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 3n1a_1_A DATA FIRST_RESID 30 DATA SEQUENCE NLGSKLLVGY WHNFDNGTGI IKLKDVSPKW DVINVSFGET GGDRSTVEFS DATA SEQUENCE PVYGTDADFK SDISYLKSKG KKVVLSIGGQ NGVVLLPDNA AKDRFINSIQ DATA SEQUENCE SLIDKYGFDG IDIDLGSGIY LNGNDTNFKN PTTPQIVNLI SAIRTISDHY DATA SEQUENCE GPDFLLSMAP ETAYVQGGYS AYGSIWGAYL PIIYGVKDKL TYIHVQHFNA DATA SEQUENCE GSGIGMDGNN YNQGTADYEV AMADMLLHGF PVGGNANNIF PALRSDQVMI DATA SEQUENCE GLPAAPAAAP SGGYISPTEM KKALNYIIKG VPFGGKYKLS NQSGYPAFRG DATA SEQUENCE LMSWSINWDA KNNFEFSNNY RTYFDGL 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 30 N HA 0.000 nan 4.740 nan 0.000 0.220 30 N C 0.000 175.513 175.510 0.005 0.000 1.280 30 N CA 0.000 53.052 53.050 0.003 0.000 0.885 30 N CB 0.000 38.491 38.487 0.007 0.000 1.341 31 L N 2.104 123.336 121.223 0.015 0.000 2.360 31 L HA 0.497 5.267 4.340 0.717 0.000 0.276 31 L C 1.100 177.973 176.870 0.005 0.000 1.121 31 L CA -0.335 54.518 54.840 0.021 0.000 0.845 31 L CB 0.432 42.523 42.059 0.053 0.000 1.143 31 L HN 0.444 nan 8.230 nan 0.000 0.452 32 G N 1.251 110.045 108.800 -0.011 0.000 2.699 32 G HA2 0.070 4.461 3.960 0.717 0.000 0.246 32 G HA3 0.070 4.461 3.960 0.717 0.000 0.246 32 G C 0.912 175.782 174.900 -0.049 0.000 1.219 32 G CA 0.133 45.216 45.100 -0.029 0.000 0.866 32 G HN 0.781 nan 8.290 nan 0.000 0.572 33 S N -1.188 114.479 115.700 -0.056 0.000 2.524 33 S HA 0.205 5.106 4.470 0.717 0.000 0.216 33 S C 0.665 175.180 174.600 -0.142 0.000 0.987 33 S CA 0.323 58.483 58.200 -0.067 0.000 0.909 33 S CB 0.275 63.457 63.200 -0.029 0.000 0.781 33 S HN 0.304 nan 8.310 nan 0.000 0.521 34 K N 1.575 121.857 120.400 -0.197 0.000 2.656 34 K HA 0.500 5.251 4.320 0.717 0.000 0.241 34 K C -1.446 174.899 176.600 -0.425 0.000 0.967 34 K CA -0.090 55.946 56.287 -0.419 0.000 0.946 34 K CB 1.676 33.937 32.500 -0.400 0.000 1.164 34 K HN 0.279 nan 8.250 nan 0.000 0.459 35 L N 3.040 123.995 121.223 -0.448 0.000 2.334 35 L HA 0.590 5.360 4.340 0.717 0.000 0.273 35 L C -0.129 176.657 176.870 -0.140 0.000 1.013 35 L CA -1.125 53.567 54.840 -0.246 0.000 0.816 35 L CB 1.414 43.322 42.059 -0.251 0.000 1.278 35 L HN 0.265 nan 8.230 nan 0.000 0.431 36 L N 3.115 124.373 121.223 0.059 0.000 2.298 36 L HA 0.511 5.282 4.340 0.717 0.000 0.284 36 L C -0.812 176.280 176.870 0.371 0.000 1.013 36 L CA -0.700 54.301 54.840 0.268 0.000 0.824 36 L CB 1.897 44.099 42.059 0.237 0.000 1.221 36 L HN 0.269 nan 8.230 nan 0.000 0.418 37 V N 2.449 122.563 119.914 0.334 0.000 2.384 37 V HA 0.652 5.203 4.120 0.717 0.000 0.287 37 V C 0.487 176.685 176.094 0.173 0.000 1.020 37 V CA -0.446 61.977 62.300 0.204 0.000 0.850 37 V CB 1.546 33.385 31.823 0.028 0.000 0.987 37 V HN 0.853 nan 8.190 nan 0.000 0.436 38 G N 3.057 111.801 108.800 -0.094 0.000 2.513 38 G HA2 0.603 4.994 3.960 0.717 0.000 0.317 38 G HA3 0.603 4.994 3.960 0.717 0.000 0.317 38 G C -1.418 173.212 174.900 -0.450 0.000 1.277 38 G CA -0.505 44.200 45.100 -0.658 0.000 0.955 38 G HN 0.489 nan 8.290 nan 0.000 0.484 39 Y N 0.166 120.274 120.300 -0.319 0.000 2.319 39 Y HA 0.380 5.182 4.550 0.420 0.000 0.328 39 Y C -0.145 175.598 175.900 -0.263 0.000 1.133 39 Y CA -0.145 57.869 58.100 -0.144 0.000 1.265 39 Y CB 1.485 40.016 38.460 0.119 0.000 1.218 39 Y HN 0.617 nan 8.280 nan 0.000 0.508 40 W N 5.152 126.329 121.300 -0.204 0.000 2.471 40 W HA 0.378 5.452 4.660 0.690 0.000 0.318 40 W C -0.837 175.571 176.519 -0.185 0.000 1.034 40 W CA -0.957 56.238 57.345 -0.250 0.000 1.224 40 W CB 0.490 29.842 29.460 -0.179 0.000 1.335 40 W HN 0.544 nan 8.180 nan 0.000 0.452 41 H N 4.892 123.237 119.070 -1.208 0.000 3.017 41 H HA -0.028 4.957 4.556 0.715 0.000 0.276 41 H C 0.237 174.592 175.328 -1.621 0.000 1.062 41 H CA 0.007 55.078 56.048 -1.628 0.000 1.486 41 H CB 0.637 29.280 29.762 -1.865 0.000 1.507 41 H HN 0.352 nan 8.280 nan 0.000 0.508 42 N N 4.797 123.084 118.700 -0.690 0.000 2.878 42 N HA 0.066 5.236 4.740 0.717 0.000 0.282 42 N C -1.551 173.944 175.510 -0.026 0.000 1.284 42 N CA -0.181 52.735 53.050 -0.224 0.000 1.053 42 N CB -0.489 38.181 38.487 0.305 0.000 1.382 42 N HN 0.411 nan 8.380 nan 0.000 0.529 43 F N -2.921 116.910 119.950 -0.198 0.000 2.829 43 F HA 0.324 5.265 4.527 0.691 0.000 0.319 43 F C -1.584 174.145 175.800 -0.119 0.000 1.153 43 F CA -1.548 56.384 58.000 -0.113 0.000 0.912 43 F CB 0.503 39.468 39.000 -0.059 0.000 1.292 43 F HN -0.237 nan 8.300 nan 0.000 0.447 44 D N 1.503 121.996 120.400 0.155 0.000 2.414 44 D HA 0.278 5.348 4.640 0.717 0.000 0.232 44 D C -0.241 176.166 176.300 0.178 0.000 1.070 44 D CA -0.367 53.667 54.000 0.058 0.000 0.839 44 D CB 0.852 41.646 40.800 -0.010 0.000 1.079 44 D HN 0.696 nan 8.370 nan 0.000 0.521 45 N N 3.066 121.884 118.700 0.198 0.000 2.204 45 N HA 0.197 5.367 4.740 0.717 0.000 0.219 45 N C 1.083 176.625 175.510 0.054 0.000 1.151 45 N CA 0.248 53.411 53.050 0.188 0.000 0.867 45 N CB 0.811 39.501 38.487 0.337 0.000 1.043 45 N HN 0.555 nan 8.380 nan 0.000 0.516 46 G N -0.030 108.747 108.800 -0.038 0.000 2.316 46 G HA2 -0.296 4.094 3.960 0.717 0.000 0.203 46 G HA3 -0.296 4.094 3.960 0.717 0.000 0.203 46 G C 0.869 175.632 174.900 -0.229 0.000 0.999 46 G CA 0.380 45.423 45.100 -0.094 0.000 0.649 46 G HN 0.540 nan 8.290 nan 0.000 0.489 47 T N -0.212 114.114 114.554 -0.379 0.000 3.129 47 T HA 0.504 5.285 4.350 0.717 0.000 0.251 47 T C 1.817 176.272 174.700 -0.408 0.000 1.117 47 T CA 1.365 63.131 62.100 -0.557 0.000 1.034 47 T CB 0.482 68.758 68.868 -0.986 0.000 0.968 47 T HN 2.354 nan 8.240 nan 0.000 0.526 48 G N 1.051 109.676 108.800 -0.292 0.000 2.796 48 G HA2 -0.087 4.303 3.960 0.717 0.000 0.571 48 G HA3 -0.087 4.303 3.960 0.717 0.000 0.571 48 G C -0.785 173.929 174.900 -0.309 0.000 1.370 48 G CA -0.524 44.430 45.100 -0.242 0.000 0.856 48 G HN 0.583 nan 8.290 nan 0.000 0.538 49 I N 0.197 120.617 120.570 -0.250 0.000 2.441 49 I HA 0.524 5.124 4.170 0.717 0.000 0.295 49 I C 0.363 176.349 176.117 -0.217 0.000 0.994 49 I CA -0.801 60.330 61.300 -0.282 0.000 1.144 49 I CB 1.635 39.525 38.000 -0.183 0.000 1.314 49 I HN 0.404 nan 8.210 nan 0.000 0.445 50 I N 5.971 126.422 120.570 -0.198 0.000 2.355 50 I HA 0.259 4.860 4.170 0.717 0.000 0.288 50 I C -0.248 176.005 176.117 0.227 0.000 0.999 50 I CA -0.971 60.324 61.300 -0.008 0.000 1.163 50 I CB 1.211 39.226 38.000 0.025 0.000 1.316 50 I HN 0.402 nan 8.210 nan 0.000 0.454 51 K N 4.860 125.260 120.400 0.001 0.000 2.485 51 K HA 0.103 4.853 4.320 0.717 0.000 0.277 51 K C 0.958 177.645 176.600 0.144 0.000 0.990 51 K CA 0.052 56.276 56.287 -0.104 0.000 0.994 51 K CB 0.487 32.797 32.500 -0.318 0.000 0.906 51 K HN 0.530 nan 8.250 nan 0.000 0.488 52 L N 2.395 123.731 121.223 0.187 0.000 2.051 52 L HA -0.318 4.453 4.340 0.717 0.000 0.214 52 L C 1.719 178.578 176.870 -0.020 0.000 1.076 52 L CA 1.696 56.482 54.840 -0.089 0.000 0.758 52 L CB -0.303 41.567 42.059 -0.316 0.000 0.890 52 L HN 0.646 nan 8.230 nan 0.000 0.433 53 K N -0.435 119.947 120.400 -0.031 0.000 2.360 53 K HA -0.136 4.614 4.320 0.717 0.000 0.201 53 K C 0.821 177.428 176.600 0.012 0.000 1.046 53 K CA 0.896 57.140 56.287 -0.071 0.000 0.945 53 K CB -0.054 32.262 32.500 -0.306 0.000 0.750 53 K HN 0.332 nan 8.250 nan 0.000 0.464 54 D N 0.158 120.577 120.400 0.032 0.000 2.349 54 D HA 0.015 5.085 4.640 0.717 0.000 0.214 54 D C -0.117 176.262 176.300 0.131 0.000 1.063 54 D CA 0.095 54.132 54.000 0.062 0.000 0.847 54 D CB 0.343 41.165 40.800 0.037 0.000 0.933 54 D HN -0.167 nan 8.370 nan 0.000 0.513 55 V N 1.412 121.416 119.914 0.151 0.000 2.585 55 V HA -0.016 4.534 4.120 0.717 0.000 0.296 55 V C 0.980 177.231 176.094 0.261 0.000 1.035 55 V CA -0.320 62.112 62.300 0.221 0.000 1.084 55 V CB 1.220 33.136 31.823 0.154 0.000 0.953 55 V HN 0.085 nan 8.190 nan 0.000 0.483 56 S N 7.630 123.556 115.700 0.378 0.000 2.563 56 S HA 0.064 4.965 4.470 0.717 0.000 0.294 56 S C -0.821 173.925 174.600 0.243 0.000 1.279 56 S CA -0.673 57.685 58.200 0.263 0.000 1.069 56 S CB 0.622 63.982 63.200 0.267 0.000 0.828 56 S HN 0.735 nan 8.310 nan 0.000 0.497 57 P HA 0.016 nan 4.420 nan 0.000 0.237 57 P C 0.471 177.796 177.300 0.041 0.000 1.178 57 P CA 0.665 63.810 63.100 0.075 0.000 0.766 57 P CB 0.085 31.800 31.700 0.025 0.000 0.876 58 K N -1.091 119.288 120.400 -0.036 0.000 2.365 58 K HA -0.067 4.683 4.320 0.717 0.000 0.199 58 K C 0.368 176.877 176.600 -0.151 0.000 1.045 58 K CA 0.481 56.685 56.287 -0.138 0.000 0.962 58 K CB -0.169 32.181 32.500 -0.250 0.000 0.759 58 K HN 0.231 nan 8.250 nan 0.000 0.469 59 W N 1.723 123.087 121.300 0.106 0.000 2.311 59 W HA 0.050 5.153 4.660 0.738 0.000 0.310 59 W C 0.798 177.347 176.519 0.049 0.000 1.274 59 W CA -0.731 56.673 57.345 0.097 0.000 1.215 59 W CB 0.586 30.101 29.460 0.092 0.000 1.227 59 W HN -0.015 nan 8.180 nan 0.000 0.523 60 D N 1.626 122.184 120.400 0.263 0.000 2.240 60 D HA 0.005 5.075 4.640 0.717 0.000 0.206 60 D C 0.045 176.418 176.300 0.122 0.000 0.963 60 D CA 0.942 55.024 54.000 0.136 0.000 0.863 60 D CB 0.483 41.328 40.800 0.075 0.000 0.973 60 D HN 0.019 nan 8.370 nan 0.000 0.501 61 V N 1.481 121.489 119.914 0.156 0.000 2.638 61 V HA 0.326 4.877 4.120 0.717 0.000 0.306 61 V C -0.667 175.450 176.094 0.038 0.000 1.052 61 V CA -0.776 61.579 62.300 0.092 0.000 0.885 61 V CB 2.520 34.419 31.823 0.127 0.000 0.999 61 V HN -0.166 nan 8.190 nan 0.000 0.424 62 I N 4.124 124.673 120.570 -0.035 0.000 2.355 62 I HA 0.424 5.025 4.170 0.717 0.000 0.288 62 I C -0.089 175.946 176.117 -0.136 0.000 0.999 62 I CA -0.182 61.047 61.300 -0.117 0.000 1.163 62 I CB 1.471 39.380 38.000 -0.152 0.000 1.316 62 I HN 0.464 nan 8.210 nan 0.000 0.454 63 N N 6.151 124.712 118.700 -0.231 0.000 2.469 63 N HA 0.217 5.387 4.740 0.717 0.000 0.239 63 N C -0.581 174.875 175.510 -0.089 0.000 1.053 63 N CA -0.307 52.569 53.050 -0.289 0.000 0.937 63 N CB 1.221 39.228 38.487 -0.801 0.000 1.163 63 N HN 0.210 nan 8.380 nan 0.000 0.509 64 V N 1.861 121.778 119.914 0.006 0.000 2.485 64 V HA 0.085 4.636 4.120 0.717 0.000 0.287 64 V C 0.361 176.536 176.094 0.135 0.000 1.022 64 V CA 0.202 62.639 62.300 0.228 0.000 1.067 64 V CB 0.168 32.136 31.823 0.241 0.000 0.967 64 V HN 0.516 nan 8.190 nan 0.000 0.479 65 S N 6.025 121.812 115.700 0.145 0.000 2.596 65 S HA 0.790 5.690 4.470 0.717 0.000 0.318 65 S C -0.837 173.828 174.600 0.108 0.000 1.097 65 S CA -0.378 57.599 58.200 -0.371 0.000 1.080 65 S CB 0.839 63.475 63.200 -0.941 0.000 0.991 65 S HN 0.463 nan 8.310 nan 0.000 0.471 66 F N 0.352 120.603 119.950 0.502 0.000 2.629 66 F HA 0.649 5.435 4.527 0.431 0.000 0.316 66 F C 0.828 176.849 175.800 0.369 0.000 1.081 66 F CA -0.971 57.249 58.000 0.366 0.000 0.954 66 F CB 1.418 40.573 39.000 0.258 0.000 1.337 66 F HN 0.631 nan 8.300 nan 0.000 0.474 67 G N 1.114 110.187 108.800 0.456 0.000 2.364 67 G HA2 0.493 4.884 3.960 0.717 0.000 0.267 67 G HA3 0.493 4.884 3.960 0.717 0.000 0.267 67 G C -0.910 174.168 174.900 0.298 0.000 1.233 67 G CA -0.216 45.097 45.100 0.355 0.000 0.885 67 G HN 0.597 nan 8.290 nan 0.000 0.490 68 E N 0.512 120.863 120.200 0.252 0.000 2.320 68 E HA 0.567 5.347 4.350 0.717 0.000 0.264 68 E C -0.170 176.510 176.600 0.133 0.000 0.923 68 E CA -0.824 55.675 56.400 0.165 0.000 0.796 68 E CB 2.045 31.825 29.700 0.133 0.000 1.262 68 E HN 0.557 nan 8.360 nan 0.000 0.428 69 T N -1.847 112.763 114.554 0.095 0.000 2.950 69 T HA 0.699 5.480 4.350 0.717 0.000 0.288 69 T C 0.382 175.117 174.700 0.058 0.000 1.035 69 T CA -0.705 61.447 62.100 0.087 0.000 1.028 69 T CB 1.739 70.655 68.868 0.080 0.000 1.109 69 T HN 0.511 nan 8.240 nan 0.000 0.514 70 G N -0.239 108.595 108.800 0.055 0.000 2.890 70 G HA2 0.527 4.917 3.960 0.717 0.000 0.189 70 G HA3 0.527 4.917 3.960 0.717 0.000 0.189 70 G C 1.191 176.109 174.900 0.030 0.000 1.342 70 G CA -0.353 44.770 45.100 0.039 0.000 1.026 70 G HN 1.001 nan 8.290 nan 0.000 0.579 71 G N 0.407 109.222 108.800 0.025 0.000 2.503 71 G HA2 -0.251 4.139 3.960 0.717 0.000 0.221 71 G HA3 -0.251 4.139 3.960 0.717 0.000 0.221 71 G C 1.277 176.190 174.900 0.021 0.000 1.131 71 G CA 1.875 46.986 45.100 0.019 0.000 0.756 71 G HN 0.661 nan 8.290 nan 0.000 0.572 72 D N -0.468 119.949 120.400 0.029 0.000 2.363 72 D HA -0.055 5.016 4.640 0.717 0.000 0.220 72 D C 1.211 177.530 176.300 0.032 0.000 0.994 72 D CA -0.120 53.898 54.000 0.030 0.000 0.890 72 D CB -0.228 40.595 40.800 0.037 0.000 0.906 72 D HN 0.054 nan 8.370 nan 0.000 0.530 73 R N -0.519 120.001 120.500 0.033 0.000 3.610 73 R HA -0.185 4.585 4.340 0.717 0.000 0.274 73 R C 0.791 177.113 176.300 0.038 0.000 1.123 73 R CA 1.097 57.214 56.100 0.028 0.000 0.747 73 R CB -2.897 27.406 30.300 0.005 0.000 1.149 73 R HN 0.591 nan 8.270 nan 0.000 0.471 74 S N -4.340 111.407 115.700 0.079 0.000 2.918 74 S HA 0.084 4.984 4.470 0.717 0.000 0.264 74 S C 0.515 175.246 174.600 0.219 0.000 1.078 74 S CA -0.119 58.157 58.200 0.126 0.000 0.918 74 S CB 0.726 63.980 63.200 0.089 0.000 0.882 74 S HN 0.084 nan 8.310 nan 0.000 0.466 75 T N 3.551 118.193 114.554 0.148 0.000 2.737 75 T HA 0.563 5.343 4.350 0.717 0.000 0.296 75 T C -0.337 174.449 174.700 0.144 0.000 0.922 75 T CA -0.195 61.986 62.100 0.134 0.000 1.079 75 T CB 1.213 70.136 68.868 0.092 0.000 0.892 75 T HN 0.198 nan 8.240 nan 0.000 0.514 76 V N 4.982 124.985 119.914 0.147 0.000 2.461 76 V HA 0.282 4.832 4.120 0.717 0.000 0.275 76 V C 0.442 176.626 176.094 0.150 0.000 1.047 76 V CA -0.462 61.930 62.300 0.153 0.000 0.955 76 V CB 0.855 32.756 31.823 0.129 0.000 0.988 76 V HN 0.834 nan 8.190 nan 0.000 0.471 77 E N 3.779 124.082 120.200 0.172 0.000 2.244 77 E HA 0.666 5.446 4.350 0.717 0.000 0.266 77 E C -1.415 175.354 176.600 0.281 0.000 0.914 77 E CA -0.645 55.870 56.400 0.192 0.000 0.794 77 E CB 3.005 32.783 29.700 0.130 0.000 1.210 77 E HN 0.529 nan 8.360 nan 0.000 0.414 78 F N 1.033 121.055 119.950 0.120 0.000 2.588 78 F HA 0.364 5.322 4.527 0.719 0.000 0.318 78 F C -1.328 174.503 175.800 0.052 0.000 1.155 78 F CA -0.385 57.665 58.000 0.083 0.000 0.967 78 F CB 1.969 41.020 39.000 0.085 0.000 1.236 78 F HN 0.341 nan 8.300 nan 0.000 0.455 79 S N 7.548 122.798 115.700 -0.750 0.000 2.594 79 S HA 0.629 5.529 4.470 0.717 0.000 0.296 79 S C -2.891 171.075 174.600 -1.056 0.000 1.124 79 S CA -1.642 56.188 58.200 -0.617 0.000 1.011 79 S CB 1.448 64.491 63.200 -0.261 0.000 1.016 79 S HN 0.448 nan 8.310 nan 0.000 0.485 80 P HA 0.015 nan 4.420 nan 0.000 0.266 80 P C 0.836 177.794 177.300 -0.570 0.000 1.195 80 P CA -0.091 62.339 63.100 -1.117 0.000 0.768 80 P CB 0.787 31.754 31.700 -1.223 0.000 0.838 81 V N 2.921 122.629 119.914 -0.343 0.000 2.970 81 V HA -0.064 4.486 4.120 0.717 0.000 0.260 81 V C 0.247 176.391 176.094 0.084 0.000 1.100 81 V CA 1.275 63.529 62.300 -0.076 0.000 1.122 81 V CB -1.150 30.681 31.823 0.013 0.000 0.721 81 V HN 0.629 nan 8.190 nan 0.000 0.483 82 Y N -2.339 117.973 120.300 0.020 0.000 2.562 82 Y HA 0.749 5.728 4.550 0.715 0.000 0.345 82 Y C -0.089 175.871 175.900 0.099 0.000 1.045 82 Y CA -0.864 57.278 58.100 0.070 0.000 1.028 82 Y CB 0.957 39.492 38.460 0.124 0.000 1.297 82 Y HN 0.267 nan 8.280 nan 0.000 0.463 83 G N 1.252 110.166 108.800 0.191 0.000 2.814 83 G HA2 0.131 4.522 3.960 0.717 0.000 0.677 83 G HA3 0.131 4.522 3.960 0.717 0.000 0.677 83 G C -0.237 174.692 174.900 0.048 0.000 1.429 83 G CA -0.428 44.752 45.100 0.134 0.000 0.868 83 G HN 1.632 nan 8.290 nan 0.000 0.553 84 T N -1.713 112.885 114.554 0.073 0.000 2.788 84 T HA 0.459 5.239 4.350 0.717 0.000 0.287 84 T C 1.165 175.930 174.700 0.110 0.000 1.007 84 T CA 0.702 62.843 62.100 0.068 0.000 1.005 84 T CB 0.935 69.841 68.868 0.063 0.000 1.012 84 T HN 0.493 nan 8.240 nan 0.000 0.530 85 D N 0.887 121.366 120.400 0.131 0.000 2.123 85 D HA -0.095 4.975 4.640 0.717 0.000 0.196 85 D C 2.349 178.776 176.300 0.211 0.000 0.992 85 D CA 1.796 55.944 54.000 0.245 0.000 0.833 85 D CB -0.869 40.010 40.800 0.131 0.000 0.954 85 D HN 0.742 nan 8.370 nan 0.000 0.455 86 A N 1.212 124.094 122.820 0.103 0.000 1.902 86 A HA -0.196 4.554 4.320 0.717 0.000 0.217 86 A C 1.874 179.512 177.584 0.089 0.000 1.181 86 A CA 1.722 53.800 52.037 0.069 0.000 0.623 86 A CB -0.429 18.594 19.000 0.038 0.000 0.818 86 A HN 0.059 nan 8.150 nan 0.000 0.443 87 D N -1.159 119.303 120.400 0.104 0.000 2.123 87 D HA -0.154 4.916 4.640 0.717 0.000 0.196 87 D C 1.654 178.018 176.300 0.107 0.000 0.992 87 D CA 1.329 55.389 54.000 0.101 0.000 0.833 87 D CB -0.369 40.504 40.800 0.122 0.000 0.954 87 D HN 0.448 nan 8.370 nan 0.000 0.455 88 F N 1.769 121.699 119.950 -0.032 0.000 2.146 88 F HA -0.105 4.845 4.527 0.706 0.000 0.298 88 F C 2.347 178.127 175.800 -0.032 0.000 1.096 88 F CA 1.223 59.166 58.000 -0.096 0.000 1.275 88 F CB -0.055 38.880 39.000 -0.108 0.000 1.008 88 F HN -0.224 nan 8.300 nan 0.000 0.480 89 K N -0.558 119.951 120.400 0.182 0.000 2.074 89 K HA -0.233 4.517 4.320 0.717 0.000 0.209 89 K C 2.495 179.050 176.600 -0.076 0.000 1.048 89 K CA 1.669 57.979 56.287 0.039 0.000 0.926 89 K CB -0.514 32.013 32.500 0.045 0.000 0.713 89 K HN 0.284 nan 8.250 nan 0.000 0.444 90 S N 0.582 116.259 115.700 -0.038 0.000 2.368 90 S HA -0.143 4.757 4.470 0.717 0.000 0.224 90 S C 1.353 175.918 174.600 -0.059 0.000 1.029 90 S CA 1.675 59.855 58.200 -0.035 0.000 0.988 90 S CB -0.332 62.866 63.200 -0.003 0.000 0.838 90 S HN 0.338 nan 8.310 nan 0.000 0.462 91 D N 1.159 121.484 120.400 -0.125 0.000 2.144 91 D HA -0.012 5.058 4.640 0.717 0.000 0.199 91 D C 1.804 177.988 176.300 -0.193 0.000 0.984 91 D CA 0.925 54.834 54.000 -0.153 0.000 0.834 91 D CB -0.314 40.362 40.800 -0.207 0.000 0.955 91 D HN 0.467 nan 8.370 nan 0.000 0.465 92 I N 0.411 120.772 120.570 -0.348 0.000 2.252 92 I HA -0.227 4.373 4.170 0.717 0.000 0.245 92 I C 2.260 178.270 176.117 -0.178 0.000 1.102 92 I CA 0.722 61.816 61.300 -0.344 0.000 1.385 92 I CB -0.094 37.625 38.000 -0.467 0.000 1.064 92 I HN -0.106 nan 8.210 nan 0.000 0.414 93 S N 0.050 115.676 115.700 -0.123 0.000 2.370 93 S HA -0.260 4.640 4.470 0.717 0.000 0.226 93 S C 1.921 176.504 174.600 -0.028 0.000 1.033 93 S CA 1.496 59.655 58.200 -0.068 0.000 1.011 93 S CB -0.514 62.661 63.200 -0.041 0.000 0.852 93 S HN 0.459 nan 8.310 nan 0.000 0.457 94 Y N 2.354 122.588 120.300 -0.111 0.000 2.097 94 Y HA -0.169 4.810 4.550 0.715 0.000 0.282 94 Y C 1.943 177.792 175.900 -0.086 0.000 1.152 94 Y CA 1.486 59.535 58.100 -0.085 0.000 1.136 94 Y CB -0.563 37.849 38.460 -0.080 0.000 0.975 94 Y HN 0.128 nan 8.280 nan 0.000 0.498 95 L N 0.275 121.467 121.223 -0.052 0.000 2.042 95 L HA -0.283 4.487 4.340 0.717 0.000 0.210 95 L C 2.485 179.251 176.870 -0.173 0.000 1.076 95 L CA 1.917 56.672 54.840 -0.140 0.000 0.749 95 L CB -0.611 41.399 42.059 -0.081 0.000 0.893 95 L HN 0.225 nan 8.230 nan 0.000 0.432 96 K N -0.145 120.171 120.400 -0.139 0.000 2.147 96 K HA -0.150 4.601 4.320 0.717 0.000 0.205 96 K C 2.317 178.841 176.600 -0.126 0.000 1.049 96 K CA 1.632 57.850 56.287 -0.115 0.000 0.936 96 K CB -0.201 32.241 32.500 -0.097 0.000 0.722 96 K HN 0.394 nan 8.250 nan 0.000 0.446 97 S N 1.022 116.624 115.700 -0.163 0.000 2.423 97 S HA -0.064 4.836 4.470 0.717 0.000 0.231 97 S C 1.528 176.011 174.600 -0.194 0.000 1.014 97 S CA 0.895 58.997 58.200 -0.164 0.000 0.965 97 S CB 0.030 63.126 63.200 -0.173 0.000 0.785 97 S HN 0.075 nan 8.310 nan 0.000 0.495 98 K N 0.860 121.105 120.400 -0.258 0.000 2.458 98 K HA 0.264 5.015 4.320 0.717 0.000 0.194 98 K C 1.362 177.886 176.600 -0.126 0.000 1.024 98 K CA 0.572 56.727 56.287 -0.219 0.000 1.108 98 K CB -0.248 32.075 32.500 -0.295 0.000 0.846 98 K HN 0.619 nan 8.250 nan 0.000 0.518 99 G N 1.667 110.405 108.800 -0.103 0.000 2.176 99 G HA2 -0.233 4.157 3.960 0.717 0.000 0.253 99 G HA3 -0.233 4.157 3.960 0.717 0.000 0.253 99 G C 0.007 174.879 174.900 -0.046 0.000 0.979 99 G CA 0.010 45.072 45.100 -0.063 0.000 0.641 99 G HN 0.150 nan 8.290 nan 0.000 0.530 100 K N 0.491 120.856 120.400 -0.058 0.000 2.154 100 K HA 0.525 5.276 4.320 0.717 0.000 0.264 100 K C 0.353 176.930 176.600 -0.037 0.000 1.008 100 K CA -0.232 56.037 56.287 -0.030 0.000 0.937 100 K CB 0.830 33.313 32.500 -0.028 0.000 1.002 100 K HN 0.101 nan 8.250 nan 0.000 0.469 101 K N 1.285 121.675 120.400 -0.016 0.000 2.159 101 K HA 0.378 5.128 4.320 0.717 0.000 0.266 101 K C -0.560 176.018 176.600 -0.038 0.000 0.975 101 K CA -0.856 55.414 56.287 -0.028 0.000 0.865 101 K CB 1.655 34.151 32.500 -0.007 0.000 1.087 101 K HN 0.216 nan 8.250 nan 0.000 0.446 102 V N 3.156 123.042 119.914 -0.047 0.000 2.350 102 V HA 0.322 4.872 4.120 0.717 0.000 0.285 102 V C -0.140 175.998 176.094 0.073 0.000 1.014 102 V CA -0.963 61.324 62.300 -0.022 0.000 0.831 102 V CB 1.648 33.423 31.823 -0.079 0.000 1.000 102 V HN 0.386 nan 8.190 nan 0.000 0.433 103 V N 5.604 125.513 119.914 -0.009 0.000 2.667 103 V HA 0.485 5.035 4.120 0.717 0.000 0.308 103 V C -0.373 175.530 176.094 -0.318 0.000 1.048 103 V CA -0.790 61.432 62.300 -0.130 0.000 0.928 103 V CB 2.149 33.878 31.823 -0.156 0.000 1.004 103 V HN 0.693 nan 8.190 nan 0.000 0.444 104 L N 4.062 124.899 121.223 -0.644 0.000 2.260 104 L HA 0.496 5.267 4.340 0.717 0.000 0.289 104 L C 0.334 177.016 176.870 -0.314 0.000 1.057 104 L CA 0.702 55.023 54.840 -0.866 0.000 0.811 104 L CB 1.256 42.483 42.059 -1.388 0.000 1.184 104 L HN 0.684 nan 8.230 nan 0.000 0.429 105 S N 5.702 121.345 115.700 -0.096 0.000 2.489 105 S HA 0.575 5.476 4.470 0.717 0.000 0.277 105 S C -0.192 174.618 174.600 0.349 0.000 1.230 105 S CA -0.547 57.779 58.200 0.210 0.000 1.053 105 S CB 0.027 63.493 63.200 0.443 0.000 0.955 105 S HN 0.518 nan 8.310 nan 0.000 0.488 106 I N 5.208 125.951 120.570 0.289 0.000 2.321 106 I HA 0.665 5.266 4.170 0.717 0.000 0.291 106 I C 0.948 177.170 176.117 0.175 0.000 0.998 106 I CA 0.125 61.575 61.300 0.250 0.000 1.227 106 I CB 1.117 39.257 38.000 0.233 0.000 1.368 106 I HN 0.938 nan 8.210 nan 0.000 0.466 107 G N 3.615 112.443 108.800 0.046 0.000 2.233 107 G HA2 0.428 4.818 3.960 0.717 0.000 0.162 107 G HA3 0.428 4.818 3.960 0.717 0.000 0.162 107 G C -0.129 174.349 174.900 -0.704 0.000 1.327 107 G CA 0.078 45.036 45.100 -0.237 0.000 1.187 107 G HN 1.324 nan 8.290 nan 0.000 0.479 108 G N -1.162 107.000 108.800 -1.063 0.000 2.725 108 G HA2 0.043 4.433 3.960 0.717 0.000 0.220 108 G HA3 0.043 4.433 3.960 0.717 0.000 0.220 108 G C 0.734 175.325 174.900 -0.515 0.000 1.357 108 G CA 1.020 45.413 45.100 -1.179 0.000 0.866 108 G HN 1.342 nan 8.290 nan 0.000 0.548 109 Q N -0.254 119.330 119.800 -0.361 0.000 2.172 109 Q HA -0.016 4.754 4.340 0.717 0.000 0.200 109 Q C 1.713 177.620 176.000 -0.155 0.000 0.964 109 Q CA 1.635 57.308 55.803 -0.217 0.000 0.855 109 Q CB -0.000 28.635 28.738 -0.171 0.000 0.918 109 Q HN 0.482 nan 8.270 nan 0.000 0.444 110 N N -0.673 117.943 118.700 -0.139 0.000 2.235 110 N HA 0.105 5.276 4.740 0.717 0.000 0.209 110 N C 0.137 175.623 175.510 -0.040 0.000 1.122 110 N CA 0.225 53.233 53.050 -0.070 0.000 0.845 110 N CB 1.217 39.680 38.487 -0.040 0.000 1.004 110 N HN 0.179 nan 8.380 nan 0.000 0.499 111 G N -0.301 108.449 108.800 -0.084 0.000 4.144 111 G HA2 0.181 4.572 3.960 0.717 0.000 0.297 111 G HA3 0.181 4.572 3.960 0.717 0.000 0.297 111 G C -0.186 174.686 174.900 -0.047 0.000 1.090 111 G CA -0.204 44.876 45.100 -0.033 0.000 0.870 111 G HN 0.008 nan 8.290 nan 0.000 0.532 112 V N 1.195 121.073 119.914 -0.061 0.000 2.540 112 V HA 0.107 4.657 4.120 0.717 0.000 0.297 112 V C 0.260 176.327 176.094 -0.045 0.000 1.024 112 V CA 0.208 62.468 62.300 -0.066 0.000 1.105 112 V CB 1.244 33.033 31.823 -0.057 0.000 0.938 112 V HN 0.052 nan 8.190 nan 0.000 0.482 113 V N 7.090 126.955 119.914 -0.082 0.000 2.448 113 V HA 0.509 5.059 4.120 0.717 0.000 0.295 113 V C -0.222 175.782 176.094 -0.150 0.000 1.025 113 V CA -0.511 61.718 62.300 -0.119 0.000 0.859 113 V CB 1.695 33.382 31.823 -0.226 0.000 0.988 113 V HN 0.640 nan 8.190 nan 0.000 0.431 114 L N 6.283 127.436 121.223 -0.117 0.000 2.376 114 L HA 0.586 5.357 4.340 0.717 0.000 0.275 114 L C -0.729 176.080 176.870 -0.103 0.000 0.987 114 L CA -0.399 54.384 54.840 -0.095 0.000 0.828 114 L CB 1.807 43.842 42.059 -0.040 0.000 1.249 114 L HN 0.475 nan 8.230 nan 0.000 0.409 115 L N 5.165 126.315 121.223 -0.121 0.000 2.581 115 L HA 0.312 5.083 4.340 0.717 0.000 0.241 115 L C -1.585 175.254 176.870 -0.053 0.000 1.265 115 L CA -1.177 53.604 54.840 -0.098 0.000 0.954 115 L CB 0.820 42.785 42.059 -0.157 0.000 1.269 115 L HN 0.387 nan 8.230 nan 0.000 0.475 116 P HA -0.064 nan 4.420 nan 0.000 0.225 116 P C -0.360 176.935 177.300 -0.008 0.000 1.156 116 P CA 1.030 64.121 63.100 -0.014 0.000 0.787 116 P CB 0.170 31.866 31.700 -0.007 0.000 0.802 117 D N -3.221 117.176 120.400 -0.006 0.000 2.677 117 D HA 0.034 5.105 4.640 0.717 0.000 0.298 117 D C 0.612 176.916 176.300 0.007 0.000 1.250 117 D CA -0.847 53.154 54.000 0.001 0.000 0.888 117 D CB -0.631 40.172 40.800 0.004 0.000 1.397 117 D HN -0.356 nan 8.370 nan 0.000 0.461 118 N N -0.581 118.126 118.700 0.011 0.000 2.166 118 N HA -0.193 4.978 4.740 0.717 0.000 0.186 118 N C 1.700 177.224 175.510 0.023 0.000 1.019 118 N CA 1.393 54.453 53.050 0.017 0.000 0.856 118 N CB -0.078 38.417 38.487 0.014 0.000 0.993 118 N HN 0.529 nan 8.380 nan 0.000 0.426 119 A N 1.029 123.861 122.820 0.020 0.000 1.883 119 A HA -0.070 4.680 4.320 0.717 0.000 0.217 119 A C 2.394 180.000 177.584 0.036 0.000 1.186 119 A CA 1.984 54.036 52.037 0.024 0.000 0.624 119 A CB -0.914 18.098 19.000 0.019 0.000 0.822 119 A HN 0.426 nan 8.150 nan 0.000 0.444 120 A N -0.386 122.453 122.820 0.033 0.000 1.877 120 A HA -0.168 4.583 4.320 0.717 0.000 0.216 120 A C 2.146 179.777 177.584 0.078 0.000 1.186 120 A CA 2.011 54.074 52.037 0.044 0.000 0.620 120 A CB -0.506 18.503 19.000 0.015 0.000 0.822 120 A HN 0.559 nan 8.150 nan 0.000 0.443 121 K N -0.457 119.980 120.400 0.061 0.000 2.074 121 K HA -0.237 4.514 4.320 0.717 0.000 0.209 121 K C 1.408 178.099 176.600 0.153 0.000 1.048 121 K CA 1.871 58.221 56.287 0.106 0.000 0.926 121 K CB -0.266 32.272 32.500 0.063 0.000 0.713 121 K HN 0.425 nan 8.250 nan 0.000 0.444 122 D N 0.290 120.743 120.400 0.088 0.000 2.097 122 D HA -0.146 4.924 4.640 0.717 0.000 0.195 122 D C 2.096 178.437 176.300 0.068 0.000 0.989 122 D CA 1.115 55.151 54.000 0.061 0.000 0.827 122 D CB -0.111 40.708 40.800 0.033 0.000 0.966 122 D HN 0.269 nan 8.370 nan 0.000 0.456 123 R N -0.285 120.266 120.500 0.085 0.000 2.091 123 R HA -0.141 4.629 4.340 0.717 0.000 0.238 123 R C 2.334 178.708 176.300 0.122 0.000 1.136 123 R CA 0.812 56.965 56.100 0.087 0.000 0.959 123 R CB -0.533 29.820 30.300 0.088 0.000 0.856 123 R HN 0.187 nan 8.270 nan 0.000 0.437 124 F N 1.684 121.645 119.950 0.017 0.000 2.046 124 F HA -0.193 4.749 4.527 0.692 0.000 0.297 124 F C 2.077 177.894 175.800 0.027 0.000 1.123 124 F CA 1.417 59.431 58.000 0.025 0.000 1.199 124 F CB -0.386 38.625 39.000 0.018 0.000 0.972 124 F HN -0.133 nan 8.300 nan 0.000 0.474 125 I N 0.551 121.112 120.570 -0.014 0.000 2.118 125 I HA -0.408 4.192 4.170 0.717 0.000 0.241 125 I C 2.100 178.127 176.117 -0.151 0.000 1.070 125 I CA 2.215 63.437 61.300 -0.130 0.000 1.327 125 I CB -0.803 37.182 38.000 -0.025 0.000 1.034 125 I HN 0.276 nan 8.210 nan 0.000 0.405 126 N N 0.193 118.843 118.700 -0.083 0.000 2.084 126 N HA -0.188 4.983 4.740 0.717 0.000 0.190 126 N C 2.001 177.482 175.510 -0.049 0.000 1.030 126 N CA 1.626 54.634 53.050 -0.069 0.000 0.849 126 N CB -0.105 38.363 38.487 -0.033 0.000 1.012 126 N HN 0.380 nan 8.380 nan 0.000 0.423 127 S N 1.036 116.710 115.700 -0.043 0.000 2.368 127 S HA -0.081 4.819 4.470 0.717 0.000 0.225 127 S C 1.896 176.479 174.600 -0.028 0.000 1.030 127 S CA 0.702 58.896 58.200 -0.009 0.000 0.999 127 S CB -0.371 62.841 63.200 0.019 0.000 0.844 127 S HN 0.150 nan 8.310 nan 0.000 0.459 128 I N 2.347 122.826 120.570 -0.152 0.000 2.202 128 I HA -0.131 4.470 4.170 0.717 0.000 0.242 128 I C 2.849 178.979 176.117 0.021 0.000 1.091 128 I CA 1.394 62.608 61.300 -0.142 0.000 1.368 128 I CB -1.630 36.153 38.000 -0.361 0.000 1.058 128 I HN 0.455 nan 8.210 nan 0.000 0.410 129 Q N 0.233 120.050 119.800 0.028 0.000 2.124 129 Q HA -0.137 4.633 4.340 0.717 0.000 0.202 129 Q C 2.414 178.523 176.000 0.181 0.000 0.977 129 Q CA 1.785 57.686 55.803 0.163 0.000 0.850 129 Q CB -0.070 28.654 28.738 -0.024 0.000 0.901 129 Q HN 0.431 nan 8.270 nan 0.000 0.429 130 S N 1.047 116.808 115.700 0.101 0.000 2.356 130 S HA -0.135 4.766 4.470 0.717 0.000 0.223 130 S C 1.952 176.644 174.600 0.153 0.000 1.032 130 S CA 1.008 59.272 58.200 0.106 0.000 1.005 130 S CB -0.270 62.976 63.200 0.076 0.000 0.867 130 S HN 0.281 nan 8.310 nan 0.000 0.449 131 L N 0.877 122.221 121.223 0.201 0.000 2.017 131 L HA -0.089 4.682 4.340 0.717 0.000 0.208 131 L C 2.290 179.408 176.870 0.414 0.000 1.073 131 L CA 1.157 56.203 54.840 0.345 0.000 0.745 131 L CB -0.627 41.631 42.059 0.332 0.000 0.894 131 L HN 0.280 nan 8.230 nan 0.000 0.432 132 I N -0.052 120.713 120.570 0.324 0.000 2.208 132 I HA -0.320 4.280 4.170 0.717 0.000 0.245 132 I C 2.113 178.347 176.117 0.195 0.000 1.097 132 I CA 1.310 62.784 61.300 0.290 0.000 1.363 132 I CB -0.395 37.662 38.000 0.095 0.000 1.051 132 I HN 0.292 nan 8.210 nan 0.000 0.413 133 D N 0.646 121.173 120.400 0.212 0.000 2.117 133 D HA -0.188 4.882 4.640 0.717 0.000 0.198 133 D C 2.075 178.397 176.300 0.037 0.000 0.982 133 D CA 1.108 55.200 54.000 0.154 0.000 0.828 133 D CB -0.207 40.699 40.800 0.177 0.000 0.967 133 D HN 0.283 nan 8.370 nan 0.000 0.464 134 K N -0.455 119.942 120.400 -0.006 0.000 2.057 134 K HA -0.149 4.602 4.320 0.717 0.000 0.207 134 K C 1.285 177.650 176.600 -0.390 0.000 1.049 134 K CA 1.162 57.309 56.287 -0.232 0.000 0.931 134 K CB 0.019 32.317 32.500 -0.337 0.000 0.714 134 K HN 0.167 nan 8.250 nan 0.000 0.440 135 Y N -1.151 119.116 120.300 -0.055 0.000 2.444 135 Y HA 0.273 5.258 4.550 0.724 0.000 0.249 135 Y C 1.016 176.668 175.900 -0.414 0.000 1.134 135 Y CA 0.196 58.139 58.100 -0.262 0.000 1.261 135 Y CB 1.325 39.507 38.460 -0.464 0.000 1.143 135 Y HN 0.281 nan 8.280 nan 0.000 0.523 136 G N 0.397 109.111 108.800 -0.144 0.000 2.182 136 G HA2 -0.303 4.087 3.960 0.717 0.000 0.248 136 G HA3 -0.303 4.087 3.960 0.717 0.000 0.248 136 G C -0.161 174.636 174.900 -0.170 0.000 1.042 136 G CA -0.432 44.590 45.100 -0.129 0.000 0.775 136 G HN 0.131 nan 8.290 nan 0.000 0.501 137 F N 0.513 120.434 119.950 -0.048 0.000 2.595 137 F HA 0.215 5.201 4.527 0.766 0.000 0.359 137 F C 1.596 177.284 175.800 -0.188 0.000 1.147 137 F CA 0.275 58.198 58.000 -0.128 0.000 1.341 137 F CB 0.549 39.463 39.000 -0.143 0.000 1.104 137 F HN 0.051 nan 8.300 nan 0.000 0.603 138 D N 0.982 121.380 120.400 -0.004 0.000 2.347 138 D HA 0.189 5.259 4.640 0.717 0.000 0.213 138 D C 1.041 177.108 176.300 -0.387 0.000 0.985 138 D CA 0.946 54.862 54.000 -0.141 0.000 0.879 138 D CB 0.382 41.115 40.800 -0.112 0.000 0.919 138 D HN 0.676 nan 8.370 nan 0.000 0.526 139 G N 0.229 108.740 108.800 -0.482 0.000 2.336 139 G HA2 0.366 4.756 3.960 0.717 0.000 0.286 139 G HA3 0.366 4.756 3.960 0.717 0.000 0.286 139 G C -1.600 172.964 174.900 -0.560 0.000 1.269 139 G CA -0.544 43.920 45.100 -1.060 0.000 0.873 139 G HN 0.098 nan 8.290 nan 0.000 0.494 140 I N -2.023 118.262 120.570 -0.474 0.000 2.828 140 I HA 0.851 5.451 4.170 0.717 0.000 0.302 140 I C -1.827 174.221 176.117 -0.115 0.000 1.101 140 I CA -1.000 60.186 61.300 -0.190 0.000 1.031 140 I CB 2.604 40.604 38.000 -0.000 0.000 1.231 140 I HN 0.481 nan 8.210 nan 0.000 0.427 141 D N 4.626 125.010 120.400 -0.027 0.000 2.391 141 D HA 0.446 5.517 4.640 0.717 0.000 0.245 141 D C -0.880 175.516 176.300 0.161 0.000 1.069 141 D CA -0.487 53.557 54.000 0.073 0.000 0.831 141 D CB 1.602 42.485 40.800 0.139 0.000 1.204 141 D HN 0.447 nan 8.370 nan 0.000 0.503 142 I N 3.763 124.430 120.570 0.162 0.000 2.291 142 I HA 0.191 4.792 4.170 0.717 0.000 0.292 142 I C 0.062 176.299 176.117 0.200 0.000 1.064 142 I CA -0.131 61.281 61.300 0.187 0.000 1.269 142 I CB 0.709 38.821 38.000 0.186 0.000 1.418 142 I HN 0.495 nan 8.210 nan 0.000 0.485 143 D N 7.035 127.542 120.400 0.179 0.000 2.957 143 D HA 0.275 5.346 4.640 0.717 0.000 0.352 143 D C -0.385 175.882 176.300 -0.055 0.000 1.352 143 D CA -0.188 53.874 54.000 0.103 0.000 0.831 143 D CB 0.115 41.074 40.800 0.265 0.000 1.147 143 D HN 0.330 nan 8.370 nan 0.000 0.467 144 L N 0.353 121.564 121.223 -0.020 0.000 2.265 144 L HA 0.547 5.317 4.340 0.717 0.000 0.288 144 L C 1.497 178.241 176.870 -0.210 0.000 1.058 144 L CA -0.490 54.287 54.840 -0.106 0.000 0.809 144 L CB 1.809 43.817 42.059 -0.085 0.000 1.179 144 L HN 0.230 nan 8.230 nan 0.000 0.429 145 G N 1.274 109.923 108.800 -0.253 0.000 3.651 145 G HA2 0.307 4.698 3.960 0.717 0.000 0.279 145 G HA3 0.307 4.698 3.960 0.717 0.000 0.279 145 G C 0.059 174.859 174.900 -0.166 0.000 1.024 145 G CA 0.285 45.221 45.100 -0.273 0.000 0.813 145 G HN 0.603 nan 8.290 nan 0.000 0.518 146 S N -2.770 112.821 115.700 -0.181 0.000 2.587 146 S HA 0.559 5.460 4.470 0.717 0.000 0.269 146 S C 0.643 175.128 174.600 -0.190 0.000 1.154 146 S CA 0.383 58.493 58.200 -0.150 0.000 0.824 146 S CB 1.280 64.430 63.200 -0.084 0.000 1.118 146 S HN 1.637 nan 8.310 nan 0.000 0.462 147 G N 0.359 109.043 108.800 -0.193 0.000 2.162 147 G HA2 -0.203 4.188 3.960 0.717 0.000 0.260 147 G HA3 -0.203 4.188 3.960 0.717 0.000 0.260 147 G C -0.112 174.646 174.900 -0.237 0.000 0.976 147 G CA 0.408 45.452 45.100 -0.093 0.000 0.655 147 G HN 1.082 nan 8.290 nan 0.000 0.533 148 I N 0.593 120.852 120.570 -0.518 0.000 2.359 148 I HA 0.547 5.147 4.170 0.717 0.000 0.284 148 I C -0.446 175.359 176.117 -0.520 0.000 1.018 148 I CA -0.930 60.140 61.300 -0.384 0.000 1.173 148 I CB 0.843 38.664 38.000 -0.298 0.000 1.326 148 I HN 0.073 nan 8.210 nan 0.000 0.462 149 Y N 5.245 125.550 120.300 0.008 0.000 2.524 149 Y HA 0.484 5.470 4.550 0.727 0.000 0.347 149 Y C -0.393 175.487 175.900 -0.034 0.000 1.005 149 Y CA -0.911 57.186 58.100 -0.005 0.000 1.025 149 Y CB 1.983 40.437 38.460 -0.011 0.000 1.275 149 Y HN 0.295 nan 8.280 nan 0.000 0.460 150 L N 3.726 125.005 121.223 0.093 0.000 2.278 150 L HA 0.286 5.057 4.340 0.717 0.000 0.287 150 L C -0.204 176.693 176.870 0.045 0.000 1.072 150 L CA -0.409 54.436 54.840 0.008 0.000 0.819 150 L CB 0.083 42.047 42.059 -0.158 0.000 1.176 150 L HN 0.628 nan 8.230 nan 0.000 0.435 151 N N 1.845 120.574 118.700 0.047 0.000 2.415 151 N HA 0.106 5.276 4.740 0.717 0.000 0.248 151 N C 0.401 175.930 175.510 0.031 0.000 1.271 151 N CA -0.006 53.063 53.050 0.033 0.000 0.913 151 N CB 0.794 39.298 38.487 0.028 0.000 1.129 151 N HN 0.672 nan 8.380 nan 0.000 0.444 152 G N 0.526 109.339 108.800 0.021 0.000 2.391 152 G HA2 -0.025 4.366 3.960 0.717 0.000 0.234 152 G HA3 -0.025 4.366 3.960 0.717 0.000 0.234 152 G C 0.626 175.547 174.900 0.036 0.000 1.284 152 G CA -0.071 45.045 45.100 0.027 0.000 0.873 152 G HN 0.779 nan 8.290 nan 0.000 0.549 153 N N -0.557 118.171 118.700 0.048 0.000 2.967 153 N HA -0.165 5.005 4.740 0.717 0.000 0.212 153 N C -0.015 175.538 175.510 0.070 0.000 0.884 153 N CA 1.320 54.400 53.050 0.049 0.000 1.030 153 N CB -0.792 37.715 38.487 0.032 0.000 1.018 153 N HN 0.658 nan 8.380 nan 0.000 0.596 154 D N 1.526 121.979 120.400 0.089 0.000 2.483 154 D HA 0.245 5.316 4.640 0.717 0.000 0.220 154 D C 1.140 177.591 176.300 0.253 0.000 1.173 154 D CA 0.540 54.617 54.000 0.129 0.000 0.964 154 D CB 0.199 41.060 40.800 0.101 0.000 1.046 154 D HN 0.413 nan 8.370 nan 0.000 0.517 155 T N -0.189 114.502 114.554 0.228 0.000 3.003 155 T HA 0.119 4.900 4.350 0.717 0.000 0.261 155 T C 0.587 175.326 174.700 0.064 0.000 1.003 155 T CA -0.571 61.682 62.100 0.256 0.000 0.917 155 T CB 0.176 69.113 68.868 0.115 0.000 1.084 155 T HN 0.124 nan 8.240 nan 0.000 0.522 156 N N 1.339 120.063 118.700 0.039 0.000 2.476 156 N HA 0.280 5.450 4.740 0.717 0.000 0.257 156 N C 0.432 175.870 175.510 -0.120 0.000 0.970 156 N CA -1.435 51.512 53.050 -0.172 0.000 0.938 156 N CB 1.047 39.425 38.487 -0.183 0.000 1.144 156 N HN 0.263 nan 8.380 nan 0.000 0.500 157 F N 3.152 123.009 119.950 -0.155 0.000 2.365 157 F HA 0.179 5.137 4.527 0.719 0.000 0.300 157 F C 1.248 176.992 175.800 -0.093 0.000 1.090 157 F CA 0.800 58.801 58.000 0.002 0.000 1.408 157 F CB -0.097 38.914 39.000 0.019 0.000 1.060 157 F HN 0.321 nan 8.300 nan 0.000 0.534 158 K N 0.061 120.045 120.400 -0.694 0.000 2.296 158 K HA 0.048 4.798 4.320 0.717 0.000 0.200 158 K C -0.074 176.466 176.600 -0.101 0.000 1.048 158 K CA 0.641 56.605 56.287 -0.539 0.000 0.966 158 K CB -0.138 31.907 32.500 -0.759 0.000 0.754 158 K HN 0.262 nan 8.250 nan 0.000 0.466 159 N N 1.427 120.073 118.700 -0.089 0.000 2.726 159 N HA 0.173 5.344 4.740 0.717 0.000 0.253 159 N C -2.854 172.679 175.510 0.038 0.000 1.530 159 N CA -0.919 52.128 53.050 -0.005 0.000 0.772 159 N CB 1.576 40.040 38.487 -0.038 0.000 1.220 159 N HN 0.020 nan 8.380 nan 0.000 0.508 160 P HA 0.103 nan 4.420 nan 0.000 0.269 160 P C 0.701 178.043 177.300 0.069 0.000 1.215 160 P CA 0.122 63.286 63.100 0.106 0.000 0.780 160 P CB 1.042 32.815 31.700 0.121 0.000 0.898 161 T N -3.864 110.729 114.554 0.066 0.000 2.975 161 T HA 0.086 4.867 4.350 0.717 0.000 0.261 161 T C 0.520 175.243 174.700 0.037 0.000 0.984 161 T CA 0.012 62.139 62.100 0.045 0.000 0.911 161 T CB -0.673 68.220 68.868 0.041 0.000 1.127 161 T HN 0.271 nan 8.240 nan 0.000 0.514 162 T N 4.672 119.250 114.554 0.042 0.000 2.779 162 T HA 0.244 5.024 4.350 0.717 0.000 0.296 162 T C -1.699 173.011 174.700 0.016 0.000 0.938 162 T CA -0.894 61.224 62.100 0.030 0.000 1.119 162 T CB 1.342 70.231 68.868 0.036 0.000 0.891 162 T HN 0.022 nan 8.240 nan 0.000 0.526 163 P HA -0.203 nan 4.420 nan 0.000 0.215 163 P C 1.774 179.062 177.300 -0.020 0.000 1.163 163 P CA 0.867 63.966 63.100 -0.001 0.000 0.894 163 P CB 0.194 31.894 31.700 -0.001 0.000 0.791 164 Q N -0.124 119.661 119.800 -0.026 0.000 2.096 164 Q HA -0.196 4.574 4.340 0.717 0.000 0.208 164 Q C 1.962 177.910 176.000 -0.087 0.000 0.993 164 Q CA 1.948 57.713 55.803 -0.064 0.000 0.862 164 Q CB -1.188 27.518 28.738 -0.052 0.000 0.915 164 Q HN 0.213 nan 8.270 nan 0.000 0.416 165 I N -0.991 119.543 120.570 -0.060 0.000 2.286 165 I HA -0.193 4.407 4.170 0.717 0.000 0.245 165 I C 2.097 178.198 176.117 -0.027 0.000 1.104 165 I CA 0.647 61.910 61.300 -0.063 0.000 1.397 165 I CB -0.218 37.766 38.000 -0.028 0.000 1.072 165 I HN 0.067 nan 8.210 nan 0.000 0.417 166 V N 1.411 121.324 119.914 -0.002 0.000 2.295 166 V HA -0.276 4.274 4.120 0.717 0.000 0.246 166 V C 2.136 178.232 176.094 0.003 0.000 1.049 166 V CA 1.966 64.274 62.300 0.014 0.000 1.024 166 V CB -0.800 31.034 31.823 0.019 0.000 0.648 166 V HN 0.454 nan 8.190 nan 0.000 0.447 167 N N -0.228 118.462 118.700 -0.017 0.000 2.216 167 N HA -0.083 5.088 4.740 0.717 0.000 0.183 167 N C 1.614 177.107 175.510 -0.029 0.000 1.017 167 N CA 0.911 53.950 53.050 -0.018 0.000 0.861 167 N CB -0.412 38.055 38.487 -0.033 0.000 0.986 167 N HN 0.296 nan 8.380 nan 0.000 0.428 168 L N 1.406 122.583 121.223 -0.076 0.000 2.017 168 L HA 0.013 4.783 4.340 0.717 0.000 0.208 168 L C 2.009 178.875 176.870 -0.006 0.000 1.073 168 L CA 1.151 55.933 54.840 -0.097 0.000 0.745 168 L CB -0.585 41.371 42.059 -0.171 0.000 0.894 168 L HN 0.088 nan 8.230 nan 0.000 0.432 169 I N -1.696 118.873 120.570 -0.001 0.000 2.163 169 I HA -0.347 4.253 4.170 0.717 0.000 0.243 169 I C 2.678 178.824 176.117 0.048 0.000 1.085 169 I CA 1.606 62.926 61.300 0.034 0.000 1.347 169 I CB -0.517 37.512 38.000 0.048 0.000 1.044 169 I HN 0.305 nan 8.210 nan 0.000 0.408 170 S N 0.497 116.222 115.700 0.042 0.000 2.356 170 S HA -0.193 4.708 4.470 0.717 0.000 0.223 170 S C 2.230 176.868 174.600 0.063 0.000 1.032 170 S CA 1.461 59.687 58.200 0.044 0.000 1.005 170 S CB -0.262 62.959 63.200 0.035 0.000 0.867 170 S HN 0.463 nan 8.310 nan 0.000 0.449 171 A N 1.353 124.233 122.820 0.100 0.000 1.883 171 A HA -0.018 4.733 4.320 0.717 0.000 0.217 171 A C 2.151 179.828 177.584 0.155 0.000 1.186 171 A CA 1.637 53.778 52.037 0.173 0.000 0.624 171 A CB -0.840 18.379 19.000 0.366 0.000 0.822 171 A HN 0.633 nan 8.150 nan 0.000 0.444 172 I N -0.908 119.758 120.570 0.159 0.000 2.226 172 I HA -0.270 4.331 4.170 0.717 0.000 0.245 172 I C 2.784 178.946 176.117 0.075 0.000 1.100 172 I CA 1.326 62.711 61.300 0.141 0.000 1.374 172 I CB -0.318 37.764 38.000 0.136 0.000 1.057 172 I HN 0.296 nan 8.210 nan 0.000 0.413 173 R N 0.008 120.540 120.500 0.053 0.000 2.081 173 R HA -0.117 4.653 4.340 0.717 0.000 0.235 173 R C 2.317 178.612 176.300 -0.009 0.000 1.131 173 R CA 1.922 58.035 56.100 0.021 0.000 0.960 173 R CB -0.701 29.611 30.300 0.021 0.000 0.856 173 R HN 0.359 nan 8.270 nan 0.000 0.436 174 T N 1.601 116.154 114.554 -0.000 0.000 2.674 174 T HA -0.095 4.685 4.350 0.717 0.000 0.265 174 T C 1.990 176.655 174.700 -0.059 0.000 1.039 174 T CA 1.267 63.353 62.100 -0.025 0.000 1.150 174 T CB -0.201 68.658 68.868 -0.015 0.000 0.864 174 T HN 0.126 nan 8.240 nan 0.000 0.427 175 I N 1.173 121.711 120.570 -0.055 0.000 2.127 175 I HA -0.223 4.378 4.170 0.717 0.000 0.241 175 I C 2.834 178.792 176.117 -0.265 0.000 1.075 175 I CA 1.287 62.537 61.300 -0.083 0.000 1.334 175 I CB -0.560 37.435 38.000 -0.009 0.000 1.040 175 I HN 0.253 nan 8.210 nan 0.000 0.405 176 S N 0.838 116.339 115.700 -0.332 0.000 2.359 176 S HA -0.273 4.627 4.470 0.717 0.000 0.223 176 S C 1.742 176.165 174.600 -0.296 0.000 1.039 176 S CA 2.238 60.141 58.200 -0.495 0.000 1.042 176 S CB -0.392 62.740 63.200 -0.113 0.000 0.915 176 S HN 0.389 nan 8.310 nan 0.000 0.439 177 D N -0.178 120.134 120.400 -0.147 0.000 2.263 177 D HA -0.074 4.997 4.640 0.717 0.000 0.208 177 D C 1.630 177.854 176.300 -0.126 0.000 0.971 177 D CA 0.816 54.757 54.000 -0.097 0.000 0.867 177 D CB -0.581 40.185 40.800 -0.056 0.000 0.929 177 D HN 0.657 nan 8.370 nan 0.000 0.492 178 H N -1.182 117.708 119.070 -0.300 0.000 2.547 178 H HA -0.048 4.937 4.556 0.715 0.000 0.272 178 H C -0.231 174.707 175.328 -0.651 0.000 0.989 178 H CA 0.562 56.335 56.048 -0.458 0.000 1.214 178 H CB 0.331 29.760 29.762 -0.555 0.000 1.389 178 H HN 0.092 nan 8.280 nan 0.000 0.577 179 Y N -0.928 119.216 120.300 -0.259 0.000 2.630 179 Y HA 0.443 5.427 4.550 0.723 0.000 0.337 179 Y C 1.144 176.991 175.900 -0.088 0.000 1.051 179 Y CA -0.342 57.647 58.100 -0.184 0.000 1.121 179 Y CB 0.866 39.273 38.460 -0.088 0.000 1.299 179 Y HN 0.023 nan 8.280 nan 0.000 0.498 180 G N 0.904 109.811 108.800 0.178 0.000 2.590 180 G HA2 0.128 4.518 3.960 0.717 0.000 0.276 180 G HA3 0.128 4.518 3.960 0.717 0.000 0.276 180 G C -1.575 173.402 174.900 0.127 0.000 1.337 180 G CA -0.804 44.360 45.100 0.105 0.000 1.030 180 G HN 0.515 nan 8.290 nan 0.000 0.534 181 P HA -0.012 nan 4.420 nan 0.000 0.222 181 P C 0.463 177.821 177.300 0.098 0.000 1.147 181 P CA 0.969 64.117 63.100 0.079 0.000 0.790 181 P CB 0.273 32.002 31.700 0.047 0.000 0.780 182 D N -1.145 119.317 120.400 0.104 0.000 2.340 182 D HA 0.029 5.100 4.640 0.717 0.000 0.220 182 D C 0.314 176.667 176.300 0.088 0.000 1.039 182 D CA -0.196 53.849 54.000 0.075 0.000 0.866 182 D CB -0.752 40.075 40.800 0.045 0.000 0.913 182 D HN 0.149 nan 8.370 nan 0.000 0.523 183 F N 1.734 121.689 119.950 0.010 0.000 2.571 183 F HA 0.076 5.036 4.527 0.723 0.000 0.384 183 F C 0.158 175.939 175.800 -0.032 0.000 1.058 183 F CA -0.198 57.797 58.000 -0.009 0.000 1.200 183 F CB 0.394 39.423 39.000 0.048 0.000 1.077 183 F HN -0.168 nan 8.300 nan 0.000 0.558 184 L N 7.994 128.854 121.223 -0.605 0.000 2.275 184 L HA 0.459 5.229 4.340 0.717 0.000 0.288 184 L C -1.429 175.104 176.870 -0.562 0.000 1.046 184 L CA -1.027 53.546 54.840 -0.444 0.000 0.805 184 L CB 1.123 42.983 42.059 -0.332 0.000 1.193 184 L HN 0.676 nan 8.230 nan 0.000 0.426 185 L N 5.525 126.561 121.223 -0.312 0.000 2.343 185 L HA 0.596 5.366 4.340 0.717 0.000 0.278 185 L C -0.461 176.214 176.870 -0.325 0.000 0.996 185 L CA 0.158 54.881 54.840 -0.196 0.000 0.831 185 L CB 1.682 43.768 42.059 0.044 0.000 1.232 185 L HN 0.676 nan 8.230 nan 0.000 0.413 186 S N 4.574 120.094 115.700 -0.299 0.000 2.671 186 S HA 0.944 5.845 4.470 0.717 0.000 0.299 186 S C -0.643 173.874 174.600 -0.139 0.000 1.116 186 S CA -0.957 57.028 58.200 -0.359 0.000 0.912 186 S CB 1.924 64.872 63.200 -0.420 0.000 1.130 186 S HN 0.592 nan 8.310 nan 0.000 0.501 187 M N 0.449 119.935 119.600 -0.190 0.000 2.470 187 M HA 0.652 5.563 4.480 0.717 0.000 0.285 187 M C -1.260 174.995 176.300 -0.075 0.000 1.213 187 M CA -0.733 54.551 55.300 -0.026 0.000 0.901 187 M CB 2.678 35.323 32.600 0.074 0.000 1.718 187 M HN 0.907 nan 8.290 nan 0.000 0.469 188 A N 2.245 125.114 122.820 0.081 0.000 3.253 188 A HA 0.586 5.336 4.320 0.717 0.000 0.290 188 A C -2.711 174.778 177.584 -0.159 0.000 0.950 188 A CA -1.244 50.888 52.037 0.159 0.000 0.986 188 A CB -0.236 19.051 19.000 0.478 0.000 1.104 188 A HN 0.416 nan 8.150 nan 0.000 0.481 189 P HA 0.192 nan 4.420 nan 0.000 0.272 189 P C -0.223 176.824 177.300 -0.422 0.000 1.230 189 P CA 0.121 62.721 63.100 -0.832 0.000 0.788 189 P CB 0.814 31.642 31.700 -1.454 0.000 0.949 190 E N -0.266 119.740 120.200 -0.324 0.000 2.374 190 E HA 0.060 4.840 4.350 0.717 0.000 0.260 190 E C 1.376 177.911 176.600 -0.108 0.000 1.101 190 E CA -0.093 56.204 56.400 -0.172 0.000 0.907 190 E CB 0.169 29.816 29.700 -0.089 0.000 1.014 190 E HN 0.480 nan 8.360 nan 0.000 0.427 191 T N -0.931 113.530 114.554 -0.155 0.000 2.759 191 T HA -0.234 4.547 4.350 0.717 0.000 0.269 191 T C 1.890 176.489 174.700 -0.170 0.000 1.042 191 T CA 1.092 63.101 62.100 -0.151 0.000 1.140 191 T CB -0.285 68.500 68.868 -0.138 0.000 0.864 191 T HN 0.506 nan 8.240 nan 0.000 0.455 192 A N 0.863 123.483 122.820 -0.333 0.000 1.940 192 A HA -0.048 4.702 4.320 0.717 0.000 0.219 192 A C 2.066 179.308 177.584 -0.571 0.000 1.176 192 A CA 1.424 53.019 52.037 -0.736 0.000 0.631 192 A CB -1.199 16.916 19.000 -1.475 0.000 0.814 192 A HN 0.685 nan 8.150 nan 0.000 0.446 193 Y N -1.291 118.809 120.300 -0.333 0.000 2.561 193 Y HA 0.064 5.059 4.550 0.741 0.000 0.291 193 Y C 1.856 177.726 175.900 -0.049 0.000 1.141 193 Y CA 0.864 58.868 58.100 -0.160 0.000 1.303 193 Y CB 0.049 38.449 38.460 -0.101 0.000 1.015 193 Y HN 0.140 nan 8.280 nan 0.000 0.547 194 V N -1.882 118.055 119.914 0.038 0.000 3.938 194 V HA -0.053 4.497 4.120 0.717 0.000 0.193 194 V C 1.480 177.566 176.094 -0.014 0.000 1.148 194 V CA 0.095 62.405 62.300 0.017 0.000 1.354 194 V CB -0.472 31.335 31.823 -0.028 0.000 1.627 194 V HN -0.105 nan 8.190 nan 0.000 0.512 195 Q N 1.467 121.183 119.800 -0.140 0.000 2.170 195 Q HA -0.048 4.722 4.340 0.717 0.000 0.203 195 Q C 2.066 178.009 176.000 -0.095 0.000 0.976 195 Q CA 1.699 57.316 55.803 -0.310 0.000 0.858 195 Q CB -0.793 27.749 28.738 -0.327 0.000 0.907 195 Q HN 0.723 nan 8.270 nan 0.000 0.433 196 G N -0.066 108.787 108.800 0.088 0.000 2.479 196 G HA2 -0.229 4.162 3.960 0.717 0.000 0.220 196 G HA3 -0.229 4.162 3.960 0.717 0.000 0.220 196 G C 1.361 176.518 174.900 0.430 0.000 1.115 196 G CA 0.672 46.022 45.100 0.416 0.000 0.757 196 G HN 0.506 nan 8.290 nan 0.000 0.560 197 G N -0.319 108.677 108.800 0.327 0.000 2.501 197 G HA2 -0.266 4.125 3.960 0.717 0.000 0.220 197 G HA3 -0.266 4.125 3.960 0.717 0.000 0.220 197 G C 1.462 176.631 174.900 0.448 0.000 1.114 197 G CA 0.923 46.280 45.100 0.428 0.000 0.757 197 G HN 0.506 nan 8.290 nan 0.000 0.559 198 Y N 1.433 121.855 120.300 0.202 0.000 2.314 198 Y HA -0.021 4.958 4.550 0.716 0.000 0.293 198 Y C 2.814 178.784 175.900 0.117 0.000 1.129 198 Y CA 1.719 59.917 58.100 0.163 0.000 1.201 198 Y CB 0.222 38.642 38.460 -0.067 0.000 0.999 198 Y HN 0.212 nan 8.280 nan 0.000 0.541 199 S N -0.355 115.426 115.700 0.135 0.000 2.427 199 S HA 0.451 5.351 4.470 0.717 0.000 0.224 199 S C 0.433 174.989 174.600 -0.074 0.000 1.047 199 S CA 0.350 58.530 58.200 -0.034 0.000 0.953 199 S CB -0.049 63.095 63.200 -0.094 0.000 0.824 199 S HN 0.424 nan 8.310 nan 0.000 0.502 200 A N 0.179 123.014 122.820 0.025 0.000 2.606 200 A HA 0.705 5.455 4.320 0.717 0.000 0.293 200 A C -2.132 175.613 177.584 0.267 0.000 1.082 200 A CA -0.470 51.602 52.037 0.058 0.000 0.685 200 A CB 0.911 19.833 19.000 -0.131 0.000 1.284 200 A HN 0.240 nan 8.150 nan 0.000 0.408 201 Y N 0.755 121.124 120.300 0.115 0.000 2.402 201 Y HA 0.574 5.554 4.550 0.717 0.000 0.325 201 Y C 0.246 176.230 175.900 0.140 0.000 1.009 201 Y CA 0.550 58.743 58.100 0.154 0.000 1.278 201 Y CB 1.431 39.975 38.460 0.140 0.000 1.105 201 Y HN 1.625 nan 8.280 nan 0.000 0.476 202 G N 2.177 110.905 108.800 -0.119 0.000 2.368 202 G HA2 0.409 4.799 3.960 0.717 0.000 0.303 202 G HA3 0.409 4.799 3.960 0.717 0.000 0.303 202 G C -0.530 174.406 174.900 0.060 0.000 1.590 202 G CA -0.119 44.957 45.100 -0.040 0.000 0.938 202 G HN 1.069 nan 8.290 nan 0.000 0.675 203 S N -1.344 114.400 115.700 0.074 0.000 3.762 203 S HA -0.349 4.551 4.470 0.717 0.000 0.627 203 S C 2.094 176.760 174.600 0.110 0.000 2.389 203 S CA 2.617 60.921 58.200 0.173 0.000 3.978 203 S CB -1.487 61.840 63.200 0.212 0.000 0.234 203 S HN 2.198 nan 8.310 nan 0.000 0.960 204 I N -1.005 119.565 120.570 -0.001 0.000 2.761 204 I HA 0.215 4.815 4.170 0.717 0.000 0.261 204 I C 0.753 176.541 176.117 -0.547 0.000 1.198 204 I CA 0.411 61.458 61.300 -0.422 0.000 1.482 204 I CB -0.372 37.092 38.000 -0.893 0.000 1.100 204 I HN 0.441 nan 8.210 nan 0.000 0.445 205 W N 3.262 124.439 121.300 -0.205 0.000 2.529 205 W HA 0.467 5.564 4.660 0.729 0.000 0.319 205 W C 1.471 177.923 176.519 -0.112 0.000 1.362 205 W CA 0.872 58.127 57.345 -0.151 0.000 1.348 205 W CB 0.211 29.622 29.460 -0.082 0.000 1.403 205 W HN 0.337 nan 8.180 nan 0.000 0.519 206 G N 1.643 110.518 108.800 0.124 0.000 2.162 206 G HA2 -0.348 4.042 3.960 0.717 0.000 0.260 206 G HA3 -0.348 4.042 3.960 0.717 0.000 0.260 206 G C 1.157 176.115 174.900 0.098 0.000 0.976 206 G CA 0.277 45.490 45.100 0.189 0.000 0.655 206 G HN 0.875 nan 8.290 nan 0.000 0.533 207 A N -0.867 121.984 122.820 0.052 0.000 2.019 207 A HA 0.197 4.947 4.320 0.717 0.000 0.219 207 A C 1.833 179.510 177.584 0.155 0.000 1.164 207 A CA 2.054 54.135 52.037 0.074 0.000 0.644 207 A CB -0.338 18.738 19.000 0.125 0.000 0.805 207 A HN 0.717 nan 8.150 nan 0.000 0.449 208 Y N -0.146 120.220 120.300 0.110 0.000 2.544 208 Y HA 0.110 5.079 4.550 0.698 0.000 0.286 208 Y C 1.942 177.898 175.900 0.094 0.000 1.141 208 Y CA 0.352 58.489 58.100 0.062 0.000 1.299 208 Y CB -0.159 38.309 38.460 0.013 0.000 1.030 208 Y HN 0.204 nan 8.280 nan 0.000 0.543 209 L N 0.840 122.188 121.223 0.209 0.000 1.989 209 L HA -0.204 4.566 4.340 0.717 0.000 0.211 209 L C -0.259 176.848 176.870 0.396 0.000 1.071 209 L CA 1.375 56.280 54.840 0.108 0.000 0.749 209 L CB -1.907 40.088 42.059 -0.105 0.000 0.890 209 L HN 0.137 nan 8.230 nan 0.000 0.431 210 P HA -0.167 nan 4.420 nan 0.000 0.218 210 P C 1.795 179.288 177.300 0.321 0.000 1.149 210 P CA 1.585 64.945 63.100 0.433 0.000 0.817 210 P CB 0.012 31.918 31.700 0.344 0.000 0.785 211 I N -0.658 120.026 120.570 0.191 0.000 2.163 211 I HA -0.202 4.398 4.170 0.717 0.000 0.240 211 I C 2.648 178.874 176.117 0.183 0.000 1.081 211 I CA 1.267 62.624 61.300 0.096 0.000 1.353 211 I CB -0.662 37.265 38.000 -0.122 0.000 1.054 211 I HN -0.180 nan 8.210 nan 0.000 0.407 212 I N -0.007 120.723 120.570 0.266 0.000 2.127 212 I HA -0.370 4.231 4.170 0.717 0.000 0.241 212 I C 2.696 178.991 176.117 0.297 0.000 1.075 212 I CA 1.873 63.351 61.300 0.297 0.000 1.334 212 I CB -0.569 37.669 38.000 0.397 0.000 1.040 212 I HN 0.187 nan 8.210 nan 0.000 0.405 213 Y N 1.686 122.162 120.300 0.293 0.000 2.165 213 Y HA -0.213 4.767 4.550 0.716 0.000 0.286 213 Y C 2.399 178.385 175.900 0.143 0.000 1.155 213 Y CA 1.716 59.936 58.100 0.199 0.000 1.164 213 Y CB -0.665 37.994 38.460 0.332 0.000 0.978 213 Y HN 0.109 nan 8.280 nan 0.000 0.513 214 G N -0.934 108.026 108.800 0.266 0.000 2.509 214 G HA2 -0.145 4.246 3.960 0.717 0.000 0.218 214 G HA3 -0.145 4.246 3.960 0.717 0.000 0.218 214 G C 1.021 175.945 174.900 0.039 0.000 1.124 214 G CA 1.303 46.490 45.100 0.145 0.000 0.776 214 G HN 0.561 nan 8.290 nan 0.000 0.547 215 V N -1.669 118.269 119.914 0.039 0.000 3.252 215 V HA 0.337 4.887 4.120 0.717 0.000 0.320 215 V C 1.844 177.939 176.094 0.001 0.000 1.459 215 V CA 0.559 62.874 62.300 0.025 0.000 1.095 215 V CB 0.181 32.039 31.823 0.059 0.000 0.997 215 V HN 0.405 nan 8.190 nan 0.000 0.469 216 K N 1.864 122.237 120.400 -0.045 0.000 2.209 216 K HA -0.186 4.564 4.320 0.717 0.000 0.204 216 K C 1.356 177.928 176.600 -0.048 0.000 1.048 216 K CA 1.999 58.257 56.287 -0.049 0.000 0.940 216 K CB -0.495 31.937 32.500 -0.113 0.000 0.729 216 K HN 0.634 nan 8.250 nan 0.000 0.451 217 D N 0.938 121.302 120.400 -0.061 0.000 2.347 217 D HA -0.102 4.968 4.640 0.717 0.000 0.215 217 D C 1.109 177.406 176.300 -0.006 0.000 0.976 217 D CA 0.620 54.597 54.000 -0.038 0.000 0.884 217 D CB 0.145 40.916 40.800 -0.048 0.000 0.915 217 D HN 0.189 nan 8.370 nan 0.000 0.526 218 K N -0.178 120.227 120.400 0.008 0.000 2.380 218 K HA 0.154 4.905 4.320 0.717 0.000 0.198 218 K C 0.644 177.267 176.600 0.037 0.000 1.070 218 K CA -0.552 55.759 56.287 0.040 0.000 1.040 218 K CB 0.612 33.148 32.500 0.059 0.000 0.903 218 K HN 0.133 nan 8.250 nan 0.000 0.549 219 L N 2.517 123.748 121.223 0.013 0.000 2.418 219 L HA 0.033 4.803 4.340 0.717 0.000 0.274 219 L C 0.951 177.792 176.870 -0.049 0.000 1.135 219 L CA 0.761 55.590 54.840 -0.018 0.000 0.870 219 L CB 0.848 42.909 42.059 0.004 0.000 1.154 219 L HN 0.072 nan 8.230 nan 0.000 0.462 220 T N 4.568 119.034 114.554 -0.148 0.000 2.770 220 T HA 0.050 4.831 4.350 0.717 0.000 0.258 220 T C -0.643 174.017 174.700 -0.067 0.000 1.039 220 T CA 1.698 63.700 62.100 -0.164 0.000 1.143 220 T CB -0.208 68.448 68.868 -0.353 0.000 0.866 220 T HN 0.637 nan 8.240 nan 0.000 0.428 221 Y N -1.218 119.056 120.300 -0.043 0.000 2.641 221 Y HA 0.680 5.653 4.550 0.704 0.000 0.333 221 Y C -1.517 174.306 175.900 -0.128 0.000 1.174 221 Y CA -2.290 55.770 58.100 -0.067 0.000 1.057 221 Y CB 0.772 39.193 38.460 -0.066 0.000 1.322 221 Y HN 0.061 nan 8.280 nan 0.000 0.457 222 I N 3.086 123.722 120.570 0.109 0.000 2.433 222 I HA 0.541 5.141 4.170 0.717 0.000 0.292 222 I C -1.406 174.732 176.117 0.035 0.000 1.001 222 I CA -0.925 60.362 61.300 -0.023 0.000 1.119 222 I CB 1.290 39.313 38.000 0.038 0.000 1.289 222 I HN 0.922 nan 8.210 nan 0.000 0.438 223 H N 5.951 125.154 119.070 0.222 0.000 2.645 223 H HA 0.461 5.413 4.556 0.660 0.000 0.257 223 H C -0.742 174.683 175.328 0.163 0.000 1.269 223 H CA -0.936 55.224 56.048 0.187 0.000 1.409 223 H CB -0.002 29.894 29.762 0.223 0.000 1.434 223 H HN 0.210 nan 8.280 nan 0.000 0.505 224 V N 2.642 122.700 119.914 0.240 0.000 2.788 224 V HA -0.092 4.458 4.120 0.717 0.000 0.307 224 V C 0.768 177.007 176.094 0.242 0.000 1.069 224 V CA 0.161 62.565 62.300 0.173 0.000 1.173 224 V CB 0.569 32.482 31.823 0.150 0.000 0.925 224 V HN 0.813 nan 8.190 nan 0.000 0.492 225 Q N 3.856 123.650 119.800 -0.010 0.000 2.381 225 Q HA 0.140 4.910 4.340 0.717 0.000 0.243 225 Q C 0.223 176.097 176.000 -0.209 0.000 1.154 225 Q CA 0.028 55.630 55.803 -0.335 0.000 0.899 225 Q CB -0.016 28.203 28.738 -0.866 0.000 1.396 225 Q HN 0.706 nan 8.270 nan 0.000 0.485 226 H N 3.772 122.852 119.070 0.016 0.000 2.930 226 H HA 0.088 5.072 4.556 0.713 0.000 0.307 226 H C -0.611 174.910 175.328 0.322 0.000 1.247 226 H CA -0.167 56.029 56.048 0.247 0.000 1.181 226 H CB -0.700 29.279 29.762 0.362 0.000 1.390 226 H HN 0.426 nan 8.280 nan 0.000 0.549 227 F N -3.463 116.583 119.950 0.160 0.000 2.711 227 F HA 0.273 5.219 4.527 0.699 0.000 0.313 227 F C -0.009 175.789 175.800 -0.003 0.000 1.141 227 F CA -1.648 56.386 58.000 0.057 0.000 0.941 227 F CB 0.600 39.639 39.000 0.066 0.000 1.349 227 F HN -0.194 nan 8.300 nan 0.000 0.464 228 N N -0.180 118.619 118.700 0.165 0.000 2.710 228 N HA -0.221 4.949 4.740 0.717 0.000 0.249 228 N C 0.269 175.752 175.510 -0.045 0.000 1.059 228 N CA 1.022 54.094 53.050 0.037 0.000 0.720 228 N CB -1.005 37.498 38.487 0.026 0.000 0.983 228 N HN 0.972 nan 8.380 nan 0.000 0.544 229 A N -1.486 121.309 122.820 -0.042 0.000 2.456 229 A HA 0.594 5.345 4.320 0.717 0.000 0.237 229 A C 1.700 179.271 177.584 -0.022 0.000 1.217 229 A CA 1.303 53.315 52.037 -0.042 0.000 0.962 229 A CB 0.301 19.296 19.000 -0.008 0.000 1.079 229 A HN 0.947 nan 8.150 nan 0.000 0.536 230 G N 0.533 109.303 108.800 -0.051 0.000 3.181 230 G HA2 -0.272 4.118 3.960 0.717 0.000 0.322 230 G HA3 -0.272 4.118 3.960 0.717 0.000 0.322 230 G C 0.643 175.501 174.900 -0.070 0.000 1.246 230 G CA 1.269 46.344 45.100 -0.042 0.000 0.989 230 G HN 2.079 nan 8.290 nan 0.000 0.607 231 S N -0.650 115.061 115.700 0.017 0.000 2.661 231 S HA 0.852 5.752 4.470 0.717 0.000 0.285 231 S C -0.274 174.453 174.600 0.212 0.000 1.138 231 S CA 0.561 58.811 58.200 0.084 0.000 0.855 231 S CB 2.068 65.306 63.200 0.064 0.000 1.136 231 S HN 2.358 nan 8.310 nan 0.000 0.484 232 G N 0.162 109.151 108.800 0.314 0.000 2.706 232 G HA2 0.622 5.013 3.960 0.717 0.000 0.297 232 G HA3 0.622 5.013 3.960 0.717 0.000 0.297 232 G C -1.366 173.615 174.900 0.135 0.000 1.403 232 G CA -0.900 44.329 45.100 0.216 0.000 0.954 232 G HN 0.805 nan 8.290 nan 0.000 0.500 233 I N 1.947 122.547 120.570 0.049 0.000 2.315 233 I HA 0.400 5.001 4.170 0.717 0.000 0.291 233 I C 1.209 177.228 176.117 -0.163 0.000 1.006 233 I CA -0.509 60.794 61.300 0.005 0.000 1.265 233 I CB 1.476 39.512 38.000 0.061 0.000 1.387 233 I HN 0.533 nan 8.210 nan 0.000 0.475 234 G N 5.045 113.809 108.800 -0.059 0.000 2.580 234 G HA2 0.322 4.712 3.960 0.717 0.000 0.278 234 G HA3 0.322 4.712 3.960 0.717 0.000 0.278 234 G C 0.766 175.437 174.900 -0.382 0.000 1.212 234 G CA -0.682 44.306 45.100 -0.186 0.000 0.939 234 G HN 0.684 nan 8.290 nan 0.000 0.513 235 M N 0.412 119.833 119.600 -0.297 0.000 2.530 235 M HA -0.051 4.860 4.480 0.717 0.000 0.261 235 M C 1.431 177.737 176.300 0.010 0.000 1.067 235 M CA 1.121 56.273 55.300 -0.247 0.000 1.071 235 M CB -0.197 32.430 32.600 0.046 0.000 1.405 235 M HN 0.633 nan 8.290 nan 0.000 0.478 236 D N -0.614 119.847 120.400 0.102 0.000 2.340 236 D HA 0.091 5.162 4.640 0.717 0.000 0.220 236 D C 1.323 177.700 176.300 0.128 0.000 1.039 236 D CA 0.766 54.846 54.000 0.134 0.000 0.866 236 D CB -0.516 40.385 40.800 0.168 0.000 0.913 236 D HN 0.407 nan 8.370 nan 0.000 0.523 237 G N 0.094 108.958 108.800 0.107 0.000 2.168 237 G HA2 -0.328 4.062 3.960 0.717 0.000 0.263 237 G HA3 -0.328 4.062 3.960 0.717 0.000 0.263 237 G C -0.168 174.776 174.900 0.072 0.000 0.977 237 G CA 0.141 45.337 45.100 0.161 0.000 0.659 237 G HN 0.521 nan 8.290 nan 0.000 0.533 238 N N -0.087 118.636 118.700 0.039 0.000 2.487 238 N HA 0.422 5.593 4.740 0.717 0.000 0.292 238 N C -0.238 175.118 175.510 -0.255 0.000 1.108 238 N CA -0.499 52.475 53.050 -0.126 0.000 0.956 238 N CB 0.692 39.061 38.487 -0.196 0.000 1.176 238 N HN 0.322 nan 8.380 nan 0.000 0.484 239 N N 0.926 119.436 118.700 -0.316 0.000 2.455 239 N HA 0.215 5.385 4.740 0.717 0.000 0.280 239 N C -1.530 173.737 175.510 -0.404 0.000 1.055 239 N CA -0.293 52.628 53.050 -0.216 0.000 0.961 239 N CB 0.654 39.082 38.487 -0.097 0.000 1.121 239 N HN 0.413 nan 8.380 nan 0.000 0.476 240 Y N 1.034 121.395 120.300 0.103 0.000 2.485 240 Y HA 0.337 5.318 4.550 0.717 0.000 0.345 240 Y C 0.186 176.199 175.900 0.188 0.000 0.998 240 Y CA -1.089 57.107 58.100 0.160 0.000 1.059 240 Y CB 1.353 39.924 38.460 0.185 0.000 1.234 240 Y HN 0.411 nan 8.280 nan 0.000 0.461 241 N N 2.837 121.676 118.700 0.231 0.000 2.499 241 N HA 0.099 5.270 4.740 0.717 0.000 0.281 241 N C -0.664 174.668 175.510 -0.297 0.000 1.098 241 N CA -0.585 52.464 53.050 -0.002 0.000 0.979 241 N CB 1.363 39.852 38.487 0.002 0.000 1.121 241 N HN 0.695 nan 8.380 nan 0.000 0.466 242 Q N -0.047 119.316 119.800 -0.729 0.000 2.428 242 Q HA 0.197 4.968 4.340 0.717 0.000 0.276 242 Q C 0.762 176.523 176.000 -0.399 0.000 1.059 242 Q CA 0.208 55.322 55.803 -1.148 0.000 0.923 242 Q CB 0.259 28.567 28.738 -0.717 0.000 1.283 242 Q HN 0.812 nan 8.270 nan 0.000 0.447 243 G N 0.853 109.526 108.800 -0.213 0.000 2.159 243 G HA2 -0.295 4.095 3.960 0.717 0.000 0.256 243 G HA3 -0.295 4.095 3.960 0.717 0.000 0.256 243 G C 0.099 174.995 174.900 -0.006 0.000 0.977 243 G CA 0.344 45.419 45.100 -0.042 0.000 0.652 243 G HN 1.214 nan 8.290 nan 0.000 0.531 244 T N -3.304 111.275 114.554 0.041 0.000 2.912 244 T HA 0.826 5.607 4.350 0.717 0.000 0.288 244 T C 1.441 176.204 174.700 0.105 0.000 1.030 244 T CA 0.320 62.468 62.100 0.079 0.000 1.020 244 T CB 1.965 70.912 68.868 0.132 0.000 1.056 244 T HN 1.350 nan 8.240 nan 0.000 0.480 245 A N 1.550 124.383 122.820 0.022 0.000 1.908 245 A HA -0.085 4.665 4.320 0.717 0.000 0.218 245 A C 2.000 179.677 177.584 0.155 0.000 1.181 245 A CA 1.768 53.766 52.037 -0.064 0.000 0.627 245 A CB -1.048 17.643 19.000 -0.516 0.000 0.818 245 A HN 0.919 nan 8.150 nan 0.000 0.445 246 D N -1.680 118.888 120.400 0.279 0.000 2.104 246 D HA -0.187 4.883 4.640 0.717 0.000 0.194 246 D C 1.684 177.877 176.300 -0.179 0.000 0.994 246 D CA 1.721 55.813 54.000 0.154 0.000 0.830 246 D CB -0.434 40.473 40.800 0.178 0.000 0.959 246 D HN 0.633 nan 8.370 nan 0.000 0.452 247 Y N 2.035 122.257 120.300 -0.130 0.000 2.128 247 Y HA -0.226 4.753 4.550 0.713 0.000 0.284 247 Y C 2.118 177.936 175.900 -0.136 0.000 1.154 247 Y CA 1.698 59.713 58.100 -0.142 0.000 1.149 247 Y CB 0.067 38.539 38.460 0.020 0.000 0.976 247 Y HN -0.118 nan 8.280 nan 0.000 0.505 248 E N -0.132 120.125 120.200 0.094 0.000 2.058 248 E HA -0.179 4.601 4.350 0.717 0.000 0.194 248 E C 2.449 179.000 176.600 -0.082 0.000 0.997 248 E CA 1.607 58.068 56.400 0.102 0.000 0.801 248 E CB -0.938 28.823 29.700 0.102 0.000 0.746 248 E HN 0.463 nan 8.360 nan 0.000 0.450 249 V N 1.962 121.797 119.914 -0.132 0.000 2.295 249 V HA -0.236 4.314 4.120 0.717 0.000 0.246 249 V C 2.538 178.327 176.094 -0.508 0.000 1.049 249 V CA 1.877 64.065 62.300 -0.187 0.000 1.024 249 V CB -1.043 30.810 31.823 0.050 0.000 0.648 249 V HN 0.268 nan 8.190 nan 0.000 0.447 250 A N -0.377 121.877 122.820 -0.945 0.000 1.908 250 A HA -0.233 4.517 4.320 0.717 0.000 0.218 250 A C 2.236 179.384 177.584 -0.726 0.000 1.181 250 A CA 2.208 53.432 52.037 -1.354 0.000 0.627 250 A CB -0.471 17.703 19.000 -1.376 0.000 0.818 250 A HN 0.414 nan 8.150 nan 0.000 0.445 251 M N -0.663 118.558 119.600 -0.632 0.000 2.156 251 M HA -0.014 4.896 4.480 0.717 0.000 0.264 251 M C 2.500 178.663 176.300 -0.229 0.000 1.067 251 M CA 1.503 56.484 55.300 -0.533 0.000 1.131 251 M CB -1.533 30.524 32.600 -0.904 0.000 1.368 251 M HN 0.478 nan 8.290 nan 0.000 0.416 252 A N -0.101 122.676 122.820 -0.071 0.000 1.930 252 A HA -0.177 4.574 4.320 0.717 0.000 0.217 252 A C 1.983 179.548 177.584 -0.032 0.000 1.175 252 A CA 1.934 53.996 52.037 0.042 0.000 0.627 252 A CB -0.769 18.270 19.000 0.065 0.000 0.815 252 A HN 0.418 nan 8.150 nan 0.000 0.443 253 D N -0.312 120.025 120.400 -0.106 0.000 2.178 253 D HA -0.132 4.938 4.640 0.717 0.000 0.201 253 D C 1.921 178.248 176.300 0.046 0.000 0.980 253 D CA 1.263 55.241 54.000 -0.037 0.000 0.842 253 D CB -0.244 40.583 40.800 0.045 0.000 0.948 253 D HN 0.501 nan 8.370 nan 0.000 0.472 254 M N -0.661 118.933 119.600 -0.009 0.000 2.213 254 M HA -0.103 4.807 4.480 0.717 0.000 0.263 254 M C 2.121 178.609 176.300 0.314 0.000 1.062 254 M CA 0.922 56.277 55.300 0.092 0.000 1.105 254 M CB -0.035 32.392 32.600 -0.288 0.000 1.385 254 M HN 0.068 nan 8.290 nan 0.000 0.417 255 L N -0.465 120.872 121.223 0.191 0.000 2.209 255 L HA -0.067 4.704 4.340 0.717 0.000 0.207 255 L C 2.157 179.109 176.870 0.137 0.000 1.094 255 L CA 0.534 55.519 54.840 0.241 0.000 0.790 255 L CB -0.280 41.893 42.059 0.191 0.000 0.932 255 L HN 0.302 nan 8.230 nan 0.000 0.447 256 L N -1.119 120.103 121.223 -0.001 0.000 2.217 256 L HA -0.167 4.604 4.340 0.717 0.000 0.211 256 L C 2.394 179.194 176.870 -0.116 0.000 1.107 256 L CA 0.941 55.626 54.840 -0.259 0.000 0.783 256 L CB -0.377 41.210 42.059 -0.788 0.000 0.919 256 L HN 0.376 nan 8.230 nan 0.000 0.442 257 H N -0.618 118.451 119.070 -0.003 0.000 3.017 257 H HA 0.187 5.173 4.556 0.716 0.000 0.255 257 H C 0.693 176.126 175.328 0.174 0.000 0.990 257 H CA 0.818 56.945 56.048 0.132 0.000 1.205 257 H CB 1.044 30.918 29.762 0.186 0.000 1.460 257 H HN 0.239 nan 8.280 nan 0.000 0.478 258 G N 0.828 109.773 108.800 0.240 0.000 2.746 258 G HA2 -0.115 4.276 3.960 0.717 0.000 0.685 258 G HA3 -0.115 4.276 3.960 0.717 0.000 0.685 258 G C -0.784 174.368 174.900 0.421 0.000 1.350 258 G CA -0.187 45.045 45.100 0.221 0.000 0.837 258 G HN 0.549 nan 8.290 nan 0.000 0.564 259 F N -2.363 117.732 119.950 0.241 0.000 2.719 259 F HA 0.804 5.760 4.527 0.714 0.000 0.309 259 F C -2.808 173.144 175.800 0.254 0.000 1.138 259 F CA -2.217 55.947 58.000 0.275 0.000 0.943 259 F CB 1.357 40.529 39.000 0.287 0.000 1.304 259 F HN 0.558 nan 8.300 nan 0.000 0.445 260 P HA 0.228 nan 4.420 nan 0.000 0.276 260 P C -0.809 176.649 177.300 0.263 0.000 1.230 260 P CA -0.148 63.090 63.100 0.230 0.000 0.776 260 P CB 1.860 33.678 31.700 0.197 0.000 0.888 261 V N 3.168 123.155 119.914 0.122 0.000 2.439 261 V HA 0.453 5.003 4.120 0.717 0.000 0.282 261 V C 1.496 177.636 176.094 0.077 0.000 1.039 261 V CA 0.658 63.041 62.300 0.138 0.000 0.913 261 V CB 0.341 32.187 31.823 0.039 0.000 0.983 261 V HN 0.970 nan 8.190 nan 0.000 0.460 262 G N 3.759 112.616 108.800 0.095 0.000 2.225 262 G HA2 -0.002 4.388 3.960 0.717 0.000 0.267 262 G HA3 -0.002 4.388 3.960 0.717 0.000 0.267 262 G C 1.093 175.970 174.900 -0.040 0.000 1.024 262 G CA 0.531 45.663 45.100 0.053 0.000 0.784 262 G HN 2.304 nan 8.290 nan 0.000 0.507 263 G N -1.225 107.497 108.800 -0.130 0.000 2.148 263 G HA2 -0.289 4.102 3.960 0.717 0.000 0.254 263 G HA3 -0.289 4.102 3.960 0.717 0.000 0.254 263 G C 0.145 175.009 174.900 -0.061 0.000 0.981 263 G CA 0.794 45.811 45.100 -0.138 0.000 0.670 263 G HN 1.573 nan 8.290 nan 0.000 0.528 264 N N 0.550 119.232 118.700 -0.030 0.000 2.485 264 N HA 0.623 5.794 4.740 0.717 0.000 0.243 264 N C 1.297 176.815 175.510 0.013 0.000 0.987 264 N CA 0.407 53.453 53.050 -0.007 0.000 0.940 264 N CB 0.952 39.435 38.487 -0.007 0.000 1.122 264 N HN 0.431 nan 8.380 nan 0.000 0.509 265 A N 3.713 126.544 122.820 0.018 0.000 2.125 265 A HA -0.099 4.652 4.320 0.717 0.000 0.219 265 A C 1.270 178.875 177.584 0.035 0.000 1.156 265 A CA 1.150 53.211 52.037 0.040 0.000 0.671 265 A CB -0.368 18.655 19.000 0.039 0.000 0.794 265 A HN 0.851 nan 8.150 nan 0.000 0.459 266 N N -0.754 117.956 118.700 0.017 0.000 2.270 266 N HA 0.015 5.185 4.740 0.717 0.000 0.198 266 N C -0.036 175.472 175.510 -0.003 0.000 1.117 266 N CA -0.100 52.953 53.050 0.005 0.000 0.845 266 N CB 0.172 38.654 38.487 -0.008 0.000 0.980 266 N HN 0.280 nan 8.380 nan 0.000 0.486 267 N N 1.600 120.309 118.700 0.015 0.000 2.904 267 N HA 0.155 5.325 4.740 0.717 0.000 0.257 267 N C -1.398 174.175 175.510 0.105 0.000 1.363 267 N CA -0.274 52.795 53.050 0.032 0.000 0.856 267 N CB 0.177 38.666 38.487 0.004 0.000 1.166 267 N HN -0.033 nan 8.380 nan 0.000 0.499 268 I N 2.357 122.986 120.570 0.098 0.000 2.352 268 I HA 0.221 4.821 4.170 0.717 0.000 0.290 268 I C 0.262 176.425 176.117 0.076 0.000 1.036 268 I CA -0.722 60.618 61.300 0.066 0.000 1.336 268 I CB -0.140 37.882 38.000 0.037 0.000 1.407 268 I HN 0.275 nan 8.210 nan 0.000 0.497 269 F N 9.958 129.678 119.950 -0.383 0.000 2.445 269 F HA 0.368 5.325 4.527 0.716 0.000 0.359 269 F C -1.813 173.772 175.800 -0.358 0.000 1.101 269 F CA -1.908 55.681 58.000 -0.684 0.000 1.177 269 F CB 0.566 38.797 39.000 -1.282 0.000 1.110 269 F HN 0.315 nan 8.300 nan 0.000 0.522 270 P HA 0.130 nan 4.420 nan 0.000 0.271 270 P C -1.028 176.121 177.300 -0.253 0.000 1.218 270 P CA -0.351 62.567 63.100 -0.303 0.000 0.780 270 P CB 0.778 32.360 31.700 -0.197 0.000 0.901 271 A N 3.571 126.334 122.820 -0.094 0.000 2.498 271 A HA 0.222 4.972 4.320 0.717 0.000 0.239 271 A C 0.601 178.181 177.584 -0.006 0.000 1.068 271 A CA -0.184 51.852 52.037 -0.001 0.000 0.766 271 A CB -0.552 18.451 19.000 0.004 0.000 1.003 271 A HN 0.533 nan 8.150 nan 0.000 0.497 272 L N 1.768 123.025 121.223 0.055 0.000 2.468 272 L HA 0.297 5.067 4.340 0.717 0.000 0.254 272 L C 1.087 177.984 176.870 0.044 0.000 1.171 272 L CA -0.627 54.243 54.840 0.050 0.000 0.809 272 L CB 0.368 42.486 42.059 0.099 0.000 1.155 272 L HN 0.768 nan 8.230 nan 0.000 0.473 273 R N 0.185 120.710 120.500 0.042 0.000 2.623 273 R HA -0.002 4.769 4.340 0.717 0.000 0.271 273 R C 1.163 177.501 176.300 0.063 0.000 1.043 273 R CA -0.209 55.924 56.100 0.055 0.000 1.083 273 R CB 0.449 30.776 30.300 0.046 0.000 0.974 273 R HN 0.627 nan 8.270 nan 0.000 0.436 274 S N 1.785 117.541 115.700 0.092 0.000 2.383 274 S HA -0.173 4.727 4.470 0.717 0.000 0.229 274 S C 1.130 175.765 174.600 0.059 0.000 1.030 274 S CA 1.903 60.168 58.200 0.109 0.000 1.002 274 S CB -0.236 63.094 63.200 0.217 0.000 0.829 274 S HN 0.770 nan 8.310 nan 0.000 0.467 275 D N 0.747 121.176 120.400 0.048 0.000 2.378 275 D HA -0.083 4.987 4.640 0.717 0.000 0.227 275 D C 1.324 177.634 176.300 0.015 0.000 1.012 275 D CA 0.523 54.528 54.000 0.008 0.000 0.905 275 D CB -0.328 40.488 40.800 0.026 0.000 0.895 275 D HN 0.376 nan 8.370 nan 0.000 0.532 276 Q N -0.310 119.510 119.800 0.033 0.000 2.282 276 Q HA 0.203 4.973 4.340 0.717 0.000 0.206 276 Q C -0.430 175.603 176.000 0.056 0.000 0.878 276 Q CA -0.039 55.806 55.803 0.069 0.000 0.944 276 Q CB 1.469 30.245 28.738 0.064 0.000 1.100 276 Q HN 0.176 nan 8.270 nan 0.000 0.509 277 V N 1.696 121.595 119.914 -0.026 0.000 2.370 277 V HA 0.398 4.949 4.120 0.717 0.000 0.283 277 V C -0.161 175.731 176.094 -0.337 0.000 1.023 277 V CA -0.108 62.169 62.300 -0.040 0.000 0.857 277 V CB 1.305 33.176 31.823 0.082 0.000 0.985 277 V HN 0.219 nan 8.190 nan 0.000 0.443 278 M N 4.661 124.157 119.600 -0.173 0.000 2.755 278 M HA 0.667 5.578 4.480 0.717 0.000 0.298 278 M C -1.177 175.173 176.300 0.085 0.000 1.251 278 M CA -0.739 54.406 55.300 -0.257 0.000 0.817 278 M CB 2.798 35.319 32.600 -0.132 0.000 1.760 278 M HN 0.359 nan 8.290 nan 0.000 0.473 279 I N 0.327 120.983 120.570 0.144 0.000 2.465 279 I HA 0.463 5.064 4.170 0.717 0.000 0.291 279 I C 0.074 176.236 176.117 0.075 0.000 1.014 279 I CA -0.624 60.663 61.300 -0.021 0.000 1.093 279 I CB 2.078 39.989 38.000 -0.147 0.000 1.267 279 I HN 0.732 nan 8.210 nan 0.000 0.431 280 G N 7.094 115.971 108.800 0.129 0.000 2.325 280 G HA2 0.707 5.097 3.960 0.717 0.000 0.298 280 G HA3 0.707 5.097 3.960 0.717 0.000 0.298 280 G C -0.844 174.337 174.900 0.468 0.000 1.134 280 G CA -0.269 45.031 45.100 0.333 0.000 0.876 280 G HN 0.417 nan 8.290 nan 0.000 0.452 281 L N 2.899 124.334 121.223 0.353 0.000 2.371 281 L HA 0.464 5.235 4.340 0.717 0.000 0.262 281 L C -2.400 174.357 176.870 -0.189 0.000 1.006 281 L CA -2.420 52.553 54.840 0.222 0.000 0.818 281 L CB 3.370 45.611 42.059 0.303 0.000 1.354 281 L HN 0.304 nan 8.230 nan 0.000 0.415 282 P HA 0.137 nan 4.420 nan 0.000 0.276 282 P C -0.109 177.197 177.300 0.009 0.000 1.230 282 P CA -0.268 62.610 63.100 -0.369 0.000 0.776 282 P CB 1.239 32.752 31.700 -0.312 0.000 0.888 283 A N 2.797 125.588 122.820 -0.047 0.000 2.014 283 A HA 0.332 5.083 4.320 0.717 0.000 0.218 283 A C 0.980 178.741 177.584 0.294 0.000 1.163 283 A CA 1.639 53.756 52.037 0.132 0.000 0.652 283 A CB -0.571 18.465 19.000 0.060 0.000 0.808 283 A HN 0.649 nan 8.150 nan 0.000 0.449 284 A N -2.294 120.586 122.820 0.100 0.000 2.594 284 A HA 0.642 5.392 4.320 0.717 0.000 0.291 284 A C -2.344 175.032 177.584 -0.348 0.000 1.105 284 A CA -1.124 50.844 52.037 -0.115 0.000 0.694 284 A CB 0.233 19.178 19.000 -0.092 0.000 1.291 284 A HN -0.086 nan 8.150 nan 0.000 0.410 285 P HA -0.186 nan 4.420 nan 0.000 0.216 285 P C 1.488 178.577 177.300 -0.351 0.000 1.157 285 P CA 2.746 65.554 63.100 -0.486 0.000 0.880 285 P CB 0.161 31.571 31.700 -0.483 0.000 0.791 286 A N -0.662 121.892 122.820 -0.443 0.000 2.168 286 A HA 0.105 4.855 4.320 0.717 0.000 0.215 286 A C 2.144 179.116 177.584 -1.021 0.000 1.152 286 A CA 1.319 53.022 52.037 -0.556 0.000 0.716 286 A CB -1.258 17.498 19.000 -0.407 0.000 0.794 286 A HN 0.194 nan 8.150 nan 0.000 0.465 287 A N -0.914 121.219 122.820 -1.145 0.000 2.119 287 A HA 0.478 5.228 4.320 0.717 0.000 0.217 287 A C 1.238 178.568 177.584 -0.422 0.000 1.153 287 A CA 1.133 52.445 52.037 -1.209 0.000 0.692 287 A CB -0.301 18.176 19.000 -0.872 0.000 0.799 287 A HN 1.195 nan 8.150 nan 0.000 0.458 288 A N -0.322 122.314 122.820 -0.305 0.000 2.943 288 A HA 0.619 5.370 4.320 0.717 0.000 0.327 288 A C -1.973 175.576 177.584 -0.060 0.000 1.141 288 A CA -1.012 50.970 52.037 -0.092 0.000 0.773 288 A CB 0.529 19.520 19.000 -0.015 0.000 1.143 288 A HN 0.060 nan 8.150 nan 0.000 0.463 289 P HA -0.078 nan 4.420 nan 0.000 0.223 289 P C 1.037 178.330 177.300 -0.013 0.000 1.144 289 P CA 1.363 64.438 63.100 -0.042 0.000 0.783 289 P CB 0.383 32.074 31.700 -0.015 0.000 0.771 290 S N -1.315 114.390 115.700 0.008 0.000 2.572 290 S HA 0.474 5.374 4.470 0.717 0.000 0.228 290 S C 0.845 175.456 174.600 0.018 0.000 0.963 290 S CA 0.307 58.514 58.200 0.011 0.000 0.939 290 S CB -0.152 63.054 63.200 0.010 0.000 0.804 290 S HN 0.393 nan 8.310 nan 0.000 0.480 291 G N -0.170 108.647 108.800 0.028 0.000 2.612 291 G HA2 0.345 4.736 3.960 0.717 0.000 0.686 291 G HA3 0.345 4.736 3.960 0.717 0.000 0.686 291 G C 0.342 175.294 174.900 0.086 0.000 1.274 291 G CA -0.464 44.660 45.100 0.039 0.000 0.849 291 G HN 1.009 nan 8.290 nan 0.000 0.595 292 G N -1.625 107.228 108.800 0.087 0.000 2.545 292 G HA2 0.156 4.546 3.960 0.717 0.000 0.195 292 G HA3 0.156 4.546 3.960 0.717 0.000 0.195 292 G C 0.636 175.626 174.900 0.149 0.000 1.009 292 G CA 0.611 45.792 45.100 0.134 0.000 0.703 292 G HN 2.241 nan 8.290 nan 0.000 0.479 293 Y N 2.043 122.357 120.300 0.024 0.000 2.712 293 Y HA 0.513 5.492 4.550 0.714 0.000 0.333 293 Y C 0.386 176.315 175.900 0.048 0.000 1.225 293 Y CA 0.659 58.773 58.100 0.024 0.000 1.499 293 Y CB 0.363 38.813 38.460 -0.017 0.000 1.288 293 Y HN 0.387 nan 8.280 nan 0.000 0.575 294 I N 6.034 126.154 120.570 -0.750 0.000 2.582 294 I HA 0.333 4.933 4.170 0.717 0.000 0.292 294 I C -0.676 174.939 176.117 -0.837 0.000 1.066 294 I CA -0.745 60.224 61.300 -0.552 0.000 1.053 294 I CB 1.583 39.459 38.000 -0.207 0.000 1.241 294 I HN 0.812 nan 8.210 nan 0.000 0.421 295 S N 6.511 121.948 115.700 -0.439 0.000 2.562 295 S HA 0.298 5.199 4.470 0.717 0.000 0.281 295 S C -1.959 172.535 174.600 -0.176 0.000 1.333 295 S CA -0.714 57.353 58.200 -0.222 0.000 1.052 295 S CB 0.982 64.164 63.200 -0.029 0.000 0.884 295 S HN 0.531 nan 8.310 nan 0.000 0.506 296 P HA -0.106 nan 4.420 nan 0.000 0.217 296 P C 1.490 178.678 177.300 -0.186 0.000 1.151 296 P CA 1.518 64.478 63.100 -0.234 0.000 0.849 296 P CB -0.308 31.125 31.700 -0.446 0.000 0.787 297 T N -0.468 113.997 114.554 -0.149 0.000 2.720 297 T HA -0.151 4.630 4.350 0.717 0.000 0.268 297 T C 1.587 176.197 174.700 -0.150 0.000 1.037 297 T CA 1.261 63.285 62.100 -0.128 0.000 1.144 297 T CB -0.547 68.270 68.868 -0.084 0.000 0.864 297 T HN 0.198 nan 8.240 nan 0.000 0.444 298 E N 0.546 120.654 120.200 -0.153 0.000 2.112 298 E HA 0.034 4.814 4.350 0.717 0.000 0.190 298 E C 2.095 178.542 176.600 -0.255 0.000 0.979 298 E CA 0.631 56.910 56.400 -0.202 0.000 0.814 298 E CB -0.359 29.247 29.700 -0.156 0.000 0.762 298 E HN 0.343 nan 8.360 nan 0.000 0.460 299 M N 1.364 120.848 119.600 -0.192 0.000 2.159 299 M HA -0.121 4.789 4.480 0.717 0.000 0.263 299 M C 1.691 177.826 176.300 -0.275 0.000 1.063 299 M CA 1.584 56.767 55.300 -0.195 0.000 1.110 299 M CB -0.042 32.500 32.600 -0.098 0.000 1.374 299 M HN -0.140 nan 8.290 nan 0.000 0.411 300 K N -0.487 119.742 120.400 -0.285 0.000 2.148 300 K HA -0.140 4.611 4.320 0.717 0.000 0.204 300 K C 1.914 178.359 176.600 -0.258 0.000 1.050 300 K CA 1.290 57.337 56.287 -0.399 0.000 0.942 300 K CB -0.105 32.208 32.500 -0.312 0.000 0.724 300 K HN 0.390 nan 8.250 nan 0.000 0.446 301 K N 0.548 120.784 120.400 -0.274 0.000 2.026 301 K HA -0.127 4.623 4.320 0.717 0.000 0.208 301 K C 2.262 178.695 176.600 -0.279 0.000 1.048 301 K CA 1.386 57.482 56.287 -0.318 0.000 0.929 301 K CB -0.193 31.912 32.500 -0.659 0.000 0.713 301 K HN 0.114 nan 8.250 nan 0.000 0.439 302 A N 1.527 124.120 122.820 -0.378 0.000 1.877 302 A HA -0.146 4.604 4.320 0.717 0.000 0.216 302 A C 2.171 179.740 177.584 -0.025 0.000 1.186 302 A CA 1.322 53.290 52.037 -0.115 0.000 0.620 302 A CB -0.711 18.198 19.000 -0.152 0.000 0.822 302 A HN 0.157 nan 8.150 nan 0.000 0.443 303 L N -0.608 120.525 121.223 -0.151 0.000 2.017 303 L HA -0.237 4.533 4.340 0.717 0.000 0.208 303 L C 2.358 179.281 176.870 0.088 0.000 1.073 303 L CA 1.815 56.580 54.840 -0.125 0.000 0.745 303 L CB -0.729 41.134 42.059 -0.328 0.000 0.894 303 L HN 0.502 nan 8.230 nan 0.000 0.432 304 N N -1.388 117.400 118.700 0.146 0.000 2.149 304 N HA -0.257 4.913 4.740 0.717 0.000 0.188 304 N C 1.833 177.511 175.510 0.281 0.000 1.019 304 N CA 0.983 54.176 53.050 0.240 0.000 0.857 304 N CB -0.098 38.512 38.487 0.206 0.000 0.997 304 N HN 0.228 nan 8.380 nan 0.000 0.426 305 Y N 1.753 122.138 120.300 0.142 0.000 2.153 305 Y HA 0.002 4.983 4.550 0.718 0.000 0.289 305 Y C 1.991 177.955 175.900 0.107 0.000 1.127 305 Y CA 0.864 59.058 58.100 0.157 0.000 1.131 305 Y CB -0.614 38.016 38.460 0.283 0.000 0.995 305 Y HN -0.022 nan 8.280 nan 0.000 0.505 306 I N -0.256 120.354 120.570 0.067 0.000 2.118 306 I HA -0.379 4.222 4.170 0.717 0.000 0.241 306 I C 2.302 178.443 176.117 0.040 0.000 1.070 306 I CA 2.015 63.270 61.300 -0.075 0.000 1.327 306 I CB -0.436 37.362 38.000 -0.336 0.000 1.034 306 I HN 0.163 nan 8.210 nan 0.000 0.405 307 I N 0.027 120.639 120.570 0.071 0.000 2.339 307 I HA -0.177 4.423 4.170 0.717 0.000 0.245 307 I C 2.023 178.230 176.117 0.150 0.000 1.096 307 I CA 1.319 62.718 61.300 0.165 0.000 1.408 307 I CB -0.180 37.968 38.000 0.247 0.000 1.092 307 I HN 0.102 nan 8.210 nan 0.000 0.423 308 K N 0.364 120.855 120.400 0.152 0.000 2.360 308 K HA 0.279 5.029 4.320 0.717 0.000 0.196 308 K C 1.002 177.675 176.600 0.123 0.000 1.049 308 K CA 0.593 56.956 56.287 0.126 0.000 1.049 308 K CB 0.890 33.467 32.500 0.129 0.000 0.881 308 K HN 0.336 nan 8.250 nan 0.000 0.542 309 G N 1.772 110.673 108.800 0.169 0.000 2.160 309 G HA2 -0.217 4.174 3.960 0.717 0.000 0.244 309 G HA3 -0.217 4.174 3.960 0.717 0.000 0.244 309 G C -0.118 174.968 174.900 0.311 0.000 1.022 309 G CA -0.071 45.160 45.100 0.219 0.000 0.741 309 G HN 0.109 nan 8.290 nan 0.000 0.508 310 V N 2.669 122.768 119.914 0.309 0.000 2.348 310 V HA 0.424 4.974 4.120 0.717 0.000 0.270 310 V C -1.034 175.069 176.094 0.016 0.000 1.037 310 V CA -1.386 61.008 62.300 0.156 0.000 0.872 310 V CB 1.400 33.298 31.823 0.125 0.000 1.002 310 V HN 0.272 nan 8.190 nan 0.000 0.464 311 P HA 0.251 nan 4.420 nan 0.000 0.274 311 P C -0.302 176.789 177.300 -0.349 0.000 1.246 311 P CA -0.164 62.434 63.100 -0.835 0.000 0.795 311 P CB 0.703 31.983 31.700 -0.700 0.000 1.006 312 F N -3.405 116.336 119.950 -0.349 0.000 2.817 312 F HA 0.595 5.552 4.527 0.717 0.000 0.319 312 F C 1.044 176.775 175.800 -0.115 0.000 1.136 312 F CA -0.196 57.706 58.000 -0.164 0.000 1.177 312 F CB -0.513 38.423 39.000 -0.106 0.000 1.088 312 F HN 0.533 nan 8.300 nan 0.000 0.520 313 G N 0.524 109.113 108.800 -0.352 0.000 2.137 313 G HA2 -0.098 4.293 3.960 0.717 0.000 0.237 313 G HA3 -0.098 4.293 3.960 0.717 0.000 0.237 313 G C 0.608 175.375 174.900 -0.223 0.000 1.002 313 G CA -0.176 44.800 45.100 -0.206 0.000 0.702 313 G HN 0.966 nan 8.290 nan 0.000 0.515 314 G N -0.889 107.555 108.800 -0.593 0.000 2.616 314 G HA2 0.493 4.883 3.960 0.717 0.000 0.268 314 G HA3 0.493 4.883 3.960 0.717 0.000 0.268 314 G C 0.922 175.739 174.900 -0.139 0.000 1.213 314 G CA 0.472 45.374 45.100 -0.330 0.000 0.926 314 G HN 0.301 nan 8.290 nan 0.000 0.523 315 K N -0.869 119.578 120.400 0.077 0.000 2.186 315 K HA -0.032 4.719 4.320 0.717 0.000 0.202 315 K C -0.046 176.668 176.600 0.191 0.000 1.052 315 K CA 0.027 56.407 56.287 0.154 0.000 0.965 315 K CB -0.184 32.484 32.500 0.280 0.000 0.746 315 K HN 0.441 nan 8.250 nan 0.000 0.457 316 Y N 2.430 122.775 120.300 0.075 0.000 2.319 316 Y HA 0.123 5.105 4.550 0.720 0.000 0.328 316 Y C -0.220 175.718 175.900 0.063 0.000 1.133 316 Y CA -0.361 57.756 58.100 0.028 0.000 1.265 316 Y CB 0.756 39.073 38.460 -0.238 0.000 1.218 316 Y HN -0.273 nan 8.280 nan 0.000 0.508 317 K N 7.383 127.350 120.400 -0.720 0.000 2.293 317 K HA 0.223 4.974 4.320 0.717 0.000 0.267 317 K C -1.352 174.847 176.600 -0.669 0.000 1.010 317 K CA -0.858 55.172 56.287 -0.429 0.000 0.875 317 K CB 0.746 33.086 32.500 -0.266 0.000 1.106 317 K HN 0.817 nan 8.250 nan 0.000 0.450 318 L N 3.653 124.689 121.223 -0.312 0.000 2.525 318 L HA -0.070 4.701 4.340 0.717 0.000 0.278 318 L C 1.567 178.324 176.870 -0.188 0.000 1.218 318 L CA 0.915 55.583 54.840 -0.287 0.000 0.878 318 L CB 0.684 42.366 42.059 -0.629 0.000 1.127 318 L HN 0.786 nan 8.230 nan 0.000 0.492 319 S N 2.737 118.380 115.700 -0.095 0.000 2.383 319 S HA -0.191 4.709 4.470 0.717 0.000 0.229 319 S C 0.866 175.422 174.600 -0.073 0.000 1.030 319 S CA 1.222 59.322 58.200 -0.166 0.000 1.002 319 S CB -0.615 62.384 63.200 -0.335 0.000 0.829 319 S HN 0.784 nan 8.310 nan 0.000 0.467 320 N N 0.697 119.375 118.700 -0.037 0.000 2.546 320 N HA 0.260 5.430 4.740 0.717 0.000 0.238 320 N C 0.688 176.094 175.510 -0.173 0.000 0.984 320 N CA -0.442 52.503 53.050 -0.176 0.000 0.935 320 N CB 0.940 39.078 38.487 -0.582 0.000 1.122 320 N HN 0.265 nan 8.380 nan 0.000 0.510 321 Q N 2.175 121.920 119.800 -0.093 0.000 2.156 321 Q HA -0.241 4.529 4.340 0.717 0.000 0.211 321 Q C 0.985 176.971 176.000 -0.024 0.000 0.995 321 Q CA 2.518 58.300 55.803 -0.035 0.000 0.877 321 Q CB -0.051 28.675 28.738 -0.018 0.000 0.920 321 Q HN 0.628 nan 8.270 nan 0.000 0.416 322 S N -1.729 113.926 115.700 -0.076 0.000 2.577 322 S HA 0.523 5.423 4.470 0.717 0.000 0.219 322 S C 0.702 175.250 174.600 -0.086 0.000 0.962 322 S CA -0.094 58.075 58.200 -0.052 0.000 0.921 322 S CB 0.236 63.408 63.200 -0.047 0.000 0.789 322 S HN 0.808 nan 8.310 nan 0.000 0.497 323 G N 0.701 109.388 108.800 -0.189 0.000 2.757 323 G HA2 -0.146 4.245 3.960 0.717 0.000 0.638 323 G HA3 -0.146 4.245 3.960 0.717 0.000 0.638 323 G C -1.096 173.595 174.900 -0.348 0.000 1.344 323 G CA -0.807 44.182 45.100 -0.186 0.000 0.855 323 G HN 0.370 nan 8.290 nan 0.000 0.537 324 Y N 1.038 121.372 120.300 0.057 0.000 2.863 324 Y HA 0.426 5.409 4.550 0.720 0.000 0.348 324 Y C -1.080 174.907 175.900 0.145 0.000 1.028 324 Y CA -1.394 56.769 58.100 0.105 0.000 1.213 324 Y CB 1.751 40.290 38.460 0.133 0.000 1.120 324 Y HN 0.373 nan 8.280 nan 0.000 0.598 325 P HA -0.197 nan 4.420 nan 0.000 0.219 325 P C 1.089 178.511 177.300 0.204 0.000 1.146 325 P CA 1.430 64.638 63.100 0.180 0.000 0.808 325 P CB 0.403 32.170 31.700 0.111 0.000 0.779 326 A N -1.175 121.774 122.820 0.214 0.000 2.307 326 A HA 0.112 4.863 4.320 0.717 0.000 0.218 326 A C 0.606 178.294 177.584 0.173 0.000 1.228 326 A CA -0.652 51.481 52.037 0.161 0.000 0.857 326 A CB -1.447 17.628 19.000 0.126 0.000 0.897 326 A HN 0.113 nan 8.150 nan 0.000 0.495 327 F N 0.574 120.591 119.950 0.111 0.000 2.604 327 F HA 0.077 5.036 4.527 0.721 0.000 0.390 327 F C 1.341 177.146 175.800 0.009 0.000 1.053 327 F CA 0.270 58.317 58.000 0.078 0.000 1.256 327 F CB 0.690 39.763 39.000 0.121 0.000 0.996 327 F HN 0.156 nan 8.300 nan 0.000 0.564 328 R N 3.387 123.434 120.500 -0.756 0.000 2.161 328 R HA 0.341 5.112 4.340 0.717 0.000 0.213 328 R C 0.736 176.645 176.300 -0.652 0.000 1.055 328 R CA 0.951 56.724 56.100 -0.546 0.000 0.996 328 R CB -0.318 29.741 30.300 -0.402 0.000 0.901 328 R HN 1.024 nan 8.270 nan 0.000 0.456 329 G N -1.642 106.615 108.800 -0.905 0.000 2.291 329 G HA2 0.053 4.444 3.960 0.717 0.000 0.249 329 G HA3 0.053 4.444 3.960 0.717 0.000 0.249 329 G C -1.744 173.080 174.900 -0.127 0.000 1.340 329 G CA -0.580 44.204 45.100 -0.526 0.000 1.017 329 G HN 0.044 nan 8.290 nan 0.000 0.470 330 L N 0.868 122.140 121.223 0.081 0.000 2.381 330 L HA 0.752 5.523 4.340 0.717 0.000 0.268 330 L C 0.187 177.212 176.870 0.259 0.000 0.997 330 L CA -0.909 54.073 54.840 0.236 0.000 0.818 330 L CB 2.051 44.290 42.059 0.300 0.000 1.310 330 L HN 0.742 nan 8.230 nan 0.000 0.416 331 M N 2.153 121.888 119.600 0.225 0.000 2.598 331 M HA 0.576 5.486 4.480 0.717 0.000 0.317 331 M C -1.088 175.324 176.300 0.187 0.000 1.201 331 M CA 0.012 55.401 55.300 0.149 0.000 0.971 331 M CB 1.995 34.499 32.600 -0.159 0.000 1.657 331 M HN 0.576 nan 8.290 nan 0.000 0.470 332 S N 3.299 119.052 115.700 0.088 0.000 2.548 332 S HA 0.465 5.366 4.470 0.717 0.000 0.276 332 S C -1.983 172.644 174.600 0.045 0.000 1.129 332 S CA -0.625 57.480 58.200 -0.159 0.000 0.931 332 S CB 1.176 63.819 63.200 -0.927 0.000 1.068 332 S HN 0.771 nan 8.310 nan 0.000 0.480 333 W N 6.101 127.295 121.300 -0.177 0.000 2.317 333 W HA 0.536 5.599 4.660 0.671 0.000 0.327 333 W C -0.380 176.087 176.519 -0.087 0.000 1.036 333 W CA -0.309 56.979 57.345 -0.095 0.000 1.419 333 W CB 0.633 29.995 29.460 -0.163 0.000 1.253 333 W HN 0.868 nan 8.180 nan 0.000 0.392 334 S N 3.170 118.725 115.700 -0.242 0.000 2.672 334 S HA 0.396 5.296 4.470 0.717 0.000 0.271 334 S C 0.666 175.004 174.600 -0.437 0.000 1.171 334 S CA -0.809 57.120 58.200 -0.451 0.000 0.817 334 S CB 1.518 64.145 63.200 -0.955 0.000 1.150 334 S HN 0.363 nan 8.310 nan 0.000 0.478 335 I N 1.628 121.814 120.570 -0.639 0.000 2.208 335 I HA -0.213 4.387 4.170 0.717 0.000 0.245 335 I C 2.340 178.215 176.117 -0.403 0.000 1.097 335 I CA 1.371 62.313 61.300 -0.597 0.000 1.363 335 I CB -0.585 37.012 38.000 -0.670 0.000 1.051 335 I HN 0.634 nan 8.210 nan 0.000 0.413 336 N N -0.222 118.043 118.700 -0.726 0.000 2.142 336 N HA -0.180 4.990 4.740 0.717 0.000 0.186 336 N C 1.789 176.919 175.510 -0.633 0.000 1.023 336 N CA 1.399 53.944 53.050 -0.842 0.000 0.852 336 N CB -0.228 37.327 38.487 -1.553 0.000 0.998 336 N HN 0.412 nan 8.380 nan 0.000 0.424 337 W N 1.794 122.791 121.300 -0.504 0.000 2.388 337 W HA -0.139 4.943 4.660 0.704 0.000 0.294 337 W C 2.192 178.580 176.519 -0.218 0.000 1.212 337 W CA 0.676 57.847 57.345 -0.290 0.000 1.271 337 W CB -0.350 28.974 29.460 -0.227 0.000 1.126 337 W HN 0.149 nan 8.180 nan 0.000 0.535 338 D N -0.035 120.397 120.400 0.054 0.000 2.104 338 D HA -0.217 4.854 4.640 0.717 0.000 0.194 338 D C 2.184 178.330 176.300 -0.257 0.000 0.994 338 D CA 2.215 56.264 54.000 0.082 0.000 0.830 338 D CB -0.441 40.584 40.800 0.374 0.000 0.959 338 D HN -0.009 nan 8.370 nan 0.000 0.452 339 A N 0.205 122.749 122.820 -0.459 0.000 1.940 339 A HA -0.195 4.555 4.320 0.717 0.000 0.219 339 A C 2.162 179.345 177.584 -0.669 0.000 1.176 339 A CA 1.707 53.126 52.037 -1.030 0.000 0.631 339 A CB -0.657 18.026 19.000 -0.529 0.000 0.814 339 A HN 0.274 nan 8.150 nan 0.000 0.446 340 K N -0.833 119.352 120.400 -0.359 0.000 2.366 340 K HA -0.072 4.678 4.320 0.717 0.000 0.198 340 K C 0.697 177.231 176.600 -0.109 0.000 1.044 340 K CA 0.936 57.095 56.287 -0.213 0.000 0.973 340 K CB -0.057 32.323 32.500 -0.200 0.000 0.767 340 K HN 0.385 nan 8.250 nan 0.000 0.475 341 N N 1.114 119.754 118.700 -0.101 0.000 2.453 341 N HA 0.082 5.252 4.740 0.717 0.000 0.270 341 N C -1.201 174.294 175.510 -0.026 0.000 1.195 341 N CA -0.026 53.013 53.050 -0.018 0.000 0.902 341 N CB -0.479 38.042 38.487 0.056 0.000 1.186 341 N HN 0.187 nan 8.380 nan 0.000 0.510 342 N N 0.049 118.705 118.700 -0.073 0.000 2.714 342 N HA -0.248 4.922 4.740 0.717 0.000 0.250 342 N C -0.812 174.828 175.510 0.217 0.000 1.117 342 N CA 0.481 53.573 53.050 0.070 0.000 0.719 342 N CB -1.462 37.076 38.487 0.084 0.000 1.081 342 N HN 0.282 nan 8.380 nan 0.000 0.557 343 F N -1.608 118.396 119.950 0.090 0.000 3.100 343 F HA -0.302 4.654 4.527 0.716 0.000 0.283 343 F C 1.675 177.525 175.800 0.084 0.000 0.900 343 F CA 1.337 59.401 58.000 0.108 0.000 1.010 343 F CB -1.871 37.168 39.000 0.066 0.000 1.029 343 F HN 0.418 nan 8.300 nan 0.000 0.637 344 E N 0.526 120.842 120.200 0.194 0.000 2.058 344 E HA -0.259 4.522 4.350 0.717 0.000 0.194 344 E C 2.084 178.732 176.600 0.080 0.000 0.997 344 E CA 1.952 58.422 56.400 0.116 0.000 0.801 344 E CB -0.186 29.587 29.700 0.121 0.000 0.746 344 E HN 0.552 nan 8.360 nan 0.000 0.450 345 F N 1.502 121.505 119.950 0.088 0.000 2.051 345 F HA -0.249 4.715 4.527 0.728 0.000 0.296 345 F C 2.781 178.605 175.800 0.040 0.000 1.122 345 F CA 2.292 60.373 58.000 0.136 0.000 1.201 345 F CB -0.469 38.735 39.000 0.340 0.000 0.978 345 F HN 0.132 nan 8.300 nan 0.000 0.472 346 S N 0.423 116.296 115.700 0.288 0.000 2.356 346 S HA -0.232 4.669 4.470 0.717 0.000 0.223 346 S C 1.798 176.328 174.600 -0.116 0.000 1.032 346 S CA 1.481 59.623 58.200 -0.096 0.000 1.005 346 S CB -0.954 62.053 63.200 -0.321 0.000 0.867 346 S HN 0.428 nan 8.310 nan 0.000 0.449 347 N N 2.511 121.182 118.700 -0.048 0.000 2.084 347 N HA 0.005 5.176 4.740 0.717 0.000 0.190 347 N C 1.695 177.108 175.510 -0.161 0.000 1.030 347 N CA 1.322 54.321 53.050 -0.085 0.000 0.849 347 N CB -0.787 37.680 38.487 -0.033 0.000 1.012 347 N HN 0.474 nan 8.380 nan 0.000 0.423 348 N N -0.224 118.306 118.700 -0.284 0.000 2.084 348 N HA -0.128 5.043 4.740 0.717 0.000 0.190 348 N C 1.298 176.517 175.510 -0.485 0.000 1.030 348 N CA 1.089 53.867 53.050 -0.453 0.000 0.849 348 N CB -0.194 37.866 38.487 -0.713 0.000 1.012 348 N HN 0.340 nan 8.380 nan 0.000 0.423 349 Y N 0.754 120.865 120.300 -0.316 0.000 2.420 349 Y HA 0.073 5.055 4.550 0.719 0.000 0.292 349 Y C 2.463 178.272 175.900 -0.151 0.000 1.119 349 Y CA 0.297 58.169 58.100 -0.380 0.000 1.229 349 Y CB -0.342 37.778 38.460 -0.566 0.000 1.026 349 Y HN -0.064 nan 8.280 nan 0.000 0.554 350 R N 0.234 120.756 120.500 0.037 0.000 2.081 350 R HA -0.114 4.656 4.340 0.717 0.000 0.235 350 R C 2.010 178.345 176.300 0.058 0.000 1.131 350 R CA 2.206 58.353 56.100 0.079 0.000 0.960 350 R CB -0.897 29.388 30.300 -0.024 0.000 0.856 350 R HN 0.150 nan 8.270 nan 0.000 0.436 351 T N 0.023 114.570 114.554 -0.012 0.000 2.746 351 T HA -0.172 4.609 4.350 0.717 0.000 0.267 351 T C 1.296 175.991 174.700 -0.009 0.000 1.039 351 T CA 1.578 63.666 62.100 -0.020 0.000 1.142 351 T CB -0.533 68.305 68.868 -0.050 0.000 0.866 351 T HN 0.379 nan 8.240 nan 0.000 0.444 352 Y N 1.049 121.257 120.300 -0.153 0.000 2.097 352 Y HA -0.187 4.793 4.550 0.717 0.000 0.282 352 Y C 1.854 177.684 175.900 -0.117 0.000 1.152 352 Y CA 1.414 59.396 58.100 -0.196 0.000 1.136 352 Y CB -0.527 37.726 38.460 -0.344 0.000 0.975 352 Y HN 0.150 nan 8.280 nan 0.000 0.498 353 F N 0.739 120.740 119.950 0.086 0.000 2.186 353 F HA -0.141 4.815 4.527 0.716 0.000 0.299 353 F C 2.171 177.926 175.800 -0.075 0.000 1.090 353 F CA 1.540 59.535 58.000 -0.007 0.000 1.307 353 F CB -0.953 38.115 39.000 0.113 0.000 1.019 353 F HN 0.096 nan 8.300 nan 0.000 0.489 354 D N -0.333 120.141 120.400 0.124 0.000 2.178 354 D HA -0.108 4.962 4.640 0.717 0.000 0.201 354 D C 2.492 178.783 176.300 -0.015 0.000 0.980 354 D CA 1.363 55.389 54.000 0.044 0.000 0.842 354 D CB -0.799 40.015 40.800 0.024 0.000 0.948 354 D HN 0.311 nan 8.370 nan 0.000 0.472 355 G N -0.127 108.629 108.800 -0.073 0.000 2.679 355 G HA2 -0.003 4.387 3.960 0.717 0.000 0.212 355 G HA3 -0.003 4.387 3.960 0.717 0.000 0.212 355 G C 0.893 175.719 174.900 -0.124 0.000 1.137 355 G CA -0.022 45.013 45.100 -0.108 0.000 0.787 355 G HN 0.181 nan 8.290 nan 0.000 0.534 356 L N 0.000 121.151 121.223 -0.120 0.000 2.949 356 L HA 0.000 4.770 4.340 0.717 0.000 0.249 356 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 356 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502