160 58.100 -0.389 0.000 1.134 374 Y CB 1.473 39.179 38.460 -1.257 0.000 1.166 374 Y HN 0.292 nan 8.280 nan 0.000 0.464 375 A N 2.409 125.357 122.820 0.214 0.000 2.303 375 A HA 0.603 4.923 4.320 0.000 0.000 0.320 375 A C -0.032 177.708 177.584 0.260 0.000 1.192 375 A CA -0.770 51.411 52.037 0.240 0.000 0.821 375 A CB 0.375 19.526 19.000 0.252 0.000 1.188 375 A HN 0.748 nan 8.150 nan 0.000 0.492 376 S N 2.475 118.287 115.700 0.187 0.000 2.579 376 S HA 0.135 4.605 4.470 0.000 0.000 0.275 376 S C 0.850 175.481 174.600 0.053 0.000 1.345 376 S CA -0.046 58.057 58.200 -0.162 0.000 1.031 376 S CB 0.682 63.773 63.200 -0.183 0.000 0.892 376 S HN 0.674 nan 8.310 nan 0.000 0.529 377 K N 1.681 122.037 120.400 -0.073 0.000 2.103 377 K HA -0.141 4.179 4.320 0.000 0.000 0.207 377 K C 2.391 179.100 176.600 0.183 0.000 1.048 377 K CA 1.411 57.746 56.287 0.079 0.000 0.930 377 K CB -0.671 31.868 32.500 0.065 0.000 0.716 377 K HN 0.790 nan 8.250 nan 0.000 0.444 378 A N 0.993 123.965 122.820 0.254 0.000 1.898 378 A HA -0.169 4.151 4.320 0.000 0.000 0.216 378 A C 1.965 179.665 177.584 0.193 0.000 1.181 378 A CA 1.064 53.228 52.037 0.213 0.000 0.620 378 A CB -0.630 18.561 19.000 0.318 0.000 0.819 378 A HN 0.347 nan 8.150 nan 0.000 0.442 379 F N 0.623 120.676 119.950 0.173 0.000 2.102 379 F HA -0.161 4.366 4.527 0.000 0.000 0.298 379 F C 2.241 178.215 175.800 0.291 0.000 1.105 379 F CA 2.042 60.207 58.000 0.275 0.000 1.239 379 F CB -0.223 38.974 39.000 0.328 0.000 0.991 379 F HN 0.031 nan 8.300 nan 0.000 0.474 380 V N 1.099 121.263 119.914 0.416 0.000 2.343 380 V HA -0.294 3.826 4.120 0.000 0.000 0.247 380 V C 2.583 178.715 176.094 0.064 0.000 1.051 380 V CA 2.220 64.691 62.300 0.285 0.000 1.036 380 V CB -0.798 31.001 31.823 -0.041 0.000 0.654 380 V HN 0.341 nan 8.190 nan 0.000 0.451 381 R N -1.201 119.258 120.500 -0.069 0.000 2.105 381 R HA -0.227 4.113 4.340 0.000 0.000 0.239 381 R C 2.350 178.645 176.300 -0.007 0.000 1.135 381 R CA 2.088 58.100 56.100 -0.147 0.000 0.967 381 R CB -0.309 29.717 30.300 -0.458 0.000 0.861 381 R HN 0.582 nan 8.270 nan 0.000 0.442 382 Y N 0.421 120.627 120.300 -0.155 0.000 2.347 382 Y HA 0.088 4.638 4.550 0.000 0.000 0.294 382 Y C 1.396 177.231 175.900 -0.108 0.000 1.117 382 Y CA 1.021 59.041 58.100 -0.133 0.000 1.184 382 Y CB 0.439 38.817 38.460 -0.137 0.000 1.047 382 Y HN -0.136 nan 8.280 nan 0.000 0.546 383 K N -0.077 120.194 120.400 -0.215 0.000 2.353 383 K HA 0.190 4.510 4.320 0.000 0.000 0.195 383 K C 0.648 177.218 176.600 -0.051 0.000 1.031 383 K CA 0.239 56.333 56.287 -0.322 0.000 1.079 383 K CB 0.188 32.253 32.500 -0.725 0.000 0.857 383 K HN 0.160 nan 8.250 nan 0.000 0.535 387 I N -2.522 118.228 120.570 0.299 0.000 2.934 387 I HA 0.822 4.992 4.170 0.000 0.000 0.306 387 I C -1.257 174.833 176.117 -0.046 0.000 1.110 387 I CA -1.086 60.269 61.300 0.091 0.000 1.019 387 I CB 2.275 40.167 38.000 -0.179 0.000 1.227 387 I HN 0.210 nan 8.210 nan 0.000 0.434 388 V N 4.336 124.049 119.914 -0.335 0.000 2.540 388 V HA 0.719 4.839 4.120 0.000 0.000 0.302 388 V C -0.116 175.717 176.094 -0.434 0.000 1.035 388 V CA -0.447 61.636 62.300 -0.362 0.000 0.873 388 V CB 1.895 33.414 31.823 -0.507 0.000 0.992 388 V HN 0.728 nan 8.190 nan 0.000 0.428 389 V N 0.705 120.566 119.914 -0.087 0.000 3.130 389 V HA 0.600 4.720 4.120 0.000 0.000 0.310 389 V C -0.242 176.085 176.094 0.389 0.000 1.158 389 V CA -0.935 61.466 62.300 0.168 0.000 1.029 389 V CB 1.881 33.706 31.823 0.004 0.000 1.057 389 V HN 0.880 nan 8.190 nan 0.000 0.436 390 H N 1.329 120.637 119.070 0.397 0.000 2.897 390 H HA 0.230 4.786 4.556 0.000 0.000 0.347 390 H C 1.008 176.247 175.328 -0.148 0.000 1.068 390 H CA 1.136 57.218 56.048 0.057 0.000 1.426 390 H CB 1.370 31.188 29.762 0.093 0.000 1.410 390 H HN 0.809 nan 8.280 nan 0.000 0.597 391 K N 2.444 122.648 120.400 -0.326 0.000 2.113 391 K HA -0.163 4.157 4.320 0.000 0.000 0.208 391 K C 1.017 177.561 176.600 -0.093 0.000 1.047 391 K CA 1.829 57.999 56.287 -0.196 0.000 0.928 391 K CB 0.188 32.537 32.500 -0.251 0.000 0.716 391 K HN 0.586 nan 8.250 nan 0.000 0.446 392 D N 0.049 120.508 120.400 0.099 0.000 2.371 392 D HA -0.041 4.599 4.640 0.000 0.000 0.221 392 D C 1.380 177.393 176.300 -0.480 0.000 0.986 392 D CA 0.513 54.455 54.000 -0.097 0.000 0.899 392 D CB 0.101 40.921 40.800 0.034 0.000 0.902 392 D HN 0.218 nan 8.370 nan 0.000 0.530 393 A N 0.128 122.521 122.820 -0.712 0.000 2.119 393 A HA 0.050 4.370 4.320 0.000 0.000 0.216 393 A C 1.147 178.548 177.584 -0.304 0.000 1.152 393 A CA 0.088 51.671 52.037 -0.756 0.000 0.708 393 A CB -0.184 18.440 19.000 -0.627 0.000 0.805 393 A HN 0.165 nan 8.150 nan 0.000 0.460 394 L N 1.160 122.254 121.223 -0.215 0.000 2.380 394 L HA 0.245 4.585 4.340 0.000 0.000 0.273 394 L C -2.291 174.525 176.870 -0.091 0.000 1.138 394 L CA -2.002 52.760 54.840 -0.130 0.000 0.832 394 L CB 0.563 42.549 42.059 -0.123 0.000 1.124 394 L HN 0.038 nan 8.230 nan 0.000 0.454 395 P HA 0.056 nan 4.420 nan 0.000 0.266 395 P C 0.544 177.823 177.300 -0.034 0.000 1.195 395 P CA 0.022 63.104 63.100 -0.030 0.000 0.768 395 P CB 0.592 32.289 31.700 -0.006 0.000 0.838 396 K N 2.582 122.965 120.400 -0.028 0.000 2.074 396 K HA -0.223 4.097 4.320 0.000 0.000 0.209 396 K C 2.092 178.671 176.600 -0.035 0.000 1.048 396 K CA 2.442 58.710 56.287 -0.032 0.000 0.926 396 K CB -1.769 30.718 32.500 -0.022 0.000 0.713 396 K HN 0.570 nan 8.250 nan 0.000 0.444 397 A N 0.515 123.319 122.820 -0.027 0.000 1.930 397 A HA 0.061 4.381 4.320 0.000 0.000 0.217 397 A C 2.465 180.023 177.584 -0.042 0.000 1.175 397 A CA 1.527 53.545 52.037 -0.032 0.000 0.627 397 A CB -0.269 18.719 19.000 -0.020 0.000 0.815 397 A HN 0.520 nan 8.150 nan 0.000 0.443 398 I N -0.906 119.650 120.570 -0.024 0.000 2.286 398 I HA -0.218 3.952 4.170 0.000 0.000 0.245 398 I C 2.498 178.588 176.117 -0.044 0.000 1.104 398 I CA 1.375 62.670 61.300 -0.008 0.000 1.397 398 I CB -0.243 37.771 38.000 0.024 0.000 1.072 398 I HN 0.284 nan 8.210 nan 0.000 0.417 399 K N 0.923 121.283 120.400 -0.067 0.000 2.044 399 K HA -0.256 4.064 4.320 0.000 0.000 0.210 399 K C 2.188 178.735 176.600 -0.089 0.000 1.049 399 K CA 1.856 58.085 56.287 -0.097 0.000 0.927 399 K CB -0.185 32.263 32.500 -0.087 0.000 0.713 399 K HN 0.347 nan 8.250 nan 0.000 0.443 400 A N 1.208 123.984 122.820 -0.074 0.000 1.898 400 A HA -0.168 4.152 4.320 0.000 0.000 0.216 400 A C 1.832 179.358 177.584 -0.095 0.000 1.181 400 A CA 1.509 53.502 52.037 -0.072 0.000 0.620 400 A CB -0.282 18.680 19.000 -0.063 0.000 0.819 400 A HN 0.242 nan 8.150 nan 0.000 0.442 401 K N -0.422 119.894 120.400 -0.139 0.000 2.147 401 K HA -0.008 4.312 4.320 0.000 0.000 0.205 401 K C 1.458 177.975 176.600 -0.138 0.000 1.049 401 K CA 1.133 57.263 56.287 -0.263 0.000 0.936 401 K CB -0.286 31.914 32.500 -0.499 0.000 0.722 401 K HN 0.470 nan 8.250 nan 0.000 0.446 402 L N -0.451 120.751 121.223 -0.035 0.000 2.558 402 L HA 0.091 4.431 4.340 0.000 0.000 0.225 402 L C 1.025 177.917 176.870 0.038 0.000 1.128 402 L CA 0.299 55.165 54.840 0.044 0.000 0.868 402 L CB -0.048 41.932 42.059 -0.131 0.000 1.006 402 L HN 0.390 nan 8.230 nan 0.000 0.454 403 G N 1.353 110.146 108.800 -0.011 0.000 2.176 403 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 403 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 403 G C 0.104 174.999 174.900 -0.008 0.000 1.024 403 G CA -0.167 44.937 45.100 0.008 0.000 0.755 403 G HN 0.311 nan 8.290 nan 0.000 0.507 404 I N 1.125 121.651 120.570 -0.073 0.000 2.301 404 I HA 0.516 4.686 4.170 0.000 0.000 0.292 404 I C 1.142 177.219 176.117 -0.066 0.000 1.046 404 I CA 0.035 61.279 61.300 -0.094 0.000 1.282 404 I CB 0.662 38.539 38.000 -0.204 0.000 1.409 404 I HN 0.353 nan 8.210 nan 0.000 0.484 405 K N 0.000 120.377 120.400 -0.038 0.000 2.780 405 K HA 0.000 4.320 4.320 0.000 0.000 0.191 405 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 405 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 405 K HN 0.000 nan 8.250 nan 0.000 0.543