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 2azt_1_B DATA FIRST_RESID 5 DATA SEQUENCE YRTRSLGVAA EGLPDQYADG EAARVWQLYI GDTRSRTAEY KAWLLGLLRQ DATA SEQUENCE HGCQRVLDVA CGTGVDSIML VEEGFSVTSV DASDKMLKYA LKERWNRRHE DATA SEQUENCE PAFDKWVIEE ANWMTLDKDV PQXXEGGFDA VICLGNSFAH LPDCKGDQSE DATA SEQUENCE HRLALKNIAS MVRAGGLLVI DNRNYDHILS TGCAPPGKNI YYKSDLTKDV DATA SEQUENCE TTSVLIVNNK AHMVTLDYTV QXXXXXXXXX XGLSKFRLSY YPHCLASFTE DATA SEQUENCE LLQAAFGGKC QHSVLGDFKP YKPGQTYIPC YFIHVLKRT 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.898 175.900 -0.004 0.000 1.272 5 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 5 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 6 R N 1.025 121.497 120.500 -0.047 0.000 2.585 6 R HA 0.066 4.406 4.340 0.000 0.000 0.275 6 R C 1.189 177.486 176.300 -0.005 0.000 1.018 6 R CA 1.044 57.123 56.100 -0.035 0.000 1.072 6 R CB 0.830 31.083 30.300 -0.077 0.000 0.953 6 R HN 0.846 nan 8.270 nan 0.000 0.419 7 T N 0.486 115.042 114.554 0.004 0.000 3.023 7 T HA -0.048 4.302 4.350 0.000 0.000 0.266 7 T C 0.725 175.420 174.700 -0.008 0.000 1.093 7 T CA 0.375 62.484 62.100 0.013 0.000 1.129 7 T CB 0.096 68.969 68.868 0.008 0.000 0.899 7 T HN 0.684 nan 8.240 nan 0.000 0.491 8 R N 0.063 120.544 120.500 -0.032 0.000 2.808 8 R HA 0.717 5.057 4.340 0.000 0.000 0.272 8 R C -1.031 175.236 176.300 -0.055 0.000 0.995 8 R CA -0.830 55.245 56.100 -0.041 0.000 0.917 8 R CB 1.162 31.435 30.300 -0.046 0.000 1.217 8 R HN -0.099 nan 8.270 nan 0.000 0.471 9 S N 1.322 116.991 115.700 -0.053 0.000 2.563 9 S HA 0.089 4.559 4.470 0.000 0.000 0.284 9 S C 0.403 174.971 174.600 -0.054 0.000 1.331 9 S CA -0.493 57.673 58.200 -0.056 0.000 1.047 9 S CB 0.201 63.373 63.200 -0.047 0.000 0.859 9 S HN 0.325 nan 8.310 nan 0.000 0.514 10 L N 2.385 123.580 121.223 -0.046 0.000 2.513 10 L HA 0.281 4.621 4.340 0.000 0.000 0.272 10 L C 1.402 178.254 176.870 -0.031 0.000 1.187 10 L CA 0.506 55.327 54.840 -0.032 0.000 0.895 10 L CB -0.239 41.816 42.059 -0.006 0.000 1.147 10 L HN 1.043 nan 8.230 nan 0.000 0.483 11 G N 2.761 111.539 108.800 -0.037 0.000 2.132 11 G HA2 -0.171 3.789 3.960 0.000 0.000 0.228 11 G HA3 -0.171 3.789 3.960 0.000 0.000 0.228 11 G C -0.251 174.625 174.900 -0.040 0.000 1.000 11 G CA -0.059 45.020 45.100 -0.033 0.000 0.693 11 G HN 0.746 nan 8.290 nan 0.000 0.515 12 V N -2.809 117.076 119.914 -0.049 0.000 2.604 12 V HA 0.997 5.117 4.120 0.000 0.000 0.305 12 V C 0.251 176.313 176.094 -0.053 0.000 1.043 12 V CA -0.222 62.051 62.300 -0.046 0.000 0.888 12 V CB 1.646 33.445 31.823 -0.041 0.000 0.995 12 V HN 1.730 nan 8.190 nan 0.000 0.429 13 A N 3.684 126.474 122.820 -0.049 0.000 2.282 13 A HA 1.062 5.382 4.320 0.000 0.000 0.324 13 A C 0.159 177.716 177.584 -0.045 0.000 1.119 13 A CA -0.412 51.594 52.037 -0.052 0.000 0.880 13 A CB 1.613 20.582 19.000 -0.050 0.000 1.294 13 A HN 2.448 nan 8.150 nan 0.000 0.493 14 A N 0.275 123.069 122.820 -0.044 0.000 2.381 14 A HA 0.622 4.942 4.320 0.000 0.000 0.299 14 A C -0.762 176.801 177.584 -0.035 0.000 1.049 14 A CA -0.582 51.433 52.037 -0.037 0.000 0.715 14 A CB 0.442 19.421 19.000 -0.036 0.000 1.222 14 A HN 0.794 nan 8.150 nan 0.000 0.428 15 E N 0.903 121.084 120.200 -0.031 0.000 2.694 15 E HA 0.311 4.661 4.350 0.000 0.000 0.250 15 E C 1.262 177.846 176.600 -0.028 0.000 0.963 15 E CA 1.941 58.322 56.400 -0.030 0.000 0.949 15 E CB 0.171 29.855 29.700 -0.027 0.000 0.911 15 E HN 1.662 nan 8.360 nan 0.000 0.500 16 G N 2.442 111.225 108.800 -0.028 0.000 2.143 16 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 16 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 16 G C -0.361 174.524 174.900 -0.025 0.000 0.991 16 G CA -0.193 44.892 45.100 -0.025 0.000 0.689 16 G HN 0.318 nan 8.290 nan 0.000 0.522 17 L N 1.267 122.471 121.223 -0.031 0.000 2.386 17 L HA 0.680 5.020 4.340 0.000 0.000 0.271 17 L C -1.874 174.972 176.870 -0.039 0.000 0.993 17 L CA -2.283 52.536 54.840 -0.035 0.000 0.819 17 L CB 1.785 43.821 42.059 -0.039 0.000 1.294 17 L HN -0.036 nan 8.230 nan 0.000 0.414 18 P HA 0.116 nan 4.420 nan 0.000 0.271 18 P C -0.785 176.480 177.300 -0.059 0.000 1.216 18 P CA -0.330 62.748 63.100 -0.038 0.000 0.771 18 P CB 0.475 32.158 31.700 -0.027 0.000 0.864 19 D N 2.218 122.585 120.400 -0.056 0.000 2.429 19 D HA -0.100 4.540 4.640 0.000 0.000 0.233 19 D C 1.450 177.675 176.300 -0.124 0.000 1.202 19 D CA 0.315 54.269 54.000 -0.076 0.000 0.879 19 D CB 0.651 41.419 40.800 -0.052 0.000 1.212 19 D HN 0.405 nan 8.370 nan 0.000 0.465 20 Q N 0.460 120.142 119.800 -0.196 0.000 2.045 20 Q HA -0.251 4.089 4.340 0.000 0.000 0.215 20 Q C 0.769 176.426 176.000 -0.572 0.000 1.026 20 Q CA 2.063 57.593 55.803 -0.455 0.000 0.885 20 Q CB -0.249 28.128 28.738 -0.602 0.000 0.984 20 Q HN 0.618 nan 8.270 nan 0.000 0.414 21 Y N -1.929 118.355 120.300 -0.026 0.000 2.696 21 Y HA 0.494 5.044 4.550 0.000 0.000 0.260 21 Y C 1.157 177.053 175.900 -0.007 0.000 1.165 21 Y CA -0.058 58.029 58.100 -0.022 0.000 1.189 21 Y CB 0.131 38.567 38.460 -0.040 0.000 1.180 21 Y HN 0.171 nan 8.280 nan 0.000 0.538 22 A N 0.503 123.368 122.820 0.075 0.000 1.908 22 A HA -0.241 4.079 4.320 0.000 0.000 0.218 22 A C 1.822 179.456 177.584 0.083 0.000 1.181 22 A CA 2.329 54.411 52.037 0.075 0.000 0.627 22 A CB -1.038 17.984 19.000 0.036 0.000 0.818 22 A HN 0.546 nan 8.150 nan 0.000 0.445 23 D N -0.569 119.870 120.400 0.065 0.000 2.340 23 D HA 0.404 5.044 4.640 0.000 0.000 0.220 23 D C 0.998 177.345 176.300 0.078 0.000 1.039 23 D CA 0.566 54.603 54.000 0.062 0.000 0.866 23 D CB -0.526 40.297 40.800 0.038 0.000 0.913 23 D HN 0.716 nan 8.370 nan 0.000 0.523 24 G N 0.513 109.376 108.800 0.105 0.000 2.491 24 G HA2 0.325 4.285 3.960 0.000 0.000 0.238 24 G HA3 0.325 4.285 3.960 0.000 0.000 0.238 24 G C 0.861 175.815 174.900 0.090 0.000 1.277 24 G CA 0.544 45.708 45.100 0.106 0.000 0.851 24 G HN 0.473 nan 8.290 nan 0.000 0.573 25 E N 1.132 121.380 120.200 0.080 0.000 2.153 25 E HA -0.088 4.262 4.350 0.000 0.000 0.194 25 E C 2.299 178.960 176.600 0.103 0.000 0.988 25 E CA 1.692 58.141 56.400 0.082 0.000 0.811 25 E CB -0.099 29.644 29.700 0.072 0.000 0.746 25 E HN 0.426 nan 8.360 nan 0.000 0.466 26 A N 1.329 124.210 122.820 0.103 0.000 1.897 26 A HA 0.123 4.443 4.320 0.000 0.000 0.215 26 A C 2.515 180.180 177.584 0.134 0.000 1.181 26 A CA 1.576 53.693 52.037 0.134 0.000 0.620 26 A CB -0.945 18.113 19.000 0.096 0.000 0.821 26 A HN 0.446 nan 8.150 nan 0.000 0.443 27 A N 1.213 124.102 122.820 0.115 0.000 1.841 27 A HA -0.206 4.114 4.320 0.000 0.000 0.216 27 A C 2.060 179.760 177.584 0.194 0.000 1.199 27 A CA 1.889 54.032 52.037 0.177 0.000 0.621 27 A CB -0.643 18.446 19.000 0.149 0.000 0.835 27 A HN 0.625 nan 8.150 nan 0.000 0.445 28 R N -0.599 119.978 120.500 0.128 0.000 2.357 28 R HA 0.150 4.490 4.340 0.000 0.000 0.202 28 R C 0.924 177.259 176.300 0.058 0.000 1.047 28 R CA 1.019 57.173 56.100 0.090 0.000 1.034 28 R CB -0.518 29.826 30.300 0.074 0.000 0.875 28 R HN 0.308 nan 8.270 nan 0.000 0.473 29 V N -1.226 118.726 119.914 0.063 0.000 3.151 29 V HA -0.004 4.116 4.120 0.000 0.000 0.241 29 V C 1.584 177.574 176.094 -0.174 0.000 1.173 29 V CA 0.086 62.398 62.300 0.019 0.000 1.154 29 V CB -0.214 31.687 31.823 0.129 0.000 0.898 29 V HN 0.454 nan 8.190 nan 0.000 0.473 30 W N 1.416 122.467 121.300 -0.415 0.000 2.342 30 W HA -0.245 4.415 4.660 0.000 0.000 0.297 30 W C 2.192 178.530 176.519 -0.302 0.000 1.213 30 W CA 2.084 59.064 57.345 -0.608 0.000 1.251 30 W CB -0.098 29.131 29.460 -0.385 0.000 1.136 30 W HN 0.212 nan 8.180 nan 0.000 0.526 31 Q N -0.336 119.307 119.800 -0.261 0.000 2.226 31 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 31 Q C 2.152 177.934 176.000 -0.364 0.000 0.975 31 Q CA 1.475 57.051 55.803 -0.379 0.000 0.866 31 Q CB -0.524 28.141 28.738 -0.122 0.000 0.915 31 Q HN 0.216 nan 8.270 nan 0.000 0.440 32 L N -0.981 120.097 121.223 -0.243 0.000 2.056 32 L HA -0.164 4.176 4.340 0.000 0.000 0.207 32 L C 1.920 178.670 176.870 -0.200 0.000 1.078 32 L CA 1.714 56.450 54.840 -0.174 0.000 0.749 32 L CB -1.053 40.967 42.059 -0.065 0.000 0.901 32 L HN 0.335 nan 8.230 nan 0.000 0.433 33 Y N 0.061 120.104 120.300 -0.429 0.000 2.114 33 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 33 Y C 2.432 178.068 175.900 -0.441 0.000 1.143 33 Y CA 1.353 59.204 58.100 -0.415 0.000 1.135 33 Y CB -0.146 37.939 38.460 -0.624 0.000 0.980 33 Y HN 0.025 nan 8.280 nan 0.000 0.499 34 I N -0.010 120.155 120.570 -0.675 0.000 3.083 34 I HA -0.049 4.121 4.170 0.000 0.000 0.273 34 I C 1.980 177.753 176.117 -0.573 0.000 1.297 34 I CA 1.096 61.962 61.300 -0.724 0.000 1.452 34 I CB -1.158 36.165 38.000 -1.127 0.000 1.078 34 I HN 0.340 nan 8.210 nan 0.000 0.484 35 G N -1.103 107.391 108.800 -0.510 0.000 3.899 35 G HA2 0.003 3.963 3.960 0.000 0.000 0.293 35 G HA3 0.003 3.963 3.960 0.000 0.000 0.293 35 G C 0.964 175.676 174.900 -0.313 0.000 1.054 35 G CA -0.145 44.706 45.100 -0.414 0.000 0.846 35 G HN 0.130 nan 8.290 nan 0.000 0.525 36 D N 0.561 120.756 120.400 -0.342 0.000 2.110 36 D HA -0.085 4.556 4.640 0.000 0.000 0.202 36 D C 1.900 178.067 176.300 -0.223 0.000 0.975 36 D CA 0.904 54.755 54.000 -0.249 0.000 0.839 36 D CB -0.128 40.501 40.800 -0.285 0.000 0.996 36 D HN 0.133 nan 8.370 nan 0.000 0.464 37 T N -0.464 113.880 114.554 -0.349 0.000 2.528 37 T HA 0.064 4.414 4.350 0.000 0.000 0.221 37 T C 0.612 175.073 174.700 -0.399 0.000 1.164 37 T CA 1.532 63.299 62.100 -0.555 0.000 3.024 37 T CB -0.709 67.644 68.868 -0.858 0.000 0.957 37 T HN 0.285 nan 8.240 nan 0.000 0.370 38 R N 1.609 122.050 120.500 -0.098 0.000 2.371 38 R HA 0.401 4.741 4.340 0.000 0.000 0.261 38 R C 0.841 177.227 176.300 0.145 0.000 0.768 38 R CA 0.325 56.436 56.100 0.018 0.000 0.992 38 R CB -0.251 30.027 30.300 -0.037 0.000 1.687 38 R HN 0.440 nan 8.270 nan 0.000 0.463 39 S N 1.016 116.879 115.700 0.273 0.000 2.204 39 S HA 0.359 4.829 4.470 0.000 0.000 0.178 39 S C -0.367 174.380 174.600 0.245 0.000 1.493 39 S CA -0.485 57.846 58.200 0.219 0.000 1.266 39 S CB -0.157 63.126 63.200 0.139 0.000 1.232 39 S HN 0.520 nan 8.310 nan 0.000 0.406 40 R N 2.406 123.055 120.500 0.249 0.000 2.478 40 R HA -0.045 4.295 4.340 0.000 0.000 0.281 40 R C 0.785 177.060 176.300 -0.042 0.000 0.939 40 R CA 0.847 56.856 56.100 -0.150 0.000 1.120 40 R CB 0.221 30.513 30.300 -0.013 0.000 0.885 40 R HN 0.535 nan 8.270 nan 0.000 0.415 41 T N 0.651 115.172 114.554 -0.055 0.000 2.882 41 T HA 0.315 4.665 4.350 0.000 0.000 0.287 41 T C 1.346 176.053 174.700 0.011 0.000 1.014 41 T CA -0.377 61.726 62.100 0.004 0.000 1.049 41 T CB 1.771 70.648 68.868 0.015 0.000 1.001 41 T HN 0.603 nan 8.240 nan 0.000 0.525 42 A N 0.994 123.813 122.820 -0.001 0.000 1.933 42 A HA -0.062 4.258 4.320 0.000 0.000 0.218 42 A C 2.237 179.791 177.584 -0.050 0.000 1.175 42 A CA 1.575 53.598 52.037 -0.023 0.000 0.628 42 A CB -0.895 18.096 19.000 -0.015 0.000 0.814 42 A HN 1.035 nan 8.150 nan 0.000 0.444 43 E N -1.819 118.357 120.200 -0.041 0.000 2.371 43 E HA -0.177 4.173 4.350 0.000 0.000 0.194 43 E C 1.705 178.106 176.600 -0.331 0.000 1.012 43 E CA 0.742 57.078 56.400 -0.107 0.000 0.860 43 E CB -0.399 29.285 29.700 -0.027 0.000 0.811 43 E HN 0.625 nan 8.360 nan 0.000 0.502 44 Y N 2.567 122.594 120.300 -0.454 0.000 2.060 44 Y HA -0.196 4.354 4.550 0.000 0.000 0.276 44 Y C 2.245 178.018 175.900 -0.210 0.000 1.127 44 Y CA 2.171 59.951 58.100 -0.533 0.000 1.104 44 Y CB -0.668 37.694 38.460 -0.163 0.000 0.983 44 Y HN -0.091 nan 8.280 nan 0.000 0.483 45 K N -0.079 120.039 120.400 -0.471 0.000 2.107 45 K HA -0.282 4.038 4.320 0.000 0.000 0.211 45 K C 2.126 178.557 176.600 -0.283 0.000 1.049 45 K CA 1.801 57.818 56.287 -0.450 0.000 0.927 45 K CB -0.495 31.855 32.500 -0.250 0.000 0.714 45 K HN 0.484 nan 8.250 nan 0.000 0.452 46 A N -0.187 122.522 122.820 -0.186 0.000 1.930 46 A HA -0.129 4.191 4.320 0.000 0.000 0.215 46 A C 1.816 179.346 177.584 -0.089 0.000 1.176 46 A CA 1.065 53.032 52.037 -0.117 0.000 0.632 46 A CB -0.742 18.215 19.000 -0.071 0.000 0.819 46 A HN 0.718 nan 8.150 nan 0.000 0.445 47 W N 0.347 121.448 121.300 -0.332 0.000 2.413 47 W HA -0.055 4.605 4.660 0.000 0.000 0.315 47 W C 1.592 178.004 176.519 -0.179 0.000 1.186 47 W CA 1.440 58.630 57.345 -0.258 0.000 1.326 47 W CB -0.533 28.709 29.460 -0.364 0.000 1.153 47 W HN 0.233 nan 8.180 nan 0.000 0.489 48 L N 1.408 122.270 121.223 -0.602 0.000 1.976 48 L HA -0.300 4.040 4.340 0.000 0.000 0.223 48 L C 2.546 179.051 176.870 -0.609 0.000 1.081 48 L CA 2.470 56.769 54.840 -0.901 0.000 0.784 48 L CB -1.379 40.364 42.059 -0.528 0.000 0.896 48 L HN 0.225 nan 8.230 nan 0.000 0.438 49 L N -1.036 119.949 121.223 -0.397 0.000 2.043 49 L HA -0.215 4.125 4.340 0.000 0.000 0.212 49 L C 2.489 179.248 176.870 -0.186 0.000 1.075 49 L CA 1.445 56.151 54.840 -0.222 0.000 0.752 49 L CB -1.451 40.537 42.059 -0.118 0.000 0.891 49 L HN 0.541 nan 8.230 nan 0.000 0.432 50 G N -0.400 108.260 108.800 -0.234 0.000 2.432 50 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 50 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 50 G C 1.599 176.378 174.900 -0.202 0.000 1.135 50 G CA 0.336 45.329 45.100 -0.178 0.000 0.767 50 G HN 0.227 nan 8.290 nan 0.000 0.550 51 L N 0.035 121.045 121.223 -0.355 0.000 2.049 51 L HA 0.145 4.485 4.340 0.000 0.000 0.203 51 L C 2.884 179.704 176.870 -0.082 0.000 1.074 51 L CA 0.935 55.624 54.840 -0.252 0.000 0.749 51 L CB -0.445 41.298 42.059 -0.527 0.000 0.907 51 L HN 0.192 nan 8.230 nan 0.000 0.439 52 L N -0.188 120.936 121.223 -0.165 0.000 2.051 52 L HA -0.298 4.042 4.340 0.000 0.000 0.214 52 L C 2.828 179.739 176.870 0.069 0.000 1.076 52 L CA 1.607 56.407 54.840 -0.067 0.000 0.758 52 L CB -0.557 41.353 42.059 -0.248 0.000 0.890 52 L HN 0.325 nan 8.230 nan 0.000 0.433 53 R N -0.710 119.819 120.500 0.049 0.000 2.119 53 R HA -0.138 4.202 4.340 0.000 0.000 0.222 53 R C 2.215 178.511 176.300 -0.007 0.000 1.088 53 R CA 0.713 56.849 56.100 0.059 0.000 0.984 53 R CB -0.144 30.178 30.300 0.038 0.000 0.884 53 R HN 0.343 nan 8.270 nan 0.000 0.447 54 Q N -0.202 119.559 119.800 -0.064 0.000 2.234 54 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 54 Q C 0.562 176.421 176.000 -0.236 0.000 0.980 54 Q CA 1.559 57.257 55.803 -0.176 0.000 0.869 54 Q CB 0.123 28.694 28.738 -0.278 0.000 0.912 54 Q HN 0.490 nan 8.270 nan 0.000 0.436 55 H N -2.740 116.321 119.070 -0.014 0.000 2.893 55 H HA 0.327 4.883 4.556 0.000 0.000 0.270 55 H C 0.526 175.861 175.328 0.011 0.000 1.095 55 H CA 0.286 56.331 56.048 -0.005 0.000 1.186 55 H CB 1.345 31.100 29.762 -0.012 0.000 1.562 55 H HN 0.307 nan 8.280 nan 0.000 0.536 56 G N 0.810 109.673 108.800 0.104 0.000 2.160 56 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 56 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 56 G C 0.042 175.005 174.900 0.104 0.000 1.022 56 G CA 0.105 45.252 45.100 0.078 0.000 0.741 56 G HN 0.408 nan 8.290 nan 0.000 0.508 57 C N 0.266 119.654 119.300 0.146 0.000 2.648 57 C HA 0.405 4.865 4.460 0.000 0.000 0.406 57 C C 1.673 176.819 174.990 0.259 0.000 1.406 57 C CA 0.723 59.845 59.018 0.173 0.000 1.610 57 C CB 0.723 28.544 27.740 0.136 0.000 2.451 57 C HN 0.746 nan 8.230 nan 0.000 0.608 58 Q N 2.109 122.024 119.800 0.190 0.000 2.462 58 Q HA 0.168 4.508 4.340 0.000 0.000 0.224 58 Q C 0.754 176.899 176.000 0.242 0.000 0.911 58 Q CA 1.059 56.974 55.803 0.187 0.000 0.925 58 Q CB 0.247 29.024 28.738 0.064 0.000 1.063 58 Q HN 0.709 nan 8.270 nan 0.000 0.572 59 R N 0.463 121.081 120.500 0.197 0.000 2.207 59 R HA 0.504 4.844 4.340 0.000 0.000 0.334 59 R C -1.312 175.194 176.300 0.343 0.000 1.013 59 R CA -0.360 55.882 56.100 0.237 0.000 0.858 59 R CB 1.576 31.954 30.300 0.130 0.000 1.094 59 R HN -0.008 nan 8.270 nan 0.000 0.457 60 V N 4.701 124.813 119.914 0.330 0.000 2.604 60 V HA 0.352 4.473 4.120 0.000 0.000 0.305 60 V C -0.760 175.359 176.094 0.042 0.000 1.043 60 V CA -1.012 61.401 62.300 0.189 0.000 0.888 60 V CB 1.986 33.809 31.823 0.000 0.000 0.995 60 V HN 0.476 nan 8.190 nan 0.000 0.429 61 L N 3.672 124.738 121.223 -0.262 0.000 2.287 61 L HA 0.661 5.001 4.340 0.000 0.000 0.287 61 L C -0.616 176.124 176.870 -0.218 0.000 1.022 61 L CA 0.080 54.561 54.840 -0.598 0.000 0.814 61 L CB 1.352 42.652 42.059 -1.266 0.000 1.217 61 L HN 0.738 nan 8.230 nan 0.000 0.420 62 D N 4.484 124.822 120.400 -0.104 0.000 2.392 62 D HA 0.314 4.954 4.640 0.000 0.000 0.228 62 D C -0.985 175.330 176.300 0.024 0.000 1.074 62 D CA -0.169 53.831 54.000 -0.001 0.000 0.838 62 D CB 1.303 42.138 40.800 0.057 0.000 1.067 62 D HN 0.295 nan 8.370 nan 0.000 0.511 63 V N 2.911 122.868 119.914 0.072 0.000 2.567 63 V HA 0.596 4.716 4.120 0.000 0.000 0.289 63 V C 0.649 176.821 176.094 0.129 0.000 1.049 63 V CA -0.418 61.945 62.300 0.106 0.000 0.969 63 V CB 0.971 32.938 31.823 0.240 0.000 0.995 63 V HN 0.907 nan 8.190 nan 0.000 0.471 64 A N 2.951 125.763 122.820 -0.014 0.000 2.303 64 A HA -0.201 4.119 4.320 0.000 0.000 0.286 64 A C 1.192 178.828 177.584 0.087 0.000 1.429 64 A CA 0.683 52.720 52.037 -0.000 0.000 0.738 64 A CB -1.821 17.239 19.000 0.100 0.000 1.149 64 A HN 1.905 nan 8.150 nan 0.000 0.364 65 C N -0.094 119.249 119.300 0.071 0.000 2.594 65 C HA 0.515 4.975 4.460 0.000 0.000 0.265 65 C C 2.259 177.318 174.990 0.114 0.000 1.351 65 C CA 0.429 59.515 59.018 0.112 0.000 1.744 65 C CB -1.353 26.470 27.740 0.139 0.000 1.890 65 C HN 2.746 nan 8.230 nan 0.000 0.551 66 G N 1.910 110.766 108.800 0.094 0.000 2.596 66 G HA2 -0.367 3.593 3.960 0.000 0.000 0.295 66 G HA3 -0.367 3.593 3.960 0.000 0.000 0.295 66 G C 0.900 175.862 174.900 0.104 0.000 1.240 66 G CA 2.013 47.169 45.100 0.093 0.000 0.985 66 G HN 1.214 nan 8.290 nan 0.000 0.555 67 T N -0.647 113.955 114.554 0.080 0.000 3.155 67 T HA 0.346 4.696 4.350 0.000 0.000 0.264 67 T C 2.499 177.306 174.700 0.178 0.000 1.160 67 T CA 1.608 63.782 62.100 0.124 0.000 1.075 67 T CB -0.359 68.517 68.868 0.012 0.000 0.921 67 T HN 2.754 nan 8.240 nan 0.000 0.533 68 G N 0.780 109.693 108.800 0.188 0.000 2.143 68 G HA2 -0.337 3.623 3.960 0.000 0.000 0.248 68 G HA3 -0.337 3.623 3.960 0.000 0.000 0.248 68 G C 0.939 175.971 174.900 0.221 0.000 0.991 68 G CA 0.517 45.796 45.100 0.297 0.000 0.689 68 G HN 1.019 nan 8.290 nan 0.000 0.522 69 V N -1.740 118.247 119.914 0.122 0.000 2.287 69 V HA -0.174 3.946 4.120 0.000 0.000 0.248 69 V C 2.331 178.530 176.094 0.176 0.000 1.053 69 V CA 2.509 64.874 62.300 0.110 0.000 1.027 69 V CB -0.577 31.236 31.823 -0.017 0.000 0.646 69 V HN 0.325 nan 8.190 nan 0.000 0.447 70 D N 0.696 121.226 120.400 0.216 0.000 2.123 70 D HA -0.128 4.512 4.640 0.000 0.000 0.196 70 D C 2.453 178.784 176.300 0.052 0.000 0.992 70 D CA 1.937 56.055 54.000 0.196 0.000 0.833 70 D CB -0.254 40.685 40.800 0.231 0.000 0.954 70 D HN 0.522 nan 8.370 nan 0.000 0.455 71 S N 0.490 116.219 115.700 0.049 0.000 2.382 71 S HA -0.089 4.381 4.470 0.000 0.000 0.228 71 S C 2.187 176.570 174.600 -0.362 0.000 1.027 71 S CA 0.455 58.605 58.200 -0.084 0.000 0.991 71 S CB -0.121 63.165 63.200 0.143 0.000 0.823 71 S HN 0.260 nan 8.310 nan 0.000 0.469 72 I N 1.157 121.574 120.570 -0.255 0.000 2.394 72 I HA -0.174 3.996 4.170 0.000 0.000 0.251 72 I C 2.443 178.449 176.117 -0.184 0.000 1.136 72 I CA 0.972 62.083 61.300 -0.315 0.000 1.425 72 I CB -0.294 37.703 38.000 -0.006 0.000 1.079 72 I HN 0.340 nan 8.210 nan 0.000 0.425 73 M N 0.910 120.457 119.600 -0.088 0.000 2.086 73 M HA -0.210 4.270 4.480 0.000 0.000 0.261 73 M C 2.345 178.597 176.300 -0.080 0.000 1.067 73 M CA 1.980 57.248 55.300 -0.054 0.000 1.116 73 M CB -0.077 32.501 32.600 -0.036 0.000 1.348 73 M HN 0.187 nan 8.290 nan 0.000 0.407 74 L N -0.333 120.815 121.223 -0.124 0.000 2.042 74 L HA -0.219 4.121 4.340 0.000 0.000 0.210 74 L C 2.411 179.293 176.870 0.020 0.000 1.076 74 L CA 1.030 55.846 54.840 -0.040 0.000 0.749 74 L CB -0.906 41.043 42.059 -0.184 0.000 0.893 74 L HN 0.225 nan 8.230 nan 0.000 0.432 75 V N -0.217 119.524 119.914 -0.288 0.000 2.427 75 V HA -0.239 3.881 4.120 0.000 0.000 0.248 75 V C 2.329 178.239 176.094 -0.308 0.000 1.051 75 V CA 1.632 63.663 62.300 -0.449 0.000 1.048 75 V CB -0.334 30.870 31.823 -1.032 0.000 0.666 75 V HN 0.446 nan 8.190 nan 0.000 0.456 76 E N -0.512 119.568 120.200 -0.200 0.000 2.274 76 E HA -0.144 4.206 4.350 0.000 0.000 0.194 76 E C 1.719 178.298 176.600 -0.034 0.000 0.996 76 E CA 0.595 56.966 56.400 -0.048 0.000 0.840 76 E CB 0.068 29.785 29.700 0.029 0.000 0.772 76 E HN 0.507 nan 8.360 nan 0.000 0.491 77 E N -0.647 119.548 120.200 -0.009 0.000 2.465 77 E HA 0.056 4.406 4.350 0.000 0.000 0.191 77 E C 0.961 177.442 176.600 -0.198 0.000 1.053 77 E CA 0.386 56.782 56.400 -0.007 0.000 0.869 77 E CB 1.032 30.840 29.700 0.181 0.000 0.977 77 E HN 0.361 nan 8.360 nan 0.000 0.483 78 G N 0.968 109.648 108.800 -0.199 0.000 2.175 78 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 78 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 78 G C 0.120 174.791 174.900 -0.383 0.000 0.982 78 G CA -0.137 44.782 45.100 -0.301 0.000 0.641 78 G HN 0.187 nan 8.290 nan 0.000 0.527 79 F N 1.599 121.485 119.950 -0.106 0.000 2.406 79 F HA 0.578 5.105 4.527 0.000 0.000 0.327 79 F C 1.200 176.962 175.800 -0.062 0.000 1.153 79 F CA -0.001 57.954 58.000 -0.075 0.000 1.218 79 F CB 1.248 40.202 39.000 -0.077 0.000 1.215 79 F HN -0.027 nan 8.300 nan 0.000 0.570 80 S N 1.592 117.399 115.700 0.178 0.000 2.464 80 S HA 0.392 4.862 4.470 0.000 0.000 0.313 80 S C -0.610 174.111 174.600 0.202 0.000 1.078 80 S CA -0.645 57.640 58.200 0.142 0.000 1.096 80 S CB 0.679 63.953 63.200 0.123 0.000 1.032 80 S HN 0.487 nan 8.310 nan 0.000 0.498 81 V N 3.813 123.830 119.914 0.171 0.000 2.435 81 V HA 0.849 4.969 4.120 0.000 0.000 0.290 81 V C -0.008 176.275 176.094 0.315 0.000 1.030 81 V CA -0.270 62.143 62.300 0.188 0.000 0.881 81 V CB 1.525 33.364 31.823 0.027 0.000 0.983 81 V HN 0.754 nan 8.190 nan 0.000 0.445 82 T N 3.572 118.281 114.554 0.258 0.000 2.856 82 T HA 0.738 5.089 4.350 0.000 0.000 0.283 82 T C -0.339 174.444 174.700 0.138 0.000 1.008 82 T CA -0.421 61.815 62.100 0.226 0.000 0.997 82 T CB 1.567 70.570 68.868 0.226 0.000 0.992 82 T HN 0.922 nan 8.240 nan 0.000 0.454 83 S N 2.067 117.861 115.700 0.157 0.000 2.532 83 S HA 0.763 5.233 4.470 0.000 0.000 0.299 83 S C -0.261 174.357 174.600 0.031 0.000 1.105 83 S CA -0.725 57.562 58.200 0.145 0.000 1.018 83 S CB 1.383 64.793 63.200 0.349 0.000 1.021 83 S HN 1.205 nan 8.310 nan 0.000 0.483 84 V N -0.602 119.315 119.914 0.005 0.000 3.102 84 V HA 0.889 5.009 4.120 0.000 0.000 0.312 84 V C -1.256 174.805 176.094 -0.055 0.000 1.135 84 V CA -0.657 61.620 62.300 -0.038 0.000 1.022 84 V CB 2.274 34.063 31.823 -0.055 0.000 1.056 84 V HN 0.838 nan 8.190 nan 0.000 0.436 85 D N -0.073 120.273 120.400 -0.090 0.000 2.720 85 D HA 0.539 5.179 4.640 0.000 0.000 0.239 85 D C 0.251 176.470 176.300 -0.135 0.000 1.218 85 D CA 0.164 54.089 54.000 -0.124 0.000 0.748 85 D CB 2.504 43.273 40.800 -0.052 0.000 1.387 85 D HN 0.903 nan 8.370 nan 0.000 0.438 86 A N 1.166 123.881 122.820 -0.175 0.000 2.132 86 A HA 0.107 4.427 4.320 0.000 0.000 0.213 86 A C 0.971 178.509 177.584 -0.078 0.000 1.154 86 A CA 0.635 52.594 52.037 -0.131 0.000 0.753 86 A CB 0.137 19.045 19.000 -0.153 0.000 0.826 86 A HN 0.222 nan 8.150 nan 0.000 0.469 87 S N 0.428 116.094 115.700 -0.056 0.000 2.411 87 S HA 0.241 4.711 4.470 0.000 0.000 0.294 87 S C 0.146 174.740 174.600 -0.009 0.000 1.115 87 S CA -0.625 57.566 58.200 -0.015 0.000 1.071 87 S CB 0.259 63.482 63.200 0.039 0.000 0.967 87 S HN 0.330 nan 8.310 nan 0.000 0.488 88 D N 4.764 125.150 120.400 -0.024 0.000 2.178 88 D HA -0.034 4.606 4.640 0.000 0.000 0.202 88 D C 2.334 178.612 176.300 -0.037 0.000 0.974 88 D CA 1.508 55.482 54.000 -0.043 0.000 0.841 88 D CB -0.180 40.590 40.800 -0.051 0.000 0.953 88 D HN 0.742 nan 8.370 nan 0.000 0.478 89 K N 0.613 121.023 120.400 0.017 0.000 2.097 89 K HA -0.051 4.269 4.320 0.000 0.000 0.206 89 K C 2.052 178.694 176.600 0.069 0.000 1.049 89 K CA 1.201 57.527 56.287 0.065 0.000 0.933 89 K CB -0.614 31.997 32.500 0.185 0.000 0.717 89 K HN 0.179 nan 8.250 nan 0.000 0.442 90 M N -0.777 118.900 119.600 0.128 0.000 2.325 90 M HA 0.123 4.603 4.480 0.000 0.000 0.265 90 M C 2.055 178.396 176.300 0.068 0.000 1.094 90 M CA 0.460 55.858 55.300 0.163 0.000 1.161 90 M CB 0.083 32.790 32.600 0.179 0.000 1.358 90 M HN 0.211 nan 8.290 nan 0.000 0.446 91 L N 1.323 122.551 121.223 0.009 0.000 2.351 91 L HA -0.208 4.132 4.340 0.000 0.000 0.220 91 L C 2.252 179.072 176.870 -0.083 0.000 1.127 91 L CA 1.722 56.545 54.840 -0.029 0.000 0.786 91 L CB -0.967 41.059 42.059 -0.055 0.000 0.914 91 L HN 0.271 nan 8.230 nan 0.000 0.443 92 K N -1.607 118.692 120.400 -0.167 0.000 2.097 92 K HA -0.228 4.092 4.320 0.000 0.000 0.206 92 K C 2.044 178.485 176.600 -0.266 0.000 1.049 92 K CA 1.606 57.718 56.287 -0.291 0.000 0.933 92 K CB -0.207 32.018 32.500 -0.457 0.000 0.717 92 K HN 0.243 nan 8.250 nan 0.000 0.442 93 Y N 0.303 120.600 120.300 -0.006 0.000 2.314 93 Y HA 0.003 4.553 4.550 0.000 0.000 0.293 93 Y C 2.381 178.311 175.900 0.050 0.000 1.129 93 Y CA 0.867 58.972 58.100 0.009 0.000 1.201 93 Y CB -0.550 37.899 38.460 -0.018 0.000 0.999 93 Y HN 0.184 nan 8.280 nan 0.000 0.541 94 A N -0.110 122.814 122.820 0.174 0.000 1.855 94 A HA -0.120 4.200 4.320 0.000 0.000 0.215 94 A C 2.137 179.736 177.584 0.025 0.000 1.191 94 A CA 1.308 53.445 52.037 0.167 0.000 0.613 94 A CB -0.985 18.085 19.000 0.117 0.000 0.829 94 A HN 0.292 nan 8.150 nan 0.000 0.442 95 L N -0.040 121.141 121.223 -0.070 0.000 2.013 95 L HA -0.190 4.150 4.340 0.000 0.000 0.212 95 L C 2.306 179.194 176.870 0.030 0.000 1.073 95 L CA 2.290 57.073 54.840 -0.095 0.000 0.753 95 L CB -1.186 40.801 42.059 -0.121 0.000 0.890 95 L HN 0.460 nan 8.230 nan 0.000 0.432 96 K N -0.512 119.920 120.400 0.053 0.000 2.000 96 K HA -0.289 4.031 4.320 0.000 0.000 0.218 96 K C 2.080 178.804 176.600 0.207 0.000 1.053 96 K CA 2.115 58.481 56.287 0.131 0.000 0.946 96 K CB -0.139 32.436 32.500 0.125 0.000 0.723 96 K HN 0.154 nan 8.250 nan 0.000 0.446 97 E N 0.321 120.647 120.200 0.211 0.000 2.033 97 E HA -0.235 4.115 4.350 0.000 0.000 0.199 97 E C 1.992 178.749 176.600 0.262 0.000 1.011 97 E CA 1.776 58.315 56.400 0.232 0.000 0.815 97 E CB -0.140 29.741 29.700 0.303 0.000 0.755 97 E HN 0.216 nan 8.360 nan 0.000 0.451 98 R N -0.295 120.440 120.500 0.392 0.000 2.133 98 R HA -0.227 4.113 4.340 0.000 0.000 0.245 98 R C 2.417 178.869 176.300 0.254 0.000 1.137 98 R CA 2.076 58.438 56.100 0.435 0.000 0.947 98 R CB -0.860 29.548 30.300 0.180 0.000 0.865 98 R HN 0.524 nan 8.270 nan 0.000 0.437 99 W N 1.562 122.882 121.300 0.034 0.000 2.335 99 W HA -0.250 4.410 4.660 0.000 0.000 0.311 99 W C 1.342 177.846 176.519 -0.025 0.000 1.213 99 W CA 1.575 58.913 57.345 -0.012 0.000 1.274 99 W CB -0.413 29.033 29.460 -0.024 0.000 1.148 99 W HN 0.242 nan 8.180 nan 0.000 0.498 100 N N 0.559 119.268 118.700 0.015 0.000 2.149 100 N HA -0.167 4.573 4.740 0.000 0.000 0.188 100 N C 1.457 176.861 175.510 -0.176 0.000 1.019 100 N CA 1.609 54.604 53.050 -0.092 0.000 0.857 100 N CB -0.574 37.916 38.487 0.004 0.000 0.997 100 N HN 0.354 nan 8.380 nan 0.000 0.426 101 R N 0.990 121.367 120.500 -0.204 0.000 2.427 101 R HA 0.183 4.523 4.340 0.000 0.000 0.262 101 R C 1.499 177.693 176.300 -0.178 0.000 0.943 101 R CA -0.182 55.740 56.100 -0.296 0.000 1.081 101 R CB 0.174 30.023 30.300 -0.753 0.000 1.166 101 R HN 0.311 nan 8.270 nan 0.000 0.534 102 R N 0.354 120.707 120.500 -0.245 0.000 2.303 102 R HA -0.141 4.199 4.340 0.000 0.000 0.225 102 R C 0.641 176.786 176.300 -0.259 0.000 1.114 102 R CA 1.312 57.268 56.100 -0.240 0.000 1.007 102 R CB -0.345 29.637 30.300 -0.529 0.000 0.861 102 R HN 0.351 nan 8.270 nan 0.000 0.471 103 H N 1.147 120.146 119.070 -0.119 0.000 2.482 103 H HA 0.121 4.677 4.556 0.000 0.000 0.286 103 H C -0.078 175.240 175.328 -0.017 0.000 1.017 103 H CA 0.444 56.441 56.048 -0.085 0.000 1.322 103 H CB 0.140 29.831 29.762 -0.118 0.000 1.426 103 H HN 0.438 nan 8.280 nan 0.000 0.546 104 E N 2.244 122.517 120.200 0.122 0.000 2.257 104 E HA 0.041 4.391 4.350 0.000 0.000 0.278 104 E C -1.765 174.953 176.600 0.197 0.000 1.049 104 E CA -1.757 54.734 56.400 0.153 0.000 0.876 104 E CB 0.915 30.723 29.700 0.179 0.000 1.035 104 E HN 0.088 nan 8.360 nan 0.000 0.419 105 P HA -0.334 nan 4.420 nan 0.000 0.220 105 P C 1.105 178.475 177.300 0.116 0.000 1.155 105 P CA 1.808 64.972 63.100 0.107 0.000 0.880 105 P CB 0.148 31.888 31.700 0.067 0.000 0.790 106 A N -2.412 120.483 122.820 0.124 0.000 2.019 106 A HA -0.157 4.163 4.320 0.000 0.000 0.219 106 A C 1.810 179.366 177.584 -0.047 0.000 1.164 106 A CA 1.405 53.446 52.037 0.006 0.000 0.644 106 A CB -1.506 17.453 19.000 -0.067 0.000 0.805 106 A HN 0.147 nan 8.150 nan 0.000 0.449 107 F N -1.003 119.013 119.950 0.110 0.000 2.530 107 F HA 0.073 4.600 4.527 0.000 0.000 0.292 107 F C 1.834 177.761 175.800 0.212 0.000 1.109 107 F CA 0.734 58.862 58.000 0.213 0.000 1.450 107 F CB -0.131 38.986 39.000 0.194 0.000 1.114 107 F HN 0.271 nan 8.300 nan 0.000 0.560 108 D N 0.522 121.082 120.400 0.268 0.000 2.182 108 D HA -0.166 4.474 4.640 0.000 0.000 0.201 108 D C 1.709 178.099 176.300 0.150 0.000 0.986 108 D CA 1.330 55.429 54.000 0.164 0.000 0.847 108 D CB 0.044 40.906 40.800 0.104 0.000 0.942 108 D HN 0.140 nan 8.370 nan 0.000 0.467 109 K N -1.088 119.401 120.400 0.149 0.000 2.393 109 K HA 0.015 4.335 4.320 0.000 0.000 0.193 109 K C -0.029 176.689 176.600 0.197 0.000 1.026 109 K CA -0.426 55.938 56.287 0.128 0.000 1.064 109 K CB 0.291 32.838 32.500 0.079 0.000 0.833 109 K HN 0.218 nan 8.250 nan 0.000 0.521 110 W N 2.710 124.006 121.300 -0.007 0.000 2.419 110 W HA 0.127 4.787 4.660 0.000 0.000 0.312 110 W C -0.626 175.917 176.519 0.041 0.000 1.323 110 W CA -0.778 56.560 57.345 -0.011 0.000 1.293 110 W CB 0.193 29.615 29.460 -0.064 0.000 1.324 110 W HN -0.355 nan 8.180 nan 0.000 0.512 111 V N 9.378 129.409 119.914 0.193 0.000 2.432 111 V HA 0.308 4.428 4.120 0.000 0.000 0.275 111 V C 0.266 176.263 176.094 -0.162 0.000 1.043 111 V CA -0.545 61.758 62.300 0.005 0.000 0.925 111 V CB 0.774 32.657 31.823 0.100 0.000 0.985 111 V HN 0.310 nan 8.190 nan 0.000 0.466 112 I N 5.033 125.440 120.570 -0.271 0.000 2.466 112 I HA 0.600 4.770 4.170 0.000 0.000 0.289 112 I C -0.394 175.633 176.117 -0.149 0.000 1.026 112 I CA -0.333 60.793 61.300 -0.290 0.000 1.078 112 I CB 1.905 39.595 38.000 -0.517 0.000 1.249 112 I HN 0.518 nan 8.210 nan 0.000 0.429 113 E N 4.306 124.453 120.200 -0.090 0.000 2.433 113 E HA 0.395 4.745 4.350 0.000 0.000 0.278 113 E C -1.268 175.297 176.600 -0.058 0.000 0.976 113 E CA -0.857 55.506 56.400 -0.062 0.000 0.793 113 E CB 1.997 31.681 29.700 -0.027 0.000 1.311 113 E HN 0.456 nan 8.360 nan 0.000 0.460 114 E N 0.364 120.533 120.200 -0.053 0.000 2.313 114 E HA 0.557 4.907 4.350 0.000 0.000 0.276 114 E C -0.813 175.758 176.600 -0.049 0.000 1.031 114 E CA -0.279 56.088 56.400 -0.055 0.000 0.857 114 E CB 1.203 30.873 29.700 -0.050 0.000 1.040 114 E HN 0.442 nan 8.360 nan 0.000 0.408 115 A N 3.567 126.345 122.820 -0.070 0.000 2.594 115 A HA 0.463 4.783 4.320 0.000 0.000 0.295 115 A C -1.297 176.221 177.584 -0.111 0.000 1.071 115 A CA -0.838 51.160 52.037 -0.065 0.000 0.685 115 A CB 1.758 20.727 19.000 -0.051 0.000 1.285 115 A HN 0.533 nan 8.150 nan 0.000 0.405 116 N N 0.819 119.479 118.700 -0.067 0.000 2.321 116 N HA 0.265 5.005 4.740 0.000 0.000 0.299 116 N C 0.538 176.065 175.510 0.029 0.000 1.048 116 N CA -0.743 52.267 53.050 -0.066 0.000 0.836 116 N CB 0.858 39.342 38.487 -0.005 0.000 1.269 116 N HN 0.666 nan 8.380 nan 0.000 0.486 117 W N 2.424 123.766 121.300 0.070 0.000 2.321 117 W HA -0.156 4.504 4.660 0.000 0.000 0.306 117 W C 1.567 178.130 176.519 0.073 0.000 1.217 117 W CA 0.794 58.193 57.345 0.090 0.000 1.257 117 W CB -0.382 29.159 29.460 0.134 0.000 1.145 117 W HN 0.568 nan 8.180 nan 0.000 0.509 118 M N -0.429 119.339 119.600 0.280 0.000 2.446 118 M HA -0.072 4.408 4.480 0.000 0.000 0.263 118 M C 1.368 177.742 176.300 0.123 0.000 1.066 118 M CA 1.788 57.194 55.300 0.176 0.000 1.087 118 M CB -2.085 30.591 32.600 0.126 0.000 1.406 118 M HN 0.081 nan 8.290 nan 0.000 0.459 119 T N -4.550 110.072 114.554 0.114 0.000 3.209 119 T HA 0.208 4.558 4.350 0.000 0.000 0.295 119 T C 1.240 175.989 174.700 0.082 0.000 0.977 119 T CA -0.328 61.819 62.100 0.078 0.000 0.922 119 T CB -0.187 68.713 68.868 0.052 0.000 1.152 119 T HN 0.016 nan 8.240 nan 0.000 0.527 120 L N 3.559 124.852 121.223 0.117 0.000 2.171 120 L HA -0.210 4.130 4.340 0.000 0.000 0.216 120 L C 2.108 179.036 176.870 0.096 0.000 1.084 120 L CA 2.302 57.212 54.840 0.116 0.000 0.771 120 L CB -0.590 41.578 42.059 0.182 0.000 0.890 120 L HN 0.548 nan 8.230 nan 0.000 0.437 121 D N -1.129 119.322 120.400 0.085 0.000 2.084 121 D HA -0.234 4.406 4.640 0.000 0.000 0.196 121 D C 1.815 178.155 176.300 0.066 0.000 0.985 121 D CA 1.350 55.395 54.000 0.075 0.000 0.826 121 D CB -0.485 40.350 40.800 0.058 0.000 0.978 121 D HN 0.371 nan 8.370 nan 0.000 0.456 122 K N 0.459 120.891 120.400 0.053 0.000 2.074 122 K HA -0.152 4.168 4.320 0.000 0.000 0.209 122 K C 1.850 178.476 176.600 0.044 0.000 1.048 122 K CA 1.526 57.839 56.287 0.043 0.000 0.926 122 K CB -0.039 32.481 32.500 0.034 0.000 0.713 122 K HN 0.172 nan 8.250 nan 0.000 0.444 123 D N 0.470 120.898 120.400 0.047 0.000 2.120 123 D HA -0.034 4.606 4.640 0.000 0.000 0.202 123 D C 0.636 176.963 176.300 0.045 0.000 0.972 123 D CA 0.518 54.540 54.000 0.036 0.000 0.837 123 D CB -0.031 40.784 40.800 0.024 0.000 0.989 123 D HN -0.137 nan 8.370 nan 0.000 0.469 124 V N 3.078 123.033 119.914 0.069 0.000 2.811 124 V HA 0.170 4.290 4.120 0.000 0.000 0.302 124 V C -1.907 174.260 176.094 0.123 0.000 1.063 124 V CA -0.806 61.554 62.300 0.100 0.000 1.088 124 V CB 1.085 32.992 31.823 0.139 0.000 0.982 124 V HN 0.123 nan 8.190 nan 0.000 0.485 125 P HA 0.650 nan 4.420 nan 0.000 0.292 125 P C -1.450 175.950 177.300 0.166 0.000 1.300 125 P CA -0.808 62.367 63.100 0.124 0.000 0.900 125 P CB 1.972 33.725 31.700 0.089 0.000 1.139 130 G N -0.492 108.242 108.800 -0.111 0.000 5.153 130 G HA2 0.711 4.671 3.960 0.000 0.000 0.213 130 G HA3 0.711 4.671 3.960 0.000 0.000 0.213 130 G C 0.657 175.484 174.900 -0.120 0.000 1.576 130 G CA 1.511 46.558 45.100 -0.089 0.000 0.640 130 G HN 2.232 nan 8.290 nan 0.000 0.237 131 G N -0.283 108.359 108.800 -0.264 0.000 2.675 131 G HA2 0.222 4.182 3.960 0.000 0.000 0.686 131 G HA3 0.222 4.182 3.960 0.000 0.000 0.686 131 G C -0.348 174.388 174.900 -0.273 0.000 1.215 131 G CA -0.861 44.090 45.100 -0.249 0.000 0.777 131 G HN 0.748 nan 8.290 nan 0.000 0.638 132 F N 0.676 120.660 119.950 0.056 0.000 2.444 132 F HA 0.338 4.865 4.527 0.000 0.000 0.331 132 F C 1.769 177.601 175.800 0.053 0.000 1.167 132 F CA -0.031 58.003 58.000 0.057 0.000 1.262 132 F CB 0.565 39.602 39.000 0.062 0.000 1.196 132 F HN 0.452 nan 8.300 nan 0.000 0.583 133 D N 0.778 121.292 120.400 0.190 0.000 2.144 133 D HA 0.076 4.716 4.640 0.000 0.000 0.200 133 D C 0.414 176.790 176.300 0.127 0.000 0.978 133 D CA 1.293 55.374 54.000 0.134 0.000 0.833 133 D CB 0.032 40.906 40.800 0.123 0.000 0.961 133 D HN 0.432 nan 8.370 nan 0.000 0.470 134 A N -0.351 122.566 122.820 0.162 0.000 2.589 134 A HA 0.541 4.861 4.320 0.000 0.000 0.296 134 A C -1.401 176.240 177.584 0.094 0.000 1.062 134 A CA -0.608 51.483 52.037 0.090 0.000 0.686 134 A CB 1.798 20.805 19.000 0.012 0.000 1.282 134 A HN -0.112 nan 8.150 nan 0.000 0.404 135 V N 2.709 122.665 119.914 0.070 0.000 2.444 135 V HA 0.578 4.698 4.120 0.000 0.000 0.294 135 V C -0.416 175.709 176.094 0.051 0.000 1.022 135 V CA -0.242 62.077 62.300 0.033 0.000 0.850 135 V CB 1.244 33.109 31.823 0.070 0.000 0.992 135 V HN 0.916 nan 8.190 nan 0.000 0.426 136 I N 2.147 122.741 120.570 0.040 0.000 2.433 136 I HA 0.805 4.976 4.170 0.000 0.000 0.292 136 I C -0.513 175.683 176.117 0.132 0.000 1.001 136 I CA -0.257 61.095 61.300 0.086 0.000 1.119 136 I CB 1.789 39.822 38.000 0.055 0.000 1.289 136 I HN 0.616 nan 8.210 nan 0.000 0.438 137 C N 7.913 127.321 119.300 0.180 0.000 2.949 137 C HA 0.742 5.202 4.460 0.000 0.000 0.306 137 C C -1.119 174.005 174.990 0.223 0.000 1.045 137 C CA -0.221 58.939 59.018 0.237 0.000 1.414 137 C CB -0.202 27.721 27.740 0.305 0.000 1.854 137 C HN 0.809 nan 8.230 nan 0.000 0.487 138 L N 3.300 124.611 121.223 0.147 0.000 2.309 138 L HA 0.948 5.288 4.340 0.000 0.000 0.261 138 L C 1.127 177.925 176.870 -0.121 0.000 1.021 138 L CA 1.223 56.066 54.840 0.005 0.000 0.823 138 L CB 1.675 43.693 42.059 -0.069 0.000 1.366 138 L HN 0.902 nan 8.230 nan 0.000 0.423 139 G N 1.870 110.453 108.800 -0.361 0.000 2.157 139 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 139 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 139 G C 0.588 175.594 174.900 0.177 0.000 0.979 139 G CA 0.740 45.745 45.100 -0.158 0.000 0.650 139 G HN 1.000 nan 8.290 nan 0.000 0.529 140 N N -1.326 117.511 118.700 0.229 0.000 2.869 140 N HA -0.184 4.556 4.740 0.000 0.000 0.249 140 N C 1.277 176.862 175.510 0.126 0.000 1.104 140 N CA 1.985 55.199 53.050 0.272 0.000 0.760 140 N CB -1.449 37.249 38.487 0.353 0.000 1.108 140 N HN 0.639 nan 8.380 nan 0.000 0.555 141 S N -0.795 114.997 115.700 0.154 0.000 2.406 141 S HA -0.001 4.469 4.470 0.000 0.000 0.228 141 S C 1.346 176.075 174.600 0.216 0.000 1.020 141 S CA 0.862 59.114 58.200 0.087 0.000 0.965 141 S CB -0.275 63.189 63.200 0.440 0.000 0.798 141 S HN 0.485 nan 8.310 nan 0.000 0.488 142 F N 2.908 122.943 119.950 0.142 0.000 2.161 142 F HA -0.105 4.422 4.527 0.000 0.000 0.300 142 F C 2.280 178.082 175.800 0.003 0.000 1.089 142 F CA 0.864 58.824 58.000 -0.068 0.000 1.282 142 F CB -0.636 38.278 39.000 -0.144 0.000 1.010 142 F HN 0.196 nan 8.300 nan 0.000 0.485 143 A N -0.810 122.053 122.820 0.073 0.000 2.186 143 A HA -0.245 4.075 4.320 0.000 0.000 0.219 143 A C 1.693 179.321 177.584 0.074 0.000 1.159 143 A CA 1.809 53.916 52.037 0.118 0.000 0.680 143 A CB -1.478 17.713 19.000 0.318 0.000 0.787 143 A HN 0.719 nan 8.150 nan 0.000 0.467 144 H N -2.086 117.074 119.070 0.151 0.000 2.521 144 H HA 0.095 4.651 4.556 0.000 0.000 0.286 144 H C 0.358 175.700 175.328 0.023 0.000 1.034 144 H CA 0.090 56.179 56.048 0.069 0.000 1.278 144 H CB 0.041 29.885 29.762 0.136 0.000 1.386 144 H HN 0.407 nan 8.280 nan 0.000 0.567 145 L N 3.123 124.363 121.223 0.030 0.000 2.315 145 L HA 0.241 4.581 4.340 0.000 0.000 0.283 145 L C -2.459 174.438 176.870 0.044 0.000 1.089 145 L CA -2.333 52.510 54.840 0.006 0.000 0.833 145 L CB 0.573 42.476 42.059 -0.261 0.000 1.170 145 L HN -0.146 nan 8.230 nan 0.000 0.442 146 P HA 0.183 nan 4.420 nan 0.000 0.276 146 P C -1.202 176.108 177.300 0.017 0.000 1.252 146 P CA -0.356 62.782 63.100 0.063 0.000 0.802 146 P CB 0.576 32.288 31.700 0.020 0.000 1.035 147 D N 0.238 120.599 120.400 -0.064 0.000 2.973 147 D HA 0.092 4.732 4.640 0.000 0.000 0.263 147 D C 0.315 176.636 176.300 0.035 0.000 1.266 147 D CA -0.268 53.616 54.000 -0.192 0.000 0.975 147 D CB -1.064 39.595 40.800 -0.235 0.000 1.032 147 D HN 0.167 nan 8.370 nan 0.000 0.510 148 C N 0.559 119.867 119.300 0.013 0.000 2.419 148 C HA 0.033 4.493 4.460 0.000 0.000 0.283 148 C C 2.542 177.551 174.990 0.031 0.000 1.373 148 C CA 0.989 60.039 59.018 0.054 0.000 1.781 148 C CB -1.260 26.496 27.740 0.027 0.000 1.886 148 C HN 0.622 nan 8.230 nan 0.000 0.520 149 K N -0.161 120.233 120.400 -0.009 0.000 2.308 149 K HA 0.475 4.795 4.320 0.000 0.000 0.197 149 K C 1.825 178.412 176.600 -0.023 0.000 1.049 149 K CA 1.693 57.968 56.287 -0.020 0.000 0.991 149 K CB -0.720 31.759 32.500 -0.035 0.000 0.836 149 K HN 0.896 nan 8.250 nan 0.000 0.500 150 G N 0.724 109.512 108.800 -0.020 0.000 2.612 150 G HA2 -0.222 3.738 3.960 0.000 0.000 0.200 150 G HA3 -0.222 3.738 3.960 0.000 0.000 0.200 150 G C 0.415 175.304 174.900 -0.017 0.000 1.053 150 G CA 0.526 45.615 45.100 -0.018 0.000 0.707 150 G HN 0.762 nan 8.290 nan 0.000 0.497 151 D N 0.576 120.956 120.400 -0.033 0.000 2.376 151 D HA 0.466 5.106 4.640 0.000 0.000 0.281 151 D C 0.928 177.185 176.300 -0.073 0.000 1.215 151 D CA -0.024 53.960 54.000 -0.028 0.000 1.062 151 D CB -0.026 40.760 40.800 -0.024 0.000 1.124 151 D HN 0.316 nan 8.370 nan 0.000 0.550 152 Q N -1.080 118.674 119.800 -0.077 0.000 2.182 152 Q HA 0.150 4.490 4.340 0.000 0.000 0.270 152 Q C 1.125 177.026 176.000 -0.165 0.000 0.861 152 Q CA -0.244 55.440 55.803 -0.199 0.000 1.098 152 Q CB 0.390 29.083 28.738 -0.075 0.000 1.188 152 Q HN 0.514 nan 8.270 nan 0.000 0.464 153 S N -0.195 115.441 115.700 -0.108 0.000 2.392 153 S HA -0.277 4.193 4.470 0.000 0.000 0.232 153 S C 1.437 176.011 174.600 -0.043 0.000 1.041 153 S CA 1.526 59.694 58.200 -0.054 0.000 1.026 153 S CB -0.063 63.114 63.200 -0.038 0.000 0.845 153 S HN 0.429 nan 8.310 nan 0.000 0.465 154 E N 0.786 120.929 120.200 -0.096 0.000 2.072 154 E HA -0.074 4.276 4.350 0.000 0.000 0.190 154 E C 2.019 178.680 176.600 0.103 0.000 0.982 154 E CA 1.269 57.655 56.400 -0.023 0.000 0.803 154 E CB -0.300 29.365 29.700 -0.058 0.000 0.755 154 E HN 0.779 nan 8.360 nan 0.000 0.453 155 H N 0.058 119.138 119.070 0.017 0.000 2.352 155 H HA -0.069 4.487 4.556 0.000 0.000 0.299 155 H C 2.254 177.639 175.328 0.095 0.000 1.097 155 H CA 0.872 57.001 56.048 0.135 0.000 1.311 155 H CB 0.056 29.910 29.762 0.153 0.000 1.377 155 H HN -0.039 nan 8.280 nan 0.000 0.504 156 R N 0.322 120.905 120.500 0.139 0.000 2.103 156 R HA -0.166 4.174 4.340 0.000 0.000 0.242 156 R C 2.297 178.601 176.300 0.006 0.000 1.142 156 R CA 1.333 57.455 56.100 0.037 0.000 0.960 156 R CB -0.288 30.019 30.300 0.012 0.000 0.858 156 R HN 0.201 nan 8.270 nan 0.000 0.439 157 L N -0.288 120.956 121.223 0.035 0.000 2.023 157 L HA -0.071 4.269 4.340 0.000 0.000 0.205 157 L C 2.341 179.239 176.870 0.046 0.000 1.073 157 L CA 1.671 56.530 54.840 0.032 0.000 0.745 157 L CB -0.536 41.551 42.059 0.047 0.000 0.900 157 L HN 0.210 nan 8.230 nan 0.000 0.435 158 A N -0.511 122.366 122.820 0.096 0.000 1.869 158 A HA -0.266 4.054 4.320 0.000 0.000 0.218 158 A C 2.146 179.706 177.584 -0.039 0.000 1.203 158 A CA 2.175 54.270 52.037 0.096 0.000 0.638 158 A CB -1.063 18.017 19.000 0.133 0.000 0.831 158 A HN 0.340 nan 8.150 nan 0.000 0.450 159 L N -0.371 120.786 121.223 -0.111 0.000 2.012 159 L HA -0.155 4.185 4.340 0.000 0.000 0.210 159 L C 2.412 179.131 176.870 -0.252 0.000 1.073 159 L CA 2.485 57.148 54.840 -0.295 0.000 0.748 159 L CB -1.145 40.702 42.059 -0.355 0.000 0.891 159 L HN 0.563 nan 8.230 nan 0.000 0.431 160 K N -0.373 119.920 120.400 -0.177 0.000 2.103 160 K HA -0.175 4.145 4.320 0.000 0.000 0.207 160 K C 1.842 178.361 176.600 -0.134 0.000 1.048 160 K CA 1.704 57.884 56.287 -0.179 0.000 0.930 160 K CB -0.047 32.389 32.500 -0.106 0.000 0.716 160 K HN 0.456 nan 8.250 nan 0.000 0.444 161 N N -0.162 118.507 118.700 -0.053 0.000 2.106 161 N HA -0.114 4.626 4.740 0.000 0.000 0.188 161 N C 1.778 177.298 175.510 0.017 0.000 1.029 161 N CA 1.320 54.378 53.050 0.013 0.000 0.848 161 N CB -0.107 38.435 38.487 0.092 0.000 1.007 161 N HN 0.069 nan 8.380 nan 0.000 0.423 162 I N 1.501 122.074 120.570 0.005 0.000 2.163 162 I HA -0.297 3.874 4.170 0.000 0.000 0.243 162 I C 2.480 178.558 176.117 -0.065 0.000 1.085 162 I CA 1.076 62.385 61.300 0.015 0.000 1.347 162 I CB -0.337 37.644 38.000 -0.032 0.000 1.044 162 I HN 0.145 nan 8.210 nan 0.000 0.408 163 A N 0.350 123.024 122.820 -0.243 0.000 1.883 163 A HA -0.291 4.029 4.320 0.000 0.000 0.217 163 A C 2.498 179.949 177.584 -0.221 0.000 1.186 163 A CA 2.487 54.231 52.037 -0.487 0.000 0.624 163 A CB -1.187 17.221 19.000 -0.986 0.000 0.822 163 A HN 0.535 nan 8.150 nan 0.000 0.444 164 S N -1.174 114.445 115.700 -0.136 0.000 2.440 164 S HA -0.173 4.297 4.470 0.000 0.000 0.238 164 S C 1.774 176.412 174.600 0.063 0.000 1.010 164 S CA 1.768 59.950 58.200 -0.030 0.000 0.972 164 S CB -0.462 62.728 63.200 -0.016 0.000 0.774 164 S HN 0.330 nan 8.310 nan 0.000 0.501 165 M N 1.532 121.193 119.600 0.102 0.000 2.394 165 M HA 0.236 4.716 4.480 0.000 0.000 0.264 165 M C 0.388 176.843 176.300 0.259 0.000 1.073 165 M CA 0.184 55.616 55.300 0.219 0.000 1.111 165 M CB -1.075 31.643 32.600 0.198 0.000 1.401 165 M HN 0.131 nan 8.290 nan 0.000 0.448 166 V N 3.396 123.425 119.914 0.192 0.000 2.455 166 V HA 0.101 4.221 4.120 0.000 0.000 0.273 166 V C 0.925 177.128 176.094 0.180 0.000 1.045 166 V CA -0.610 61.823 62.300 0.222 0.000 0.976 166 V CB 0.295 32.300 31.823 0.305 0.000 0.993 166 V HN 0.386 nan 8.190 nan 0.000 0.475 167 R N 5.107 125.692 120.500 0.143 0.000 2.615 167 R HA 0.544 4.884 4.340 0.000 0.000 0.270 167 R C 0.195 176.544 176.300 0.082 0.000 1.081 167 R CA -0.137 56.018 56.100 0.091 0.000 1.154 167 R CB 0.775 31.105 30.300 0.049 0.000 1.063 167 R HN 0.685 nan 8.270 nan 0.000 0.519 168 A N 1.212 124.070 122.820 0.063 0.000 2.573 168 A HA 0.284 4.604 4.320 0.000 0.000 0.250 168 A C 1.375 178.979 177.584 0.033 0.000 1.049 168 A CA 0.943 53.009 52.037 0.048 0.000 0.767 168 A CB -0.947 18.076 19.000 0.037 0.000 0.965 168 A HN 1.345 nan 8.150 nan 0.000 0.514 169 G N 1.616 110.427 108.800 0.018 0.000 2.175 169 G HA2 0.025 3.985 3.960 0.000 0.000 0.244 169 G HA3 0.025 3.985 3.960 0.000 0.000 0.244 169 G C 0.861 175.757 174.900 -0.006 0.000 0.982 169 G CA 0.424 45.529 45.100 0.009 0.000 0.641 169 G HN 1.970 nan 8.290 nan 0.000 0.527 170 G N -0.661 108.142 108.800 0.004 0.000 2.488 170 G HA2 0.698 4.658 3.960 0.000 0.000 0.318 170 G HA3 0.698 4.658 3.960 0.000 0.000 0.318 170 G C -0.079 174.794 174.900 -0.045 0.000 1.188 170 G CA -0.932 44.172 45.100 0.007 0.000 0.944 170 G HN 0.641 nan 8.290 nan 0.000 0.495 171 L N 0.031 121.228 121.223 -0.044 0.000 2.322 171 L HA 0.478 4.818 4.340 0.000 0.000 0.279 171 L C -0.604 176.289 176.870 0.038 0.000 1.036 171 L CA -0.896 53.900 54.840 -0.073 0.000 0.807 171 L CB 1.750 43.728 42.059 -0.134 0.000 1.226 171 L HN 0.300 nan 8.230 nan 0.000 0.433 172 L N 3.997 125.261 121.223 0.068 0.000 2.296 172 L HA 0.545 4.885 4.340 0.000 0.000 0.286 172 L C -0.715 176.223 176.870 0.113 0.000 1.023 172 L CA -0.178 54.745 54.840 0.139 0.000 0.812 172 L CB 1.673 43.893 42.059 0.267 0.000 1.223 172 L HN 0.280 nan 8.230 nan 0.000 0.421 173 V N 7.321 127.314 119.914 0.131 0.000 2.326 173 V HA 0.550 4.670 4.120 0.000 0.000 0.281 173 V C -0.262 175.975 176.094 0.239 0.000 1.015 173 V CA -0.370 62.049 62.300 0.197 0.000 0.823 173 V CB 1.100 33.036 31.823 0.188 0.000 1.009 173 V HN 0.753 nan 8.190 nan 0.000 0.436 174 I N 4.570 125.309 120.570 0.282 0.000 2.692 174 I HA 0.615 4.785 4.170 0.000 0.000 0.293 174 I C -1.643 174.730 176.117 0.426 0.000 1.200 174 I CA -0.248 61.224 61.300 0.288 0.000 1.036 174 I CB 2.536 40.636 38.000 0.166 0.000 1.258 174 I HN 0.783 nan 8.210 nan 0.000 0.421 175 D N 5.920 126.570 120.400 0.417 0.000 2.533 175 D HA 0.474 5.114 4.640 0.000 0.000 0.247 175 D C -1.674 174.861 176.300 0.392 0.000 1.056 175 D CA -0.579 53.702 54.000 0.467 0.000 1.054 175 D CB 1.476 42.513 40.800 0.395 0.000 1.400 175 D HN 0.559 nan 8.370 nan 0.000 0.533 176 N N -0.511 118.409 118.700 0.367 0.000 2.324 176 N HA 0.241 4.982 4.740 0.000 0.000 0.285 176 N C -0.615 174.948 175.510 0.089 0.000 1.076 176 N CA -0.717 52.458 53.050 0.208 0.000 0.864 176 N CB 2.314 40.809 38.487 0.014 0.000 1.632 176 N HN 0.396 nan 8.380 nan 0.000 0.478 177 R N 0.357 120.748 120.500 -0.181 0.000 2.811 177 R HA -0.038 4.302 4.340 0.000 0.000 0.265 177 R C 0.223 176.108 176.300 -0.692 0.000 1.026 177 R CA -0.158 55.456 56.100 -0.810 0.000 1.142 177 R CB 0.284 29.989 30.300 -0.992 0.000 1.027 177 R HN 0.579 nan 8.270 nan 0.000 0.465 178 N N 2.576 120.854 118.700 -0.703 0.000 2.549 178 N HA -0.054 4.686 4.740 0.000 0.000 0.267 178 N C -0.126 175.199 175.510 -0.309 0.000 1.182 178 N CA 0.383 53.205 53.050 -0.381 0.000 1.019 178 N CB 0.065 38.235 38.487 -0.529 0.000 1.380 178 N HN 0.463 nan 8.380 nan 0.000 0.505 179 Y N 1.269 121.581 120.300 0.020 0.000 2.352 179 Y HA -0.095 4.455 4.550 0.000 0.000 0.292 179 Y C 1.534 177.441 175.900 0.011 0.000 1.136 179 Y CA 0.696 58.784 58.100 -0.019 0.000 1.227 179 Y CB 0.061 38.498 38.460 -0.038 0.000 0.991 179 Y HN 0.447 nan 8.280 nan 0.000 0.545 180 D N -1.209 119.305 120.400 0.189 0.000 2.108 180 D HA -0.249 4.391 4.640 0.000 0.000 0.190 180 D C 1.984 178.332 176.300 0.080 0.000 0.995 180 D CA 2.050 56.136 54.000 0.143 0.000 0.834 180 D CB -0.425 40.491 40.800 0.192 0.000 0.967 180 D HN 0.355 nan 8.370 nan 0.000 0.446 181 H N -0.199 118.861 119.070 -0.016 0.000 2.353 181 H HA -0.072 4.484 4.556 0.000 0.000 0.298 181 H C 2.008 177.288 175.328 -0.081 0.000 1.103 181 H CA 1.418 57.421 56.048 -0.075 0.000 1.293 181 H CB -0.266 29.403 29.762 -0.154 0.000 1.372 181 H HN 0.135 nan 8.280 nan 0.000 0.501 182 I N -0.638 119.901 120.570 -0.051 0.000 2.179 182 I HA -0.259 3.911 4.170 0.000 0.000 0.242 182 I C 1.774 177.850 176.117 -0.068 0.000 1.088 182 I CA 0.667 61.924 61.300 -0.071 0.000 1.357 182 I CB -0.138 37.833 38.000 -0.048 0.000 1.051 182 I HN 0.269 nan 8.210 nan 0.000 0.409 183 L N 0.375 121.587 121.223 -0.019 0.000 2.083 183 L HA -0.167 4.173 4.340 0.000 0.000 0.209 183 L C 2.762 179.587 176.870 -0.076 0.000 1.083 183 L CA 2.144 56.965 54.840 -0.031 0.000 0.752 183 L CB -1.354 40.703 42.059 -0.004 0.000 0.899 183 L HN 0.367 nan 8.230 nan 0.000 0.433 184 S N -2.083 113.546 115.700 -0.119 0.000 2.470 184 S HA -0.077 4.393 4.470 0.000 0.000 0.225 184 S C 1.694 176.188 174.600 -0.177 0.000 1.006 184 S CA 0.990 59.111 58.200 -0.131 0.000 0.934 184 S CB -0.406 62.721 63.200 -0.122 0.000 0.778 184 S HN 0.542 nan 8.310 nan 0.000 0.517 185 T N -3.219 111.182 114.554 -0.255 0.000 3.040 185 T HA 0.466 4.816 4.350 0.000 0.000 0.250 185 T C 1.580 176.196 174.700 -0.139 0.000 1.058 185 T CA 0.493 62.462 62.100 -0.219 0.000 0.988 185 T CB -0.283 68.410 68.868 -0.291 0.000 0.993 185 T HN 1.074 nan 8.240 nan 0.000 0.519 186 G N 0.831 109.560 108.800 -0.118 0.000 2.233 186 G HA2 -0.258 3.702 3.960 0.000 0.000 0.270 186 G HA3 -0.258 3.702 3.960 0.000 0.000 0.270 186 G C 0.123 174.975 174.900 -0.080 0.000 1.011 186 G CA 0.136 45.187 45.100 -0.082 0.000 0.762 186 G HN 0.747 nan 8.290 nan 0.000 0.511 187 C N -0.041 119.204 119.300 -0.091 0.000 2.482 187 C HA 0.812 5.272 4.460 0.000 0.000 0.317 187 C C 0.621 175.562 174.990 -0.082 0.000 1.197 187 C CA -0.166 58.803 59.018 -0.081 0.000 1.432 187 C CB 1.616 29.313 27.740 -0.071 0.000 2.062 187 C HN 1.165 nan 8.230 nan 0.000 0.471 188 A N 5.071 127.835 122.820 -0.095 0.000 2.801 188 A HA 0.661 4.981 4.320 0.000 0.000 0.344 188 A C -2.429 175.095 177.584 -0.101 0.000 1.322 188 A CA -0.877 51.091 52.037 -0.115 0.000 0.913 188 A CB -0.249 18.674 19.000 -0.128 0.000 1.140 188 A HN 0.696 nan 8.150 nan 0.000 0.487 189 P HA 0.464 nan 4.420 nan 0.000 0.278 189 P C -2.722 174.577 177.300 -0.000 0.000 1.258 189 P CA -1.407 61.664 63.100 -0.048 0.000 0.811 189 P CB 0.500 32.179 31.700 -0.034 0.000 1.063 190 P HA 0.179 nan 4.420 nan 0.000 0.279 190 P C 0.584 177.947 177.300 0.105 0.000 1.276 190 P CA 0.041 63.221 63.100 0.133 0.000 0.801 190 P CB 0.177 31.979 31.700 0.169 0.000 1.127 191 G N 0.147 109.030 108.800 0.138 0.000 2.162 191 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 191 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 191 G C 0.816 175.763 174.900 0.079 0.000 0.976 191 G CA 0.478 45.639 45.100 0.101 0.000 0.655 191 G HN 0.500 nan 8.290 nan 0.000 0.533 192 K N 0.436 120.891 120.400 0.091 0.000 2.367 192 K HA 0.180 4.500 4.320 0.000 0.000 0.194 192 K C 0.937 177.628 176.600 0.151 0.000 1.027 192 K CA -0.339 55.989 56.287 0.069 0.000 1.075 192 K CB 0.008 32.511 32.500 0.004 0.000 0.845 192 K HN 0.414 nan 8.250 nan 0.000 0.529 193 N N 1.855 120.656 118.700 0.168 0.000 2.411 193 N HA -0.077 4.663 4.740 0.000 0.000 0.265 193 N C 0.856 176.315 175.510 -0.086 0.000 1.266 193 N CA 0.238 53.364 53.050 0.126 0.000 0.889 193 N CB 0.530 39.120 38.487 0.172 0.000 1.069 193 N HN 0.197 nan 8.380 nan 0.000 0.476 194 I N 1.528 121.848 120.570 -0.417 0.000 3.251 194 I HA -0.033 4.137 4.170 0.000 0.000 0.277 194 I C 0.390 176.174 176.117 -0.554 0.000 1.268 194 I CA 0.436 61.415 61.300 -0.535 0.000 1.449 194 I CB -0.173 37.303 38.000 -0.875 0.000 1.083 194 I HN 0.336 nan 8.210 nan 0.000 0.464 195 Y N 0.484 120.590 120.300 -0.322 0.000 2.353 195 Y HA 0.268 4.818 4.550 0.000 0.000 0.294 195 Y C 0.201 175.727 175.900 -0.624 0.000 1.135 195 Y CA 0.201 57.941 58.100 -0.601 0.000 1.176 195 Y CB -0.148 37.847 38.460 -0.775 0.000 1.124 195 Y HN 0.009 nan 8.280 nan 0.000 0.537 196 Y N 0.550 120.891 120.300 0.068 0.000 2.406 196 Y HA 0.348 4.898 4.550 0.000 0.000 0.340 196 Y C -0.185 175.735 175.900 0.033 0.000 0.975 196 Y CA -1.803 56.334 58.100 0.062 0.000 1.056 196 Y CB 1.449 39.934 38.460 0.040 0.000 1.210 196 Y HN -0.316 nan 8.280 nan 0.000 0.448 197 K N 2.634 123.124 120.400 0.150 0.000 2.183 197 K HA 0.421 4.741 4.320 0.000 0.000 0.274 197 K C -0.247 176.413 176.600 0.099 0.000 1.009 197 K CA -0.137 56.211 56.287 0.102 0.000 0.888 197 K CB 1.561 34.100 32.500 0.065 0.000 1.078 197 K HN 0.723 nan 8.250 nan 0.000 0.459 198 S N 2.366 118.118 115.700 0.087 0.000 2.584 198 S HA 0.091 4.561 4.470 0.000 0.000 0.273 198 S C 0.182 174.820 174.600 0.063 0.000 1.311 198 S CA -0.407 57.834 58.200 0.068 0.000 1.034 198 S CB 0.660 63.912 63.200 0.087 0.000 0.939 198 S HN 0.687 nan 8.310 nan 0.000 0.513 199 D N 3.087 123.517 120.400 0.051 0.000 2.501 199 D HA 0.174 4.814 4.640 0.000 0.000 0.226 199 D C -0.320 176.012 176.300 0.054 0.000 1.198 199 D CA -0.370 53.660 54.000 0.049 0.000 0.830 199 D CB -0.210 40.613 40.800 0.039 0.000 1.014 199 D HN 0.250 nan 8.370 nan 0.000 0.496 200 L N 1.765 123.029 121.223 0.069 0.000 2.276 200 L HA 0.346 4.686 4.340 0.000 0.000 0.286 200 L C -0.032 176.901 176.870 0.105 0.000 1.061 200 L CA -0.240 54.652 54.840 0.087 0.000 0.807 200 L CB 1.170 43.293 42.059 0.106 0.000 1.177 200 L HN -0.078 nan 8.230 nan 0.000 0.429 201 T N 4.907 119.517 114.554 0.093 0.000 2.870 201 T HA 0.400 4.750 4.350 0.000 0.000 0.300 201 T C -0.136 174.637 174.700 0.121 0.000 0.989 201 T CA -0.360 61.796 62.100 0.094 0.000 1.139 201 T CB 0.258 69.168 68.868 0.070 0.000 0.920 201 T HN 0.461 nan 8.240 nan 0.000 0.537 202 K N 2.090 122.567 120.400 0.129 0.000 2.508 202 K HA 0.549 4.869 4.320 0.000 0.000 0.260 202 K C -1.445 175.210 176.600 0.093 0.000 0.949 202 K CA -1.122 55.256 56.287 0.152 0.000 0.834 202 K CB 2.046 34.705 32.500 0.265 0.000 1.365 202 K HN 0.388 nan 8.250 nan 0.000 0.437 203 D N 0.958 121.392 120.400 0.056 0.000 2.342 203 D HA 0.483 5.123 4.640 0.000 0.000 0.243 203 D C -1.068 175.166 176.300 -0.111 0.000 1.019 203 D CA -0.477 53.514 54.000 -0.015 0.000 0.864 203 D CB 2.459 43.246 40.800 -0.022 0.000 1.315 203 D HN 0.088 nan 8.370 nan 0.000 0.468 204 V N 1.355 121.158 119.914 -0.185 0.000 2.531 204 V HA 0.336 4.456 4.120 0.000 0.000 0.301 204 V C 0.162 176.097 176.094 -0.265 0.000 1.034 204 V CA -0.615 61.460 62.300 -0.374 0.000 0.865 204 V CB 2.113 33.682 31.823 -0.424 0.000 0.995 204 V HN 0.477 nan 8.190 nan 0.000 0.424 205 T N 3.374 117.768 114.554 -0.266 0.000 2.799 205 T HA 0.407 4.757 4.350 0.000 0.000 0.286 205 T C 0.109 174.700 174.700 -0.181 0.000 0.973 205 T CA -0.090 61.904 62.100 -0.176 0.000 1.035 205 T CB 0.909 69.696 68.868 -0.134 0.000 0.932 205 T HN 0.741 nan 8.240 nan 0.000 0.469 206 T N 3.212 117.686 114.554 -0.133 0.000 2.749 206 T HA 0.439 4.789 4.350 0.000 0.000 0.287 206 T C -0.087 174.571 174.700 -0.071 0.000 0.970 206 T CA -0.570 61.468 62.100 -0.103 0.000 0.980 206 T CB 0.921 69.734 68.868 -0.091 0.000 0.924 206 T HN 0.391 nan 8.240 nan 0.000 0.456 207 S N 2.543 118.210 115.700 -0.054 0.000 2.530 207 S HA 0.503 4.973 4.470 0.000 0.000 0.322 207 S C -0.201 174.378 174.600 -0.035 0.000 1.085 207 S CA -0.674 57.501 58.200 -0.042 0.000 1.096 207 S CB 0.888 64.066 63.200 -0.037 0.000 0.988 207 S HN 0.512 nan 8.310 nan 0.000 0.466 208 V N 4.708 124.600 119.914 -0.038 0.000 2.370 208 V HA 0.429 4.549 4.120 0.000 0.000 0.283 208 V C -0.409 175.665 176.094 -0.035 0.000 1.023 208 V CA -0.741 61.533 62.300 -0.042 0.000 0.857 208 V CB 1.320 33.116 31.823 -0.045 0.000 0.985 208 V HN 0.688 nan 8.190 nan 0.000 0.443 209 L N 7.314 128.515 121.223 -0.035 0.000 2.262 209 L HA 0.590 4.930 4.340 0.000 0.000 0.288 209 L C -0.419 176.453 176.870 0.003 0.000 1.035 209 L CA 0.281 55.116 54.840 -0.007 0.000 0.820 209 L CB 0.784 42.856 42.059 0.021 0.000 1.204 209 L HN 0.528 nan 8.230 nan 0.000 0.424 210 I N 5.865 126.433 120.570 -0.002 0.000 2.312 210 I HA 0.352 4.522 4.170 0.000 0.000 0.290 210 I C -0.544 175.570 176.117 -0.005 0.000 1.008 210 I CA -0.617 60.682 61.300 -0.001 0.000 1.226 210 I CB 1.482 39.474 38.000 -0.014 0.000 1.371 210 I HN 0.196 nan 8.210 nan 0.000 0.468 211 V N 6.449 126.356 119.914 -0.011 0.000 2.370 211 V HA 0.258 4.378 4.120 0.000 0.000 0.283 211 V C 0.133 176.194 176.094 -0.054 0.000 1.023 211 V CA -0.804 61.459 62.300 -0.061 0.000 0.857 211 V CB 1.130 32.846 31.823 -0.179 0.000 0.985 211 V HN 0.844 nan 8.190 nan 0.000 0.443 212 N N 4.837 123.510 118.700 -0.045 0.000 2.678 212 N HA -0.220 4.520 4.740 0.000 0.000 0.268 212 N C 0.681 176.180 175.510 -0.019 0.000 1.010 212 N CA 1.036 54.067 53.050 -0.032 0.000 0.784 212 N CB -1.016 37.448 38.487 -0.038 0.000 0.905 212 N HN 0.863 nan 8.380 nan 0.000 0.552 213 N N -1.795 116.896 118.700 -0.014 0.000 2.708 213 N HA -0.253 4.487 4.740 0.000 0.000 0.251 213 N C -0.286 175.225 175.510 0.001 0.000 1.123 213 N CA 1.908 54.954 53.050 -0.007 0.000 0.739 213 N CB -0.473 38.011 38.487 -0.005 0.000 1.113 213 N HN 0.860 nan 8.380 nan 0.000 0.561 214 K N -0.553 119.849 120.400 0.004 0.000 2.507 214 K HA 0.725 5.045 4.320 0.000 0.000 0.251 214 K C -0.603 176.006 176.600 0.015 0.000 0.943 214 K CA -0.324 55.974 56.287 0.020 0.000 0.794 214 K CB 1.317 33.842 32.500 0.042 0.000 1.188 214 K HN 0.078 nan 8.250 nan 0.000 0.428 215 A N 2.789 125.597 122.820 -0.020 0.000 2.511 215 A HA 0.143 4.464 4.320 0.000 0.000 0.242 215 A C 0.001 177.525 177.584 -0.101 0.000 1.069 215 A CA 0.248 52.240 52.037 -0.075 0.000 0.763 215 A CB 0.073 18.996 19.000 -0.129 0.000 1.001 215 A HN 1.002 nan 8.150 nan 0.000 0.498 216 H N 1.077 120.014 119.070 -0.221 0.000 3.457 216 H HA 0.513 5.069 4.556 0.000 0.000 0.255 216 H C -0.212 174.952 175.328 -0.274 0.000 1.082 216 H CA 0.652 56.575 56.048 -0.208 0.000 1.189 216 H CB 0.336 30.069 29.762 -0.048 0.000 1.511 216 H HN 0.662 nan 8.280 nan 0.000 0.527 217 M N 0.730 120.141 119.600 -0.315 0.000 2.415 217 M HA 0.355 4.835 4.480 0.000 0.000 0.292 217 M C -2.228 173.971 176.300 -0.167 0.000 1.107 217 M CA -0.648 54.484 55.300 -0.280 0.000 0.927 217 M CB 1.617 34.108 32.600 -0.181 0.000 1.808 217 M HN -0.154 nan 8.290 nan 0.000 0.509 218 V N 3.190 123.035 119.914 -0.115 0.000 2.444 218 V HA 0.649 4.769 4.120 0.000 0.000 0.294 218 V C -0.467 175.691 176.094 0.107 0.000 1.022 218 V CA -0.267 62.027 62.300 -0.009 0.000 0.850 218 V CB 2.164 33.999 31.823 0.020 0.000 0.992 218 V HN 0.927 nan 8.190 nan 0.000 0.426 219 T N 6.613 121.206 114.554 0.065 0.000 2.829 219 T HA 0.680 5.030 4.350 0.000 0.000 0.280 219 T C -0.674 174.054 174.700 0.046 0.000 0.999 219 T CA -0.412 61.736 62.100 0.080 0.000 0.983 219 T CB 1.179 70.054 68.868 0.012 0.000 0.968 219 T HN 0.345 nan 8.240 nan 0.000 0.446 220 L N 2.913 124.175 121.223 0.064 0.000 2.349 220 L HA 0.483 4.823 4.340 0.000 0.000 0.278 220 L C -0.559 176.199 176.870 -0.187 0.000 0.996 220 L CA -0.792 53.982 54.840 -0.110 0.000 0.825 220 L CB 1.782 43.790 42.059 -0.085 0.000 1.243 220 L HN 0.560 nan 8.230 nan 0.000 0.412 221 D N 3.361 123.593 120.400 -0.280 0.000 2.454 221 D HA 0.236 4.876 4.640 0.000 0.000 0.225 221 D C -0.678 175.377 176.300 -0.407 0.000 1.081 221 D CA -0.277 53.571 54.000 -0.253 0.000 0.864 221 D CB 1.149 41.857 40.800 -0.153 0.000 1.040 221 D HN 0.258 nan 8.370 nan 0.000 0.517 222 Y N 1.030 121.034 120.300 -0.493 0.000 2.442 222 Y HA 0.084 4.634 4.550 0.000 0.000 0.330 222 Y C 1.284 176.963 175.900 -0.370 0.000 1.129 222 Y CA 0.232 57.989 58.100 -0.571 0.000 1.365 222 Y CB 0.853 38.557 38.460 -1.260 0.000 1.233 222 Y HN 0.022 nan 8.280 nan 0.000 0.529 223 T N 4.345 118.874 114.554 -0.042 0.000 2.797 223 T HA 0.526 4.876 4.350 0.000 0.000 0.279 223 T C -0.654 174.109 174.700 0.105 0.000 0.991 223 T CA -0.782 61.337 62.100 0.031 0.000 0.979 223 T CB 0.749 69.623 68.868 0.010 0.000 0.943 223 T HN 0.508 nan 8.240 nan 0.000 0.444 224 V N 1.949 121.954 119.914 0.152 0.000 2.680 224 V HA 0.762 4.882 4.120 0.000 0.000 0.309 224 V C -0.453 175.719 176.094 0.129 0.000 1.052 224 V CA -0.981 61.424 62.300 0.176 0.000 0.908 224 V CB 1.849 33.833 31.823 0.268 0.000 1.001 224 V HN 0.809 nan 8.190 nan 0.000 0.431 237 L N 2.223 123.481 121.223 0.059 0.000 2.295 237 L HA 0.842 5.182 4.340 0.000 0.000 0.281 237 L C -0.090 176.828 176.870 0.081 0.000 1.018 237 L CA -0.162 54.718 54.840 0.067 0.000 0.841 237 L CB 1.545 43.635 42.059 0.051 0.000 1.218 237 L HN 0.413 nan 8.230 nan 0.000 0.424 238 S N 3.472 119.240 115.700 0.112 0.000 2.599 238 S HA 0.689 5.160 4.470 0.000 0.000 0.287 238 S C -1.132 173.586 174.600 0.196 0.000 1.105 238 S CA -0.868 57.416 58.200 0.139 0.000 0.899 238 S CB 1.909 65.195 63.200 0.143 0.000 1.100 238 S HN 0.470 nan 8.310 nan 0.000 0.482 239 K N 1.334 121.850 120.400 0.194 0.000 2.259 239 K HA 0.740 5.060 4.320 0.000 0.000 0.249 239 K C -1.329 175.458 176.600 0.312 0.000 0.942 239 K CA -0.635 55.752 56.287 0.166 0.000 0.816 239 K CB 1.558 34.103 32.500 0.074 0.000 1.155 239 K HN 0.571 nan 8.250 nan 0.000 0.428 240 F N -1.348 118.655 119.950 0.090 0.000 2.668 240 F HA 0.574 5.101 4.527 0.000 0.000 0.309 240 F C -1.212 174.647 175.800 0.098 0.000 1.117 240 F CA -1.331 56.714 58.000 0.076 0.000 0.951 240 F CB 1.339 40.396 39.000 0.096 0.000 1.323 240 F HN 0.412 nan 8.300 nan 0.000 0.451 241 R N 2.345 122.948 120.500 0.172 0.000 2.637 241 R HA 0.893 5.233 4.340 0.000 0.000 0.291 241 R C -2.246 174.136 176.300 0.137 0.000 0.963 241 R CA -0.605 55.544 56.100 0.081 0.000 0.901 241 R CB 1.687 31.996 30.300 0.016 0.000 1.160 241 R HN 0.955 nan 8.270 nan 0.000 0.457 242 L N 2.078 123.390 121.223 0.148 0.000 2.445 242 L HA 0.480 4.820 4.340 0.000 0.000 0.262 242 L C -0.918 175.971 176.870 0.033 0.000 0.974 242 L CA -0.750 54.154 54.840 0.106 0.000 0.822 242 L CB 2.820 45.061 42.059 0.304 0.000 1.339 242 L HN 0.703 nan 8.230 nan 0.000 0.409 243 S N 0.584 116.144 115.700 -0.234 0.000 2.568 243 S HA 0.829 5.299 4.470 0.000 0.000 0.293 243 S C -1.729 172.618 174.600 -0.421 0.000 1.089 243 S CA -0.425 57.673 58.200 -0.170 0.000 0.945 243 S CB 1.762 64.912 63.200 -0.085 0.000 1.077 243 S HN 0.359 nan 8.310 nan 0.000 0.485 244 Y N 0.327 120.655 120.300 0.047 0.000 2.544 244 Y HA 0.379 4.929 4.550 0.000 0.000 0.342 244 Y C -1.070 174.724 175.900 -0.175 0.000 1.062 244 Y CA -0.928 57.181 58.100 0.016 0.000 1.023 244 Y CB 1.149 39.648 38.460 0.064 0.000 1.308 244 Y HN 0.700 nan 8.280 nan 0.000 0.457 245 Y N 5.374 125.562 120.300 -0.188 0.000 2.327 245 Y HA 0.399 4.949 4.550 0.000 0.000 0.336 245 Y C -2.260 173.171 175.900 -0.782 0.000 1.035 245 Y CA -2.724 55.113 58.100 -0.439 0.000 1.165 245 Y CB 1.345 39.539 38.460 -0.443 0.000 1.181 245 Y HN 0.253 nan 8.280 nan 0.000 0.494 246 P HA 0.012 nan 4.420 nan 0.000 0.249 246 P C -1.051 175.804 177.300 -0.742 0.000 1.737 246 P CA 0.319 62.628 63.100 -1.318 0.000 1.128 246 P CB -0.304 30.927 31.700 -0.780 0.000 1.942 247 H N 1.505 120.378 119.070 -0.328 0.000 3.017 247 H HA 0.064 4.620 4.556 0.000 0.000 0.276 247 H C 0.665 176.083 175.328 0.149 0.000 1.062 247 H CA -0.087 55.986 56.048 0.041 0.000 1.486 247 H CB 0.068 29.730 29.762 -0.168 0.000 1.507 247 H HN 0.331 nan 8.280 nan 0.000 0.508 248 C N 4.122 123.580 119.300 0.263 0.000 2.657 248 C HA -0.059 4.401 4.460 0.000 0.000 0.404 248 C C 2.429 177.541 174.990 0.205 0.000 1.291 248 C CA -0.651 58.498 59.018 0.219 0.000 2.218 248 C CB 0.132 27.964 27.740 0.153 0.000 2.687 248 C HN 0.823 nan 8.230 nan 0.000 0.634 249 L N 3.445 124.716 121.223 0.080 0.000 2.012 249 L HA -0.114 4.226 4.340 0.000 0.000 0.210 249 L C 2.432 179.312 176.870 0.016 0.000 1.073 249 L CA 2.666 57.455 54.840 -0.084 0.000 0.748 249 L CB -0.875 40.814 42.059 -0.618 0.000 0.891 249 L HN 0.819 nan 8.230 nan 0.000 0.431 250 A N -1.519 121.313 122.820 0.020 0.000 1.877 250 A HA -0.241 4.079 4.320 0.000 0.000 0.216 250 A C 2.533 180.154 177.584 0.063 0.000 1.186 250 A CA 2.083 54.139 52.037 0.031 0.000 0.620 250 A CB -1.235 17.785 19.000 0.035 0.000 0.822 250 A HN 0.583 nan 8.150 nan 0.000 0.443 251 S N -1.592 114.179 115.700 0.118 0.000 2.356 251 S HA -0.159 4.311 4.470 0.000 0.000 0.223 251 S C 1.824 176.526 174.600 0.170 0.000 1.032 251 S CA 1.637 59.929 58.200 0.154 0.000 1.005 251 S CB -0.537 62.796 63.200 0.221 0.000 0.867 251 S HN 0.495 nan 8.310 nan 0.000 0.449 252 F N 2.517 122.483 119.950 0.027 0.000 2.134 252 F HA -0.016 4.511 4.527 0.000 0.000 0.299 252 F C 2.480 178.160 175.800 -0.201 0.000 1.097 252 F CA 1.907 59.847 58.000 -0.101 0.000 1.264 252 F CB -1.182 37.757 39.000 -0.102 0.000 1.001 252 F HN 0.220 nan 8.300 nan 0.000 0.479 253 T N -0.221 114.276 114.554 -0.095 0.000 2.684 253 T HA -0.240 4.110 4.350 0.000 0.000 0.267 253 T C 1.815 176.348 174.700 -0.278 0.000 1.036 253 T CA 1.861 63.819 62.100 -0.237 0.000 1.148 253 T CB -0.379 68.439 68.868 -0.083 0.000 0.863 253 T HN 0.312 nan 8.240 nan 0.000 0.436 254 E N 0.195 120.307 120.200 -0.146 0.000 2.085 254 E HA -0.125 4.225 4.350 0.000 0.000 0.194 254 E C 2.094 178.604 176.600 -0.150 0.000 0.994 254 E CA 0.790 57.118 56.400 -0.120 0.000 0.801 254 E CB -0.186 29.486 29.700 -0.048 0.000 0.743 254 E HN 0.156 nan 8.360 nan 0.000 0.453 255 L N 0.422 121.537 121.223 -0.179 0.000 2.017 255 L HA -0.197 4.143 4.340 0.000 0.000 0.208 255 L C 2.153 178.833 176.870 -0.317 0.000 1.073 255 L CA 1.534 56.247 54.840 -0.211 0.000 0.745 255 L CB -0.761 41.178 42.059 -0.202 0.000 0.894 255 L HN 0.196 nan 8.230 nan 0.000 0.432 256 L N -1.195 119.733 121.223 -0.492 0.000 1.989 256 L HA -0.282 4.058 4.340 0.000 0.000 0.211 256 L C 2.709 179.525 176.870 -0.090 0.000 1.071 256 L CA 1.299 55.910 54.840 -0.382 0.000 0.749 256 L CB -0.817 40.952 42.059 -0.483 0.000 0.890 256 L HN 0.365 nan 8.230 nan 0.000 0.431 257 Q N 0.114 119.841 119.800 -0.122 0.000 2.047 257 Q HA -0.315 4.025 4.340 0.000 0.000 0.211 257 Q C 2.371 178.383 176.000 0.020 0.000 1.005 257 Q CA 2.108 57.896 55.803 -0.024 0.000 0.866 257 Q CB -0.777 27.906 28.738 -0.091 0.000 0.938 257 Q HN 0.608 nan 8.270 nan 0.000 0.414 258 A N 1.379 124.168 122.820 -0.051 0.000 1.986 258 A HA -0.098 4.222 4.320 0.000 0.000 0.220 258 A C 2.365 179.908 177.584 -0.069 0.000 1.171 258 A CA 1.873 53.882 52.037 -0.047 0.000 0.640 258 A CB -0.678 18.287 19.000 -0.058 0.000 0.811 258 A HN 0.448 nan 8.150 nan 0.000 0.451 259 A N -2.013 120.728 122.820 -0.131 0.000 2.121 259 A HA 0.147 4.468 4.320 0.000 0.000 0.218 259 A C 1.507 178.870 177.584 -0.369 0.000 1.154 259 A CA 1.025 52.899 52.037 -0.272 0.000 0.679 259 A CB -0.530 18.230 19.000 -0.400 0.000 0.795 259 A HN 0.498 nan 8.150 nan 0.000 0.458 260 F N -1.022 118.885 119.950 -0.072 0.000 2.678 260 F HA 0.350 4.877 4.527 0.000 0.000 0.305 260 F C 1.705 177.486 175.800 -0.032 0.000 1.090 260 F CA 0.428 58.402 58.000 -0.044 0.000 1.272 260 F CB 0.327 39.305 39.000 -0.038 0.000 1.060 260 F HN 0.299 nan 8.300 nan 0.000 0.576 261 G N 0.629 109.484 108.800 0.091 0.000 2.258 261 G HA2 -0.160 3.800 3.960 0.000 0.000 0.274 261 G HA3 -0.160 3.800 3.960 0.000 0.000 0.274 261 G C 1.348 176.287 174.900 0.065 0.000 1.021 261 G CA 0.323 45.459 45.100 0.059 0.000 0.798 261 G HN 1.105 nan 8.290 nan 0.000 0.507 262 G N -2.254 106.595 108.800 0.081 0.000 2.175 262 G HA2 0.203 4.163 3.960 0.000 0.000 0.265 262 G HA3 0.203 4.163 3.960 0.000 0.000 0.265 262 G C 0.564 175.487 174.900 0.038 0.000 0.979 262 G CA 1.841 46.968 45.100 0.045 0.000 0.663 262 G HN 2.189 nan 8.290 nan 0.000 0.533 263 K N -0.567 119.876 120.400 0.073 0.000 2.319 263 K HA 0.715 5.035 4.320 0.000 0.000 0.237 263 K C 0.454 177.047 176.600 -0.012 0.000 1.113 263 K CA 0.398 56.710 56.287 0.043 0.000 1.072 263 K CB -0.369 32.171 32.500 0.066 0.000 1.734 263 K HN 2.059 nan 8.250 nan 0.000 0.429 264 C N -1.684 117.565 119.300 -0.085 0.000 3.289 264 C HA 0.628 5.088 4.460 0.000 0.000 0.354 264 C C -1.232 173.681 174.990 -0.127 0.000 1.201 264 C CA -1.088 57.791 59.018 -0.232 0.000 1.199 264 C CB 0.583 28.005 27.740 -0.530 0.000 1.511 264 C HN 0.734 nan 8.230 nan 0.000 0.506 265 Q N 1.398 121.121 119.800 -0.128 0.000 2.282 265 Q HA 0.593 4.933 4.340 0.000 0.000 0.260 265 Q C -0.933 175.064 176.000 -0.005 0.000 0.964 265 Q CA -0.213 55.566 55.803 -0.039 0.000 0.880 265 Q CB 1.182 29.901 28.738 -0.033 0.000 1.286 265 Q HN 0.832 nan 8.270 nan 0.000 0.445 266 H N 1.260 120.302 119.070 -0.046 0.000 2.667 266 H HA 0.496 5.052 4.556 0.000 0.000 0.353 266 H C -1.552 173.800 175.328 0.039 0.000 1.072 266 H CA -0.306 55.735 56.048 -0.012 0.000 1.214 266 H CB 1.466 31.225 29.762 -0.005 0.000 1.600 266 H HN 0.784 nan 8.280 nan 0.000 0.527 267 S N 3.216 118.690 115.700 -0.376 0.000 2.632 267 S HA 0.655 5.125 4.470 0.000 0.000 0.289 267 S C -1.143 173.292 174.600 -0.276 0.000 1.115 267 S CA -0.821 57.279 58.200 -0.167 0.000 0.889 267 S CB 2.202 65.398 63.200 -0.006 0.000 1.116 267 S HN 0.273 nan 8.310 nan 0.000 0.486 268 V N 1.861 121.751 119.914 -0.041 0.000 2.487 268 V HA 0.516 4.636 4.120 0.000 0.000 0.298 268 V C -1.122 175.021 176.094 0.081 0.000 1.028 268 V CA -0.663 61.604 62.300 -0.056 0.000 0.860 268 V CB 1.193 33.020 31.823 0.007 0.000 0.991 268 V HN 0.772 nan 8.190 nan 0.000 0.427 269 L N 3.509 124.755 121.223 0.038 0.000 2.334 269 L HA 0.818 5.158 4.340 0.000 0.000 0.275 269 L C 0.743 177.645 176.870 0.053 0.000 1.036 269 L CA -0.006 54.873 54.840 0.066 0.000 0.807 269 L CB 1.593 43.646 42.059 -0.010 0.000 1.231 269 L HN 0.769 nan 8.230 nan 0.000 0.438 270 G N 0.486 109.328 108.800 0.070 0.000 2.468 270 G HA2 0.476 4.436 3.960 0.000 0.000 0.315 270 G HA3 0.476 4.436 3.960 0.000 0.000 0.315 270 G C -0.728 174.063 174.900 -0.183 0.000 1.203 270 G CA -0.335 44.714 45.100 -0.084 0.000 0.962 270 G HN 0.698 nan 8.290 nan 0.000 0.476 271 D N 2.013 122.151 120.400 -0.437 0.000 2.697 271 D HA -0.241 4.399 4.640 0.000 0.000 0.238 271 D C 0.849 176.679 176.300 -0.784 0.000 1.152 271 D CA 1.494 55.059 54.000 -0.724 0.000 0.666 271 D CB -1.613 38.979 40.800 -0.347 0.000 1.037 271 D HN 0.782 nan 8.370 nan 0.000 0.423 272 F N -3.536 116.157 119.950 -0.428 0.000 2.748 272 F HA -0.354 4.173 4.527 0.000 0.000 0.370 272 F C 1.163 176.798 175.800 -0.276 0.000 0.620 272 F CA 1.251 58.903 58.000 -0.580 0.000 1.233 272 F CB -1.124 37.562 39.000 -0.523 0.000 1.708 272 F HN 0.143 nan 8.300 nan 0.000 0.298 273 K N 0.734 121.105 120.400 -0.049 0.000 2.221 273 K HA 0.521 4.842 4.320 0.000 0.000 0.243 273 K C -2.664 173.979 176.600 0.072 0.000 0.968 273 K CA -2.051 54.250 56.287 0.023 0.000 0.846 273 K CB 1.195 33.682 32.500 -0.021 0.000 1.141 273 K HN -0.360 nan 8.250 nan 0.000 0.434 274 P HA -0.102 nan 4.420 nan 0.000 0.265 274 P C -1.363 176.030 177.300 0.156 0.000 1.187 274 P CA 0.312 63.482 63.100 0.117 0.000 0.766 274 P CB 0.163 31.910 31.700 0.079 0.000 0.820 275 Y N 3.179 123.524 120.300 0.075 0.000 2.352 275 Y HA 0.442 4.992 4.550 0.000 0.000 0.339 275 Y C -0.288 175.669 175.900 0.095 0.000 0.992 275 Y CA -0.554 57.613 58.100 0.112 0.000 1.100 275 Y CB 1.512 40.083 38.460 0.186 0.000 1.192 275 Y HN 0.175 nan 8.280 nan 0.000 0.458 276 K N 7.887 127.890 120.400 -0.662 0.000 2.426 276 K HA 0.378 4.698 4.320 0.000 0.000 0.254 276 K C -2.850 173.373 176.600 -0.629 0.000 0.936 276 K CA -1.997 54.018 56.287 -0.453 0.000 0.801 276 K CB 1.983 34.355 32.500 -0.214 0.000 1.139 276 K HN 0.464 nan 8.250 nan 0.000 0.424 277 P HA -0.058 nan 4.420 nan 0.000 0.265 277 P C 0.686 177.921 177.300 -0.109 0.000 1.193 277 P CA 0.973 63.987 63.100 -0.144 0.000 0.765 277 P CB 0.572 32.275 31.700 0.005 0.000 0.823 278 G N 1.435 110.212 108.800 -0.039 0.000 2.212 278 G HA2 -0.283 3.677 3.960 0.000 0.000 0.266 278 G HA3 -0.283 3.677 3.960 0.000 0.000 0.266 278 G C 0.345 175.225 174.900 -0.033 0.000 0.978 278 G CA 0.398 45.489 45.100 -0.015 0.000 0.632 278 G HN 0.778 nan 8.290 nan 0.000 0.537 279 Q N 0.193 119.937 119.800 -0.093 0.000 2.539 279 Q HA 0.340 4.680 4.340 0.000 0.000 0.268 279 Q C 1.581 177.591 176.000 0.017 0.000 1.109 279 Q CA 1.231 57.004 55.803 -0.049 0.000 0.968 279 Q CB 0.247 28.934 28.738 -0.084 0.000 1.309 279 Q HN 0.751 nan 8.270 nan 0.000 0.497 280 T N -0.743 113.836 114.554 0.041 0.000 2.942 280 T HA -0.114 4.237 4.350 0.000 0.000 0.265 280 T C 0.479 175.228 174.700 0.082 0.000 1.062 280 T CA 0.457 62.590 62.100 0.055 0.000 1.139 280 T CB -0.247 68.648 68.868 0.045 0.000 0.883 280 T HN 0.574 nan 8.240 nan 0.000 0.468 281 Y N 2.064 122.354 120.300 -0.017 0.000 2.359 281 Y HA 0.524 5.074 4.550 0.000 0.000 0.334 281 Y C -0.435 175.450 175.900 -0.024 0.000 1.058 281 Y CA -1.751 56.330 58.100 -0.032 0.000 1.244 281 Y CB 0.247 38.683 38.460 -0.040 0.000 1.187 281 Y HN 0.146 nan 8.280 nan 0.000 0.510 282 I N 9.946 130.077 120.570 -0.731 0.000 2.297 282 I HA 0.283 4.453 4.170 0.000 0.000 0.291 282 I C -2.153 173.354 176.117 -1.017 0.000 1.033 282 I CA -2.115 58.797 61.300 -0.646 0.000 1.253 282 I CB 0.803 38.525 38.000 -0.465 0.000 1.396 282 I HN 0.542 nan 8.210 nan 0.000 0.476 283 P HA 0.182 nan 4.420 nan 0.000 0.278 283 P C 0.325 177.196 177.300 -0.714 0.000 1.238 283 P CA -0.499 62.175 63.100 -0.709 0.000 0.794 283 P CB 1.060 32.401 31.700 -0.599 0.000 0.955 284 C N 0.352 119.340 119.300 -0.519 0.000 2.457 284 C HA -0.005 4.455 4.460 0.000 0.000 0.278 284 C C 0.721 175.281 174.990 -0.717 0.000 1.309 284 C CA 0.896 59.613 59.018 -0.503 0.000 1.735 284 C CB -1.285 26.320 27.740 -0.225 0.000 1.992 284 C HN 0.487 nan 8.230 nan 0.000 0.493 285 Y N -1.928 118.027 120.300 -0.574 0.000 2.477 285 Y HA 0.559 5.109 4.550 0.000 0.000 0.347 285 Y C -0.372 175.178 175.900 -0.584 0.000 0.981 285 Y CA -1.141 56.675 58.100 -0.473 0.000 1.033 285 Y CB 0.729 38.986 38.460 -0.339 0.000 1.245 285 Y HN -0.052 nan 8.280 nan 0.000 0.455 286 F N 3.428 123.327 119.950 -0.084 0.000 2.404 286 F HA 0.593 5.120 4.527 0.000 0.000 0.339 286 F C -0.183 175.595 175.800 -0.037 0.000 1.105 286 F CA -0.839 57.064 58.000 -0.162 0.000 1.087 286 F CB 0.878 39.759 39.000 -0.198 0.000 1.143 286 F HN 0.163 nan 8.300 nan 0.000 0.491 287 I N 3.679 124.287 120.570 0.064 0.000 2.418 287 I HA 0.245 4.415 4.170 0.000 0.000 0.287 287 I C -0.655 175.513 176.117 0.085 0.000 1.008 287 I CA -0.547 60.842 61.300 0.149 0.000 1.104 287 I CB 1.248 39.268 38.000 0.034 0.000 1.264 287 I HN 0.495 nan 8.210 nan 0.000 0.438 288 H N 5.713 124.906 119.070 0.206 0.000 2.519 288 H HA 0.383 4.939 4.556 0.000 0.000 0.316 288 H C -0.589 174.759 175.328 0.033 0.000 1.065 288 H CA -0.549 55.538 56.048 0.065 0.000 1.264 288 H CB 2.588 32.438 29.762 0.145 0.000 1.413 288 H HN 0.352 nan 8.280 nan 0.000 0.465 289 V N 6.151 126.078 119.914 0.020 0.000 2.417 289 V HA 0.403 4.524 4.120 0.000 0.000 0.291 289 V C -0.960 175.072 176.094 -0.104 0.000 1.024 289 V CA -0.586 61.731 62.300 0.029 0.000 0.861 289 V CB 0.846 32.740 31.823 0.118 0.000 0.985 289 V HN 0.529 nan 8.190 nan 0.000 0.436 290 L N 5.848 127.022 121.223 -0.082 0.000 2.362 290 L HA 0.652 4.992 4.340 0.000 0.000 0.275 290 L C -0.398 176.321 176.870 -0.251 0.000 0.998 290 L CA -0.740 53.994 54.840 -0.176 0.000 0.820 290 L CB 1.855 43.771 42.059 -0.239 0.000 1.270 290 L HN 0.716 nan 8.230 nan 0.000 0.415 291 K N 3.688 123.923 120.400 -0.276 0.000 2.307 291 K HA 0.332 4.652 4.320 0.000 0.000 0.263 291 K C -0.308 176.109 176.600 -0.306 0.000 0.973 291 K CA -0.742 55.391 56.287 -0.256 0.000 0.846 291 K CB 1.784 34.162 32.500 -0.202 0.000 1.100 291 K HN 0.609 nan 8.250 nan 0.000 0.438 292 R N 2.756 123.088 120.500 -0.280 0.000 2.538 292 R HA -0.002 4.338 4.340 0.000 0.000 0.282 292 R C -0.173 176.077 176.300 -0.085 0.000 1.009 292 R CA 0.602 56.589 56.100 -0.188 0.000 1.063 292 R CB 0.374 30.701 30.300 0.045 0.000 0.945 292 R HN 0.825 nan 8.270 nan 0.000 0.414 293 T N 0.000 114.517 114.554 -0.061 0.000 3.816 293 T HA 0.000 4.350 4.350 0.000 0.000 0.228 293 T CA 0.000 62.088 62.100 -0.021 0.000 1.349 293 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 293 T HN 0.000 nan 8.240 nan 0.000 0.658