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 2ij0_1_A DATA FIRST_RESID 4 DATA SEQUENCE DNIKDLLDWY SSGSDTFTNS EVLDNSLGSM RIKNTDGSIS LIIFPSPYYS DATA SEQUENCE PAFTKGEKVD LNTKRTKKSQ HTSEGTYIHF QISGVTNTEK LPTPIELPLK DATA SEQUENCE VKVHGKDSPL KYWPKFDKKQ LAISTLDFEI RHQLTQIHGL YRSSDKTGGY DATA SEQUENCE WKITMNDGST YQSDLSKKFE YNTEKPPINI DEIKTIEAEI N 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.308 176.300 0.013 0.000 2.045 4 D CA 0.000 54.012 54.000 0.020 0.000 0.868 4 D CB 0.000 40.814 40.800 0.023 0.000 0.688 5 N N 0.580 119.283 118.700 0.004 0.000 2.635 5 N HA -0.063 4.677 4.740 0.000 0.000 0.191 5 N C 1.740 177.228 175.510 -0.038 0.000 1.155 5 N CA 0.408 53.450 53.050 -0.013 0.000 0.927 5 N CB 0.053 38.531 38.487 -0.015 0.000 0.976 5 N HN 0.252 nan 8.380 nan 0.000 0.448 6 I N 0.887 121.440 120.570 -0.027 0.000 2.614 6 I HA -0.178 3.992 4.170 0.000 0.000 0.258 6 I C 2.609 178.678 176.117 -0.080 0.000 1.189 6 I CA 0.916 62.171 61.300 -0.076 0.000 1.462 6 I CB -0.062 37.960 38.000 0.038 0.000 1.092 6 I HN 0.210 nan 8.210 nan 0.000 0.442 7 K N 0.492 120.886 120.400 -0.011 0.000 2.155 7 K HA -0.154 4.166 4.320 0.000 0.000 0.203 7 K C 1.398 178.005 176.600 0.013 0.000 1.052 7 K CA 1.168 57.466 56.287 0.018 0.000 0.948 7 K CB 0.065 32.586 32.500 0.035 0.000 0.728 7 K HN 0.284 nan 8.250 nan 0.000 0.448 8 D N 1.094 121.489 120.400 -0.008 0.000 2.144 8 D HA -0.149 4.491 4.640 0.000 0.000 0.200 8 D C 1.993 178.302 176.300 0.014 0.000 0.978 8 D CA 0.830 54.835 54.000 0.008 0.000 0.833 8 D CB -0.055 40.734 40.800 -0.018 0.000 0.961 8 D HN 0.221 nan 8.370 nan 0.000 0.470 9 L N 0.220 121.390 121.223 -0.087 0.000 2.056 9 L HA -0.152 4.188 4.340 0.000 0.000 0.207 9 L C 2.443 179.331 176.870 0.031 0.000 1.078 9 L CA 0.411 55.175 54.840 -0.127 0.000 0.749 9 L CB -0.280 41.415 42.059 -0.607 0.000 0.901 9 L HN 0.055 nan 8.230 nan 0.000 0.433 10 L N -0.042 121.171 121.223 -0.018 0.000 1.994 10 L HA -0.231 4.110 4.340 0.000 0.000 0.208 10 L C 2.144 179.156 176.870 0.236 0.000 1.071 10 L CA 1.937 56.921 54.840 0.239 0.000 0.745 10 L CB -0.672 41.516 42.059 0.214 0.000 0.892 10 L HN 0.224 nan 8.230 nan 0.000 0.431 11 D N -1.200 119.296 120.400 0.161 0.000 2.178 11 D HA -0.268 4.372 4.640 0.000 0.000 0.201 11 D C 1.891 178.277 176.300 0.144 0.000 0.980 11 D CA 1.271 55.353 54.000 0.137 0.000 0.842 11 D CB -0.381 40.484 40.800 0.109 0.000 0.948 11 D HN 0.618 nan 8.370 nan 0.000 0.472 12 W N 0.698 121.972 121.300 -0.043 0.000 2.378 12 W HA -0.244 4.416 4.660 0.000 0.000 0.313 12 W C 1.566 178.005 176.519 -0.134 0.000 1.197 12 W CA 1.012 58.254 57.345 -0.172 0.000 1.304 12 W CB -0.330 28.918 29.460 -0.352 0.000 1.148 12 W HN -0.011 nan 8.180 nan 0.000 0.494 13 Y N 1.052 121.542 120.300 0.317 0.000 2.397 13 Y HA -0.107 4.443 4.550 0.000 0.000 0.292 13 Y C 2.958 179.056 175.900 0.330 0.000 1.115 13 Y CA 1.693 59.991 58.100 0.329 0.000 1.208 13 Y CB -1.038 37.730 38.460 0.514 0.000 1.046 13 Y HN -0.079 nan 8.280 nan 0.000 0.552 14 S N -0.373 115.542 115.700 0.358 0.000 2.603 14 S HA 0.007 4.477 4.470 0.000 0.000 0.229 14 S C 0.908 175.661 174.600 0.255 0.000 0.972 14 S CA 0.113 58.417 58.200 0.174 0.000 0.935 14 S CB -0.833 62.443 63.200 0.128 0.000 0.769 14 S HN 0.281 nan 8.310 nan 0.000 0.536 15 S N 0.101 115.914 115.700 0.188 0.000 2.745 15 S HA 0.787 5.257 4.470 0.000 0.000 0.292 15 S C 0.681 175.248 174.600 -0.055 0.000 1.133 15 S CA -0.400 57.822 58.200 0.037 0.000 0.998 15 S CB 0.727 63.857 63.200 -0.117 0.000 1.087 15 S HN 0.432 nan 8.310 nan 0.000 0.551 16 G N 0.218 108.936 108.800 -0.138 0.000 2.611 16 G HA2 0.510 4.470 3.960 0.000 0.000 0.273 16 G HA3 0.510 4.470 3.960 0.000 0.000 0.273 16 G C -0.179 174.512 174.900 -0.348 0.000 1.305 16 G CA -0.027 44.937 45.100 -0.226 0.000 1.010 16 G HN 1.629 nan 8.290 nan 0.000 0.509 17 S N -1.471 114.034 115.700 -0.326 0.000 2.625 17 S HA 0.485 4.955 4.470 0.000 0.000 0.271 17 S C -1.792 172.645 174.600 -0.272 0.000 1.161 17 S CA -0.960 57.004 58.200 -0.393 0.000 0.820 17 S CB 2.354 65.291 63.200 -0.438 0.000 1.137 17 S HN 0.409 nan 8.310 nan 0.000 0.470 18 D N 1.701 121.954 120.400 -0.245 0.000 2.232 18 D HA 0.503 5.144 4.640 0.000 0.000 0.242 18 D C -0.653 175.492 176.300 -0.258 0.000 1.093 18 D CA 0.261 54.085 54.000 -0.293 0.000 0.845 18 D CB 1.754 42.475 40.800 -0.131 0.000 1.124 18 D HN 0.628 nan 8.370 nan 0.000 0.467 19 T N 1.888 116.143 114.554 -0.499 0.000 2.890 19 T HA 0.567 4.917 4.350 0.000 0.000 0.295 19 T C -1.241 173.139 174.700 -0.534 0.000 0.993 19 T CA -0.628 61.281 62.100 -0.318 0.000 0.979 19 T CB -0.155 68.633 68.868 -0.134 0.000 0.967 19 T HN 0.102 nan 8.240 nan 0.000 0.441 20 F N 2.672 122.609 119.950 -0.021 0.000 2.508 20 F HA 0.608 5.135 4.527 0.001 0.000 0.325 20 F C 0.908 176.698 175.800 -0.016 0.000 1.090 20 F CA -0.874 57.112 58.000 -0.023 0.000 0.945 20 F CB 2.409 41.392 39.000 -0.029 0.000 1.156 20 F HN 0.597 nan 8.300 nan 0.000 0.463 21 T N -0.993 113.658 114.554 0.162 0.000 2.824 21 T HA 0.309 4.659 4.350 0.000 0.000 0.280 21 T C 0.062 174.803 174.700 0.069 0.000 0.995 21 T CA -0.856 61.295 62.100 0.085 0.000 1.009 21 T CB 1.322 70.215 68.868 0.043 0.000 0.955 21 T HN 0.848 nan 8.240 nan 0.000 0.452 22 N N 1.034 119.748 118.700 0.024 0.000 2.783 22 N HA -0.168 4.572 4.740 0.000 0.000 0.247 22 N C -0.496 175.009 175.510 -0.008 0.000 1.089 22 N CA 0.082 53.132 53.050 -0.001 0.000 0.690 22 N CB -0.696 37.796 38.487 0.008 0.000 0.991 22 N HN 0.700 nan 8.380 nan 0.000 0.552 23 S N 0.519 116.205 115.700 -0.023 0.000 2.632 23 S HA 0.208 4.678 4.470 0.000 0.000 0.267 23 S C 0.169 174.730 174.600 -0.066 0.000 1.276 23 S CA -0.417 57.751 58.200 -0.052 0.000 0.998 23 S CB 2.032 65.180 63.200 -0.087 0.000 0.953 23 S HN 0.352 nan 8.310 nan 0.000 0.547 24 E N 0.897 121.060 120.200 -0.061 0.000 2.179 24 E HA 0.454 4.804 4.350 0.000 0.000 0.275 24 E C -1.305 175.269 176.600 -0.043 0.000 0.945 24 E CA -0.664 55.707 56.400 -0.047 0.000 0.792 24 E CB 0.956 30.637 29.700 -0.032 0.000 1.125 24 E HN 0.323 nan 8.360 nan 0.000 0.397 25 V N 6.115 126.012 119.914 -0.027 0.000 2.607 25 V HA 0.131 4.251 4.120 0.000 0.000 0.289 25 V C 0.804 176.899 176.094 0.003 0.000 1.053 25 V CA -0.018 62.280 62.300 -0.003 0.000 0.996 25 V CB 1.203 33.045 31.823 0.033 0.000 0.995 25 V HN 0.769 nan 8.190 nan 0.000 0.476 26 L N 1.803 123.027 121.223 0.003 0.000 2.766 26 L HA 0.477 4.817 4.340 0.000 0.000 0.241 26 L C -0.282 176.595 176.870 0.011 0.000 1.080 26 L CA 0.215 55.056 54.840 0.002 0.000 0.909 26 L CB 0.420 42.474 42.059 -0.009 0.000 1.277 26 L HN 0.566 nan 8.230 nan 0.000 0.510 27 D N 0.115 120.526 120.400 0.019 0.000 2.879 27 D HA 0.440 5.080 4.640 0.000 0.000 0.236 27 D C -1.075 175.248 176.300 0.039 0.000 1.171 27 D CA -0.293 53.722 54.000 0.025 0.000 0.868 27 D CB 1.731 42.545 40.800 0.022 0.000 1.598 27 D HN -0.162 nan 8.370 nan 0.000 0.497 28 N N 0.951 119.671 118.700 0.034 0.000 2.478 28 N HA 0.462 5.202 4.740 0.000 0.000 0.291 28 N C -1.265 174.255 175.510 0.016 0.000 1.090 28 N CA -0.415 52.654 53.050 0.031 0.000 0.911 28 N CB 1.567 40.072 38.487 0.030 0.000 1.546 28 N HN 0.386 nan 8.380 nan 0.000 0.500 29 S N 2.751 118.463 115.700 0.021 0.000 4.094 29 S HA 0.448 4.919 4.470 0.000 0.000 0.236 29 S C 0.989 175.591 174.600 0.003 0.000 1.056 29 S CA -0.442 57.765 58.200 0.012 0.000 1.564 29 S CB 0.194 63.408 63.200 0.023 0.000 1.097 29 S HN 0.256 nan 8.310 nan 0.000 0.734 30 L N 1.723 122.955 121.223 0.014 0.000 1.871 30 L HA 0.272 4.612 4.340 0.000 0.000 0.229 30 L C 1.689 178.581 176.870 0.037 0.000 1.092 30 L CA 2.403 57.251 54.840 0.013 0.000 0.815 30 L CB -1.025 41.045 42.059 0.019 0.000 0.891 30 L HN 0.901 nan 8.230 nan 0.000 0.428 31 G N -0.822 108.027 108.800 0.082 0.000 4.294 31 G HA2 0.459 4.419 3.960 0.000 0.000 0.301 31 G HA3 0.459 4.419 3.960 0.000 0.000 0.301 31 G C -0.569 174.462 174.900 0.218 0.000 1.321 31 G CA 0.089 45.290 45.100 0.167 0.000 1.190 31 G HN 0.255 nan 8.290 nan 0.000 0.600 32 S N -0.149 115.685 115.700 0.223 0.000 2.543 32 S HA 0.663 5.133 4.470 0.000 0.000 0.271 32 S C -0.651 174.079 174.600 0.217 0.000 1.148 32 S CA -0.530 57.800 58.200 0.217 0.000 0.914 32 S CB 1.624 64.891 63.200 0.112 0.000 1.096 32 S HN 0.272 nan 8.310 nan 0.000 0.471 33 M N 2.461 122.214 119.600 0.255 0.000 2.386 33 M HA 0.499 4.979 4.480 0.000 0.000 0.293 33 M C -0.703 175.662 176.300 0.110 0.000 1.120 33 M CA -0.586 54.828 55.300 0.190 0.000 0.909 33 M CB 2.671 35.444 32.600 0.288 0.000 1.661 33 M HN 0.523 nan 8.290 nan 0.000 0.452 34 R N 3.356 123.890 120.500 0.057 0.000 2.310 34 R HA 0.763 5.104 4.340 0.000 0.000 0.324 34 R C -1.750 174.545 176.300 -0.008 0.000 0.955 34 R CA -0.225 55.880 56.100 0.009 0.000 0.830 34 R CB 0.918 31.215 30.300 -0.004 0.000 1.154 34 R HN 0.750 nan 8.270 nan 0.000 0.458 35 I N 3.458 124.004 120.570 -0.041 0.000 2.509 35 I HA 0.340 4.510 4.170 0.000 0.000 0.293 35 I C -0.669 175.382 176.117 -0.110 0.000 1.020 35 I CA -1.225 60.038 61.300 -0.061 0.000 1.088 35 I CB 2.193 40.160 38.000 -0.055 0.000 1.267 35 I HN 0.439 nan 8.210 nan 0.000 0.430 36 K N 4.897 125.238 120.400 -0.099 0.000 2.240 36 K HA 0.396 4.716 4.320 0.000 0.000 0.271 36 K C -0.651 175.869 176.600 -0.135 0.000 1.018 36 K CA -0.257 55.964 56.287 -0.112 0.000 0.874 36 K CB 0.723 33.180 32.500 -0.071 0.000 1.098 36 K HN 0.503 nan 8.250 nan 0.000 0.458 37 N N 0.229 118.808 118.700 -0.203 0.000 2.405 37 N HA 0.141 4.881 4.740 0.000 0.000 0.269 37 N C -0.445 175.020 175.510 -0.074 0.000 1.249 37 N CA -0.546 52.371 53.050 -0.221 0.000 0.974 37 N CB 0.675 38.825 38.487 -0.563 0.000 1.204 37 N HN 0.598 nan 8.380 nan 0.000 0.565 38 T N -2.215 112.345 114.554 0.010 0.000 3.419 38 T HA 0.216 4.566 4.350 0.000 0.000 0.228 38 T C -0.557 174.185 174.700 0.070 0.000 0.939 38 T CA -0.454 61.671 62.100 0.043 0.000 0.992 38 T CB -0.717 68.186 68.868 0.057 0.000 1.186 38 T HN 0.671 nan 8.240 nan 0.000 0.612 39 D N -1.226 119.210 120.400 0.060 0.000 2.475 39 D HA 0.120 4.760 4.640 0.000 0.000 0.306 39 D C 0.938 177.277 176.300 0.064 0.000 1.304 39 D CA -0.397 53.655 54.000 0.087 0.000 0.862 39 D CB -0.457 40.447 40.800 0.173 0.000 1.306 39 D HN 0.428 nan 8.370 nan 0.000 0.494 40 G N 0.954 109.773 108.800 0.030 0.000 4.649 40 G HA2 0.356 4.316 3.960 0.000 0.000 0.312 40 G HA3 0.356 4.316 3.960 0.000 0.000 0.312 40 G C 0.167 175.053 174.900 -0.023 0.000 1.403 40 G CA -0.103 44.997 45.100 0.001 0.000 1.248 40 G HN 0.244 nan 8.290 nan 0.000 0.581 41 S N 0.631 116.326 115.700 -0.008 0.000 2.563 41 S HA 0.251 4.721 4.470 0.000 0.000 0.269 41 S C 0.455 174.969 174.600 -0.143 0.000 1.364 41 S CA -0.059 58.111 58.200 -0.051 0.000 1.010 41 S CB 0.424 63.662 63.200 0.063 0.000 0.877 41 S HN 0.177 nan 8.310 nan 0.000 0.549 42 I N 2.969 123.417 120.570 -0.203 0.000 2.354 42 I HA 0.298 4.469 4.170 0.000 0.000 0.292 42 I C -0.044 175.926 176.117 -0.245 0.000 0.989 42 I CA -0.192 60.982 61.300 -0.209 0.000 1.188 42 I CB 1.488 39.369 38.000 -0.198 0.000 1.342 42 I HN 0.832 nan 8.210 nan 0.000 0.457 43 S N 7.419 122.998 115.700 -0.201 0.000 2.498 43 S HA 0.662 5.132 4.470 0.000 0.000 0.317 43 S C -0.604 173.915 174.600 -0.136 0.000 1.090 43 S CA -0.820 57.277 58.200 -0.172 0.000 1.089 43 S CB 1.558 64.658 63.200 -0.167 0.000 0.997 43 S HN 0.422 nan 8.310 nan 0.000 0.470 44 L N 4.106 125.229 121.223 -0.166 0.000 2.264 44 L HA 0.550 4.890 4.340 0.000 0.000 0.287 44 L C -0.778 176.080 176.870 -0.020 0.000 1.039 44 L CA -0.446 54.348 54.840 -0.076 0.000 0.829 44 L CB 0.541 42.554 42.059 -0.077 0.000 1.211 44 L HN 0.626 nan 8.230 nan 0.000 0.427 45 I N 4.883 125.450 120.570 -0.004 0.000 2.436 45 I HA 0.423 4.593 4.170 0.000 0.000 0.289 45 I C -0.022 175.972 176.117 -0.204 0.000 1.010 45 I CA -0.720 60.514 61.300 -0.110 0.000 1.098 45 I CB 2.080 40.023 38.000 -0.095 0.000 1.266 45 I HN 0.489 nan 8.210 nan 0.000 0.434 46 I N 1.751 122.127 120.570 -0.323 0.000 2.577 46 I HA 0.576 4.746 4.170 0.000 0.000 0.305 46 I C -1.273 174.492 176.117 -0.587 0.000 0.986 46 I CA -0.288 60.862 61.300 -0.250 0.000 1.189 46 I CB 1.349 39.283 38.000 -0.109 0.000 1.355 46 I HN 0.309 nan 8.210 nan 0.000 0.476 47 F N 4.055 123.997 119.950 -0.014 0.000 2.691 47 F HA 0.418 4.945 4.527 0.000 0.000 0.371 47 F C -1.866 173.943 175.800 0.016 0.000 1.159 47 F CA -1.418 56.563 58.000 -0.031 0.000 1.174 47 F CB 1.171 40.078 39.000 -0.155 0.000 1.419 47 F HN 0.384 nan 8.300 nan 0.000 0.514 48 P HA -0.061 nan 4.420 nan 0.000 0.233 48 P C 0.639 178.035 177.300 0.160 0.000 1.167 48 P CA 0.616 63.797 63.100 0.135 0.000 0.770 48 P CB 0.392 32.162 31.700 0.117 0.000 0.837 49 S N 1.353 117.197 115.700 0.240 0.000 2.465 49 S HA 0.281 4.751 4.470 0.000 0.000 0.279 49 S C -1.460 173.197 174.600 0.095 0.000 1.201 49 S CA -1.597 56.748 58.200 0.242 0.000 1.053 49 S CB 0.454 63.915 63.200 0.434 0.000 0.953 49 S HN -0.096 nan 8.310 nan 0.000 0.488 50 P HA -0.052 nan 4.420 nan 0.000 0.225 50 P C 0.009 177.145 177.300 -0.273 0.000 1.148 50 P CA 1.100 64.035 63.100 -0.275 0.000 0.779 50 P CB -0.137 31.273 31.700 -0.483 0.000 0.780 51 Y N -3.149 117.241 120.300 0.150 0.000 2.466 51 Y HA 0.193 4.743 4.550 0.001 0.000 0.272 51 Y C 0.644 176.682 175.900 0.231 0.000 1.169 51 Y CA -0.167 58.023 58.100 0.151 0.000 1.285 51 Y CB -0.191 38.350 38.460 0.135 0.000 1.078 51 Y HN -0.107 nan 8.280 nan 0.000 0.523 52 Y N 0.494 120.914 120.300 0.201 0.000 2.422 52 Y HA 0.518 5.068 4.550 0.000 0.000 0.344 52 Y C -1.175 174.780 175.900 0.090 0.000 1.097 52 Y CA -1.993 56.206 58.100 0.164 0.000 1.307 52 Y CB 0.616 39.236 38.460 0.267 0.000 1.102 52 Y HN -0.166 nan 8.280 nan 0.000 0.520 53 S N 7.401 123.091 115.700 -0.017 0.000 2.653 53 S HA 0.435 4.905 4.470 0.000 0.000 0.272 53 S C -2.744 171.688 174.600 -0.280 0.000 1.221 53 S CA -1.207 56.837 58.200 -0.259 0.000 1.149 53 S CB 0.979 64.102 63.200 -0.128 0.000 1.029 53 S HN 0.443 nan 8.310 nan 0.000 0.481 54 P HA 0.031 nan 4.420 nan 0.000 0.263 54 P C 0.279 177.382 177.300 -0.328 0.000 1.168 54 P CA 0.094 63.001 63.100 -0.322 0.000 0.759 54 P CB 0.420 32.007 31.700 -0.189 0.000 0.782 55 A N 3.223 125.753 122.820 -0.482 0.000 2.275 55 A HA 0.138 4.458 4.320 0.000 0.000 0.212 55 A C 0.300 177.717 177.584 -0.279 0.000 1.201 55 A CA -0.139 51.697 52.037 -0.334 0.000 0.843 55 A CB -0.798 18.027 19.000 -0.291 0.000 0.873 55 A HN 0.440 nan 8.150 nan 0.000 0.492 56 F N 1.880 121.801 119.950 -0.049 0.000 2.608 56 F HA 0.261 4.788 4.527 0.000 0.000 0.380 56 F C 1.518 177.300 175.800 -0.030 0.000 1.083 56 F CA 0.665 58.647 58.000 -0.030 0.000 1.266 56 F CB 0.237 39.222 39.000 -0.025 0.000 1.076 56 F HN 0.169 nan 8.300 nan 0.000 0.574 57 T N 0.805 115.446 114.554 0.146 0.000 2.936 57 T HA 0.290 4.641 4.350 0.000 0.000 0.282 57 T C -0.075 174.669 174.700 0.073 0.000 1.003 57 T CA -1.342 60.803 62.100 0.076 0.000 1.005 57 T CB 1.331 70.226 68.868 0.044 0.000 1.097 57 T HN 0.457 nan 8.240 nan 0.000 0.532 58 K N 0.431 120.858 120.400 0.044 0.000 2.491 58 K HA 0.178 4.498 4.320 0.000 0.000 0.279 58 K C 1.431 178.049 176.600 0.029 0.000 1.026 58 K CA 1.525 57.831 56.287 0.031 0.000 1.070 58 K CB -0.288 32.225 32.500 0.020 0.000 0.887 58 K HN 1.186 nan 8.250 nan 0.000 0.481 59 G N 3.512 112.325 108.800 0.021 0.000 2.284 59 G HA2 -0.247 3.714 3.960 0.000 0.000 0.230 59 G HA3 -0.247 3.714 3.960 0.000 0.000 0.230 59 G C -0.063 174.848 174.900 0.017 0.000 1.021 59 G CA 0.181 45.290 45.100 0.015 0.000 0.619 59 G HN 0.680 nan 8.290 nan 0.000 0.510 60 E N 1.395 121.618 120.200 0.038 0.000 2.436 60 E HA 0.314 4.664 4.350 0.000 0.000 0.262 60 E C 0.071 176.657 176.600 -0.023 0.000 1.063 60 E CA 0.201 56.628 56.400 0.044 0.000 0.944 60 E CB 0.408 30.190 29.700 0.137 0.000 0.950 60 E HN 0.146 nan 8.360 nan 0.000 0.444 61 K N 1.512 121.883 120.400 -0.049 0.000 2.130 61 K HA 0.401 4.721 4.320 0.000 0.000 0.268 61 K C -0.210 176.245 176.600 -0.240 0.000 0.983 61 K CA -0.529 55.696 56.287 -0.102 0.000 0.893 61 K CB 1.421 33.888 32.500 -0.055 0.000 1.066 61 K HN 0.402 nan 8.250 nan 0.000 0.450 62 V N -1.674 118.082 119.914 -0.263 0.000 3.114 62 V HA 0.576 4.696 4.120 0.000 0.000 0.308 62 V C -1.016 174.978 176.094 -0.167 0.000 1.168 62 V CA -1.091 60.972 62.300 -0.395 0.000 1.015 62 V CB 2.472 33.979 31.823 -0.526 0.000 1.050 62 V HN 0.505 nan 8.190 nan 0.000 0.433 63 D N 1.522 121.853 120.400 -0.114 0.000 2.342 63 D HA 0.818 5.458 4.640 0.000 0.000 0.243 63 D C -1.109 175.229 176.300 0.064 0.000 1.019 63 D CA -0.097 53.905 54.000 0.004 0.000 0.864 63 D CB 1.981 42.788 40.800 0.012 0.000 1.315 63 D HN 0.507 nan 8.370 nan 0.000 0.468 64 L N 2.112 123.419 121.223 0.141 0.000 2.365 64 L HA 0.455 4.795 4.340 0.000 0.000 0.273 64 L C -0.110 176.873 176.870 0.188 0.000 1.000 64 L CA -0.473 54.488 54.840 0.202 0.000 0.819 64 L CB 1.280 43.517 42.059 0.297 0.000 1.284 64 L HN 0.274 nan 8.230 nan 0.000 0.418 65 N N 1.553 120.374 118.700 0.201 0.000 2.722 65 N HA 0.279 5.019 4.740 0.000 0.000 0.242 65 N C -1.041 174.689 175.510 0.366 0.000 1.398 65 N CA -0.151 53.034 53.050 0.226 0.000 0.755 65 N CB 2.053 40.623 38.487 0.138 0.000 1.268 65 N HN 0.748 nan 8.380 nan 0.000 0.522 66 T N -1.720 112.989 114.554 0.258 0.000 2.916 66 T HA 0.551 4.901 4.350 0.000 0.000 0.292 66 T C -0.507 174.154 174.700 -0.066 0.000 1.064 66 T CA -0.733 61.478 62.100 0.184 0.000 1.011 66 T CB 2.782 71.722 68.868 0.120 0.000 1.152 66 T HN -0.115 nan 8.240 nan 0.000 0.510 67 K N 0.939 121.269 120.400 -0.117 0.000 2.267 67 K HA 0.521 4.841 4.320 0.000 0.000 0.246 67 K C -0.388 176.118 176.600 -0.157 0.000 0.954 67 K CA -0.837 55.232 56.287 -0.363 0.000 0.824 67 K CB 2.454 34.584 32.500 -0.616 0.000 1.167 67 K HN 0.612 nan 8.250 nan 0.000 0.431 68 R N 0.133 120.517 120.500 -0.194 0.000 2.404 68 R HA 0.147 4.487 4.340 0.000 0.000 0.291 68 R C 1.192 177.564 176.300 0.119 0.000 1.025 68 R CA -0.175 55.916 56.100 -0.015 0.000 0.991 68 R CB 1.008 31.302 30.300 -0.010 0.000 1.053 68 R HN 0.625 nan 8.270 nan 0.000 0.479 69 T N 1.435 116.072 114.554 0.137 0.000 3.014 69 T HA 0.003 4.354 4.350 0.000 0.000 0.263 69 T C -0.233 174.522 174.700 0.092 0.000 1.078 69 T CA 1.089 63.268 62.100 0.131 0.000 1.135 69 T CB 0.174 69.069 68.868 0.045 0.000 0.895 69 T HN 0.614 nan 8.240 nan 0.000 0.480 70 K N -0.384 120.071 120.400 0.091 0.000 2.580 70 K HA 0.429 4.750 4.320 0.000 0.000 0.288 70 K C -1.133 175.532 176.600 0.108 0.000 1.041 70 K CA -1.053 55.267 56.287 0.054 0.000 0.855 70 K CB 0.267 32.741 32.500 -0.043 0.000 1.543 70 K HN -0.144 nan 8.250 nan 0.000 0.388 71 K N 1.373 121.819 120.400 0.078 0.000 2.511 71 K HA 0.014 4.335 4.320 0.000 0.000 0.277 71 K C -0.634 176.104 176.600 0.231 0.000 1.025 71 K CA 0.489 56.847 56.287 0.119 0.000 1.112 71 K CB 0.034 32.587 32.500 0.087 0.000 0.859 71 K HN 0.545 nan 8.250 nan 0.000 0.485 72 S N 2.876 118.675 115.700 0.166 0.000 2.585 72 S HA -0.001 4.469 4.470 0.000 0.000 0.273 72 S C -0.248 174.393 174.600 0.068 0.000 1.339 72 S CA -0.632 57.585 58.200 0.029 0.000 1.028 72 S CB 1.153 64.145 63.200 -0.346 0.000 0.906 72 S HN 0.648 nan 8.310 nan 0.000 0.528 73 Q N 2.337 122.150 119.800 0.022 0.000 2.293 73 Q HA 0.384 4.724 4.340 0.000 0.000 0.261 73 Q C 0.319 176.435 176.000 0.194 0.000 0.960 73 Q CA -0.604 55.314 55.803 0.192 0.000 0.882 73 Q CB 0.620 29.563 28.738 0.341 0.000 1.275 73 Q HN 0.813 nan 8.270 nan 0.000 0.445 74 H N 0.846 120.003 119.070 0.146 0.000 1.452 74 H HA -0.307 4.249 4.556 0.000 0.000 0.090 74 H C -0.855 174.543 175.328 0.117 0.000 2.870 74 H CA 2.178 58.297 56.048 0.118 0.000 1.901 74 H CB -0.270 29.536 29.762 0.073 0.000 2.257 74 H HN 0.943 nan 8.280 nan 0.000 0.961 75 T N -1.035 113.578 114.554 0.099 0.000 3.874 75 T HA 0.186 4.536 4.350 0.000 0.000 0.430 75 T C -0.276 174.468 174.700 0.073 0.000 1.090 75 T CA 0.349 62.437 62.100 -0.021 0.000 1.046 75 T CB -0.034 68.728 68.868 -0.176 0.000 1.313 75 T HN 0.491 nan 8.240 nan 0.000 0.431 76 S N 2.756 118.510 115.700 0.089 0.000 2.691 76 S HA 0.181 4.651 4.470 0.000 0.000 0.241 76 S C 1.399 176.011 174.600 0.021 0.000 1.077 76 S CA -0.173 58.068 58.200 0.068 0.000 0.900 76 S CB 0.225 63.469 63.200 0.073 0.000 0.805 76 S HN 0.744 nan 8.310 nan 0.000 0.529 77 E N 0.891 121.100 120.200 0.017 0.000 2.465 77 E HA 0.253 4.604 4.350 0.000 0.000 0.191 77 E C 1.096 177.691 176.600 -0.010 0.000 1.053 77 E CA 0.414 56.815 56.400 0.002 0.000 0.869 77 E CB 0.226 29.928 29.700 0.005 0.000 0.977 77 E HN 0.570 nan 8.360 nan 0.000 0.483 78 G N 1.849 110.637 108.800 -0.021 0.000 2.176 78 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 78 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 78 G C 0.567 175.461 174.900 -0.010 0.000 0.979 78 G CA 0.537 45.612 45.100 -0.042 0.000 0.641 78 G HN 0.316 nan 8.290 nan 0.000 0.530 79 T N -1.743 112.819 114.554 0.013 0.000 2.851 79 T HA 0.475 4.825 4.350 0.000 0.000 0.298 79 T C -0.139 174.598 174.700 0.063 0.000 0.977 79 T CA -0.061 62.055 62.100 0.026 0.000 1.126 79 T CB 1.763 70.630 68.868 -0.001 0.000 0.916 79 T HN 0.739 nan 8.240 nan 0.000 0.529 80 Y N 3.780 123.979 120.300 -0.169 0.000 2.495 80 Y HA 0.406 4.957 4.550 0.000 0.000 0.362 80 Y C -0.097 175.461 175.900 -0.570 0.000 0.956 80 Y CA -1.536 56.408 58.100 -0.260 0.000 1.127 80 Y CB -0.019 38.344 38.460 -0.162 0.000 1.173 80 Y HN 0.653 nan 8.280 nan 0.000 0.639 81 I N 4.722 124.995 120.570 -0.495 0.000 2.943 81 I HA -0.166 4.004 4.170 0.000 0.000 0.296 81 I C 0.181 175.695 176.117 -1.005 0.000 1.220 81 I CA 1.077 61.968 61.300 -0.682 0.000 1.409 81 I CB -0.068 37.633 38.000 -0.499 0.000 1.374 81 I HN 0.418 nan 8.210 nan 0.000 0.545 82 H N 6.825 125.506 119.070 -0.648 0.000 2.479 82 H HA 0.409 4.965 4.556 0.000 0.000 0.335 82 H C -0.845 174.108 175.328 -0.625 0.000 1.142 82 H CA -0.648 55.074 56.048 -0.544 0.000 1.234 82 H CB 1.292 30.863 29.762 -0.319 0.000 1.503 82 H HN 0.348 nan 8.280 nan 0.000 0.510 83 F N 1.913 121.871 119.950 0.013 0.000 2.366 83 F HA 0.295 4.822 4.527 0.000 0.000 0.366 83 F C 0.591 176.377 175.800 -0.023 0.000 1.096 83 F CA -0.505 57.484 58.000 -0.019 0.000 1.060 83 F CB 1.073 40.056 39.000 -0.028 0.000 1.282 83 F HN 0.343 nan 8.300 nan 0.000 0.450 84 Q N 2.317 122.160 119.800 0.072 0.000 2.486 84 Q HA 0.708 5.048 4.340 0.000 0.000 0.274 84 Q C -1.236 174.709 176.000 -0.091 0.000 1.076 84 Q CA -1.197 54.606 55.803 -0.001 0.000 0.872 84 Q CB 3.391 32.120 28.738 -0.016 0.000 1.383 84 Q HN 0.625 nan 8.270 nan 0.000 0.478 85 I N 0.873 121.365 120.570 -0.130 0.000 2.571 85 I HA 0.349 4.519 4.170 0.000 0.000 0.286 85 I C -0.916 175.078 176.117 -0.204 0.000 1.134 85 I CA 0.170 61.300 61.300 -0.284 0.000 1.052 85 I CB 1.259 39.038 38.000 -0.369 0.000 1.237 85 I HN 0.800 nan 8.210 nan 0.000 0.435 86 S N 4.685 120.108 115.700 -0.462 0.000 3.697 86 S HA -0.101 4.369 4.470 0.000 0.000 0.638 86 S C 0.676 175.411 174.600 0.226 0.000 2.176 86 S CA 1.219 59.362 58.200 -0.095 0.000 2.349 86 S CB -1.307 62.230 63.200 0.561 0.000 0.329 86 S HN 2.579 nan 8.310 nan 0.000 1.794 87 G N -0.927 108.211 108.800 0.564 0.000 2.149 87 G HA2 -0.110 3.850 3.960 0.000 0.000 0.235 87 G HA3 -0.110 3.850 3.960 0.000 0.000 0.235 87 G C 0.017 175.172 174.900 0.425 0.000 1.018 87 G CA 0.249 45.619 45.100 0.450 0.000 0.728 87 G HN 1.520 nan 8.290 nan 0.000 0.508 88 V N 1.285 121.561 119.914 0.602 0.000 2.427 88 V HA 0.858 4.979 4.120 0.000 0.000 0.286 88 V C 0.764 177.099 176.094 0.402 0.000 1.034 88 V CA 0.491 63.049 62.300 0.429 0.000 0.893 88 V CB 1.512 33.613 31.823 0.465 0.000 0.982 88 V HN 0.917 nan 8.190 nan 0.000 0.452 89 T N 1.092 115.760 114.554 0.190 0.000 2.696 89 T HA 0.525 4.875 4.350 0.000 0.000 0.291 89 T C -0.457 174.238 174.700 -0.007 0.000 1.095 89 T CA -1.011 61.214 62.100 0.209 0.000 1.026 89 T CB 1.644 70.597 68.868 0.141 0.000 1.390 89 T HN 0.624 nan 8.240 nan 0.000 0.513 90 N N -0.487 118.302 118.700 0.148 0.000 2.379 90 N HA 0.298 5.038 4.740 0.000 0.000 0.260 90 N C 0.924 176.431 175.510 -0.006 0.000 1.254 90 N CA -0.036 53.041 53.050 0.045 0.000 0.958 90 N CB -0.033 38.593 38.487 0.231 0.000 1.208 90 N HN 0.894 nan 8.380 nan 0.000 0.532 91 T N -4.378 110.167 114.554 -0.016 0.000 3.144 91 T HA 0.093 4.443 4.350 0.000 0.000 0.249 91 T C 0.151 174.860 174.700 0.015 0.000 1.089 91 T CA -0.314 61.782 62.100 -0.008 0.000 0.989 91 T CB -0.559 68.298 68.868 -0.018 0.000 0.992 91 T HN 0.489 nan 8.240 nan 0.000 0.540 92 E N 2.458 122.677 120.200 0.030 0.000 2.493 92 E HA 0.056 4.406 4.350 0.000 0.000 0.255 92 E C -0.052 176.561 176.600 0.022 0.000 0.999 92 E CA 0.448 56.865 56.400 0.030 0.000 0.934 92 E CB 0.482 30.205 29.700 0.038 0.000 0.940 92 E HN 0.366 nan 8.360 nan 0.000 0.473 93 K N 2.453 122.864 120.400 0.018 0.000 2.123 93 K HA 0.356 4.677 4.320 0.000 0.000 0.248 93 K C -0.088 176.521 176.600 0.015 0.000 0.969 93 K CA -1.034 55.262 56.287 0.016 0.000 0.882 93 K CB 1.104 33.611 32.500 0.012 0.000 1.080 93 K HN 0.211 nan 8.250 nan 0.000 0.441 94 L N 2.409 123.642 121.223 0.015 0.000 2.399 94 L HA 0.241 4.581 4.340 0.000 0.000 0.266 94 L C -1.286 175.589 176.870 0.009 0.000 1.114 94 L CA -1.912 52.936 54.840 0.014 0.000 0.804 94 L CB 0.042 42.112 42.059 0.018 0.000 1.146 94 L HN 0.426 nan 8.230 nan 0.000 0.451 95 P HA -0.064 nan 4.420 nan 0.000 0.215 95 P C -0.367 176.933 177.300 0.000 0.000 1.153 95 P CA 1.114 64.217 63.100 0.004 0.000 0.853 95 P CB 0.164 31.867 31.700 0.005 0.000 0.788 96 T N -6.645 107.909 114.554 -0.000 0.000 2.883 96 T HA 0.553 4.903 4.350 0.000 0.000 0.301 96 T C -3.173 171.522 174.700 -0.008 0.000 1.158 96 T CA -2.462 59.634 62.100 -0.007 0.000 1.007 96 T CB 1.444 70.308 68.868 -0.007 0.000 1.186 96 T HN -0.352 nan 8.240 nan 0.000 0.499 97 P HA 0.415 nan 4.420 nan 0.000 0.271 97 P C -0.504 176.781 177.300 -0.025 0.000 1.216 97 P CA -0.562 62.518 63.100 -0.034 0.000 0.771 97 P CB 0.207 31.863 31.700 -0.074 0.000 0.864 98 I N -1.595 118.971 120.570 -0.007 0.000 2.693 98 I HA 0.555 4.725 4.170 0.000 0.000 0.303 98 I C -0.235 175.883 176.117 0.003 0.000 1.025 98 I CA -1.083 60.223 61.300 0.011 0.000 1.086 98 I CB 2.394 40.416 38.000 0.037 0.000 1.268 98 I HN 0.183 nan 8.210 nan 0.000 0.440 99 E N 5.895 126.109 120.200 0.024 0.000 2.115 99 E HA 0.368 4.719 4.350 0.000 0.000 0.282 99 E C -1.015 175.688 176.600 0.172 0.000 0.987 99 E CA -0.764 55.670 56.400 0.057 0.000 0.797 99 E CB 1.198 30.948 29.700 0.083 0.000 1.086 99 E HN 0.638 nan 8.360 nan 0.000 0.397 100 L N 6.851 128.231 121.223 0.262 0.000 2.455 100 L HA 0.180 4.520 4.340 0.000 0.000 0.272 100 L C -1.841 175.266 176.870 0.395 0.000 1.174 100 L CA -1.701 53.335 54.840 0.326 0.000 0.869 100 L CB 0.029 42.319 42.059 0.384 0.000 1.130 100 L HN 0.422 nan 8.230 nan 0.000 0.474 101 P HA 0.185 nan 4.420 nan 0.000 0.280 101 P C -0.914 176.400 177.300 0.023 0.000 1.300 101 P CA -0.315 62.856 63.100 0.119 0.000 0.785 101 P CB 1.261 33.003 31.700 0.071 0.000 0.874 102 L N 3.721 124.873 121.223 -0.118 0.000 2.381 102 L HA 0.598 4.938 4.340 0.000 0.000 0.274 102 L C -0.654 176.023 176.870 -0.322 0.000 0.988 102 L CA -0.572 54.057 54.840 -0.351 0.000 0.824 102 L CB 1.830 43.325 42.059 -0.940 0.000 1.263 102 L HN 0.182 nan 8.230 nan 0.000 0.410 103 K N 4.190 124.444 120.400 -0.243 0.000 2.324 103 K HA 0.790 5.110 4.320 0.000 0.000 0.253 103 K C -1.782 174.668 176.600 -0.250 0.000 0.932 103 K CA -0.693 55.472 56.287 -0.203 0.000 0.799 103 K CB 1.960 34.391 32.500 -0.114 0.000 1.154 103 K HN 0.536 nan 8.250 nan 0.000 0.425 104 V N 3.309 123.057 119.914 -0.276 0.000 2.715 104 V HA 0.490 4.610 4.120 0.000 0.000 0.310 104 V C -0.797 175.158 176.094 -0.231 0.000 1.054 104 V CA -0.879 61.213 62.300 -0.347 0.000 0.928 104 V CB 1.884 33.321 31.823 -0.643 0.000 1.007 104 V HN 0.740 nan 8.190 nan 0.000 0.437 105 K N 1.986 122.248 120.400 -0.229 0.000 2.507 105 K HA 0.782 5.102 4.320 0.000 0.000 0.251 105 K C -1.887 174.608 176.600 -0.176 0.000 0.943 105 K CA -0.473 55.720 56.287 -0.156 0.000 0.794 105 K CB 2.337 34.763 32.500 -0.123 0.000 1.188 105 K HN 0.521 nan 8.250 nan 0.000 0.428 106 V N 4.159 123.980 119.914 -0.154 0.000 2.752 106 V HA 0.407 4.527 4.120 0.000 0.000 0.302 106 V C -1.988 174.000 176.094 -0.176 0.000 1.133 106 V CA -0.514 61.630 62.300 -0.259 0.000 0.919 106 V CB 1.623 33.210 31.823 -0.393 0.000 1.026 106 V HN 0.881 nan 8.190 nan 0.000 0.429 107 H N 5.290 124.349 119.070 -0.019 0.000 2.661 107 H HA 0.621 5.177 4.556 0.000 0.000 0.290 107 H C 1.102 176.419 175.328 -0.019 0.000 1.082 107 H CA 0.625 56.659 56.048 -0.022 0.000 1.234 107 H CB 1.491 31.247 29.762 -0.011 0.000 1.387 107 H HN 1.332 nan 8.280 nan 0.000 0.476 108 G N 2.737 111.572 108.800 0.058 0.000 2.168 108 G HA2 -0.276 3.684 3.960 0.000 0.000 0.263 108 G HA3 -0.276 3.684 3.960 0.000 0.000 0.263 108 G C 0.072 174.980 174.900 0.014 0.000 0.977 108 G CA -0.102 45.017 45.100 0.032 0.000 0.659 108 G HN 0.407 nan 8.290 nan 0.000 0.533 109 K N 0.968 121.370 120.400 0.003 0.000 2.345 109 K HA 0.398 4.719 4.320 0.000 0.000 0.255 109 K C -0.562 176.020 176.600 -0.030 0.000 0.934 109 K CA -0.912 55.372 56.287 -0.006 0.000 0.801 109 K CB 1.505 34.011 32.500 0.010 0.000 1.137 109 K HN 0.111 nan 8.250 nan 0.000 0.424 110 D N 0.953 121.337 120.400 -0.028 0.000 2.506 110 D HA -0.044 4.596 4.640 0.000 0.000 0.234 110 D C -0.024 176.262 176.300 -0.024 0.000 1.143 110 D CA 0.785 54.763 54.000 -0.037 0.000 0.871 110 D CB 0.517 41.299 40.800 -0.030 0.000 1.190 110 D HN 0.215 nan 8.370 nan 0.000 0.459 111 S N 1.819 117.510 115.700 -0.014 0.000 2.745 111 S HA 0.359 4.830 4.470 0.000 0.000 0.283 111 S C -2.741 171.928 174.600 0.114 0.000 1.170 111 S CA -1.535 56.703 58.200 0.064 0.000 1.119 111 S CB 0.725 64.031 63.200 0.177 0.000 1.035 111 S HN 0.138 nan 8.310 nan 0.000 0.483 112 P HA 0.075 nan 4.420 nan 0.000 0.266 112 P C -0.287 177.036 177.300 0.038 0.000 1.195 112 P CA -0.153 62.955 63.100 0.013 0.000 0.768 112 P CB 0.467 32.149 31.700 -0.030 0.000 0.838 113 L N 2.569 123.808 121.223 0.026 0.000 2.453 113 L HA 0.332 4.672 4.340 0.000 0.000 0.261 113 L C 1.032 177.879 176.870 -0.039 0.000 1.179 113 L CA 0.112 54.980 54.840 0.047 0.000 0.813 113 L CB 0.096 42.170 42.059 0.025 0.000 1.110 113 L HN 0.433 nan 8.230 nan 0.000 0.466 114 K N 1.458 121.828 120.400 -0.050 0.000 2.535 114 K HA 0.247 4.567 4.320 0.000 0.000 0.251 114 K C -1.343 175.182 176.600 -0.126 0.000 0.942 114 K CA -0.636 55.497 56.287 -0.258 0.000 0.798 114 K CB 1.014 33.243 32.500 -0.451 0.000 1.267 114 K HN 0.402 nan 8.250 nan 0.000 0.434 115 Y N 0.423 120.784 120.300 0.103 0.000 3.589 115 Y HA -0.274 4.276 4.550 0.000 0.000 0.218 115 Y C -0.794 175.198 175.900 0.153 0.000 1.234 115 Y CA 0.959 59.111 58.100 0.087 0.000 1.576 115 Y CB -1.884 36.614 38.460 0.064 0.000 1.487 115 Y HN 0.590 nan 8.280 nan 0.000 0.616 116 W N 5.598 126.944 121.300 0.076 0.000 2.437 116 W HA 0.377 5.037 4.660 0.000 0.000 0.312 116 W C -2.147 174.355 176.519 -0.027 0.000 1.242 116 W CA -1.547 55.823 57.345 0.041 0.000 1.340 116 W CB 1.089 30.567 29.460 0.029 0.000 1.327 116 W HN 0.069 nan 8.180 nan 0.000 0.476 117 P HA 0.348 nan 4.420 nan 0.000 0.281 117 P C -1.212 175.500 177.300 -0.981 0.000 1.281 117 P CA -0.264 62.428 63.100 -0.681 0.000 0.811 117 P CB 1.794 33.071 31.700 -0.704 0.000 1.154 118 K N -0.096 119.855 120.400 -0.748 0.000 2.123 118 K HA 0.575 4.895 4.320 0.000 0.000 0.248 118 K C -0.681 175.437 176.600 -0.803 0.000 0.969 118 K CA -0.401 55.523 56.287 -0.606 0.000 0.882 118 K CB 0.772 33.097 32.500 -0.292 0.000 1.080 118 K HN 0.320 nan 8.250 nan 0.000 0.441 119 F N 0.939 120.772 119.950 -0.196 0.000 2.532 119 F HA 0.136 4.663 4.527 0.000 0.000 0.321 119 F C 0.782 176.520 175.800 -0.103 0.000 1.089 119 F CA -0.823 57.082 58.000 -0.158 0.000 0.926 119 F CB 1.490 40.387 39.000 -0.173 0.000 1.168 119 F HN 0.608 nan 8.300 nan 0.000 0.459 120 D N 0.233 120.686 120.400 0.088 0.000 2.395 120 D HA 0.068 4.708 4.640 0.000 0.000 0.213 120 D C -0.122 176.203 176.300 0.043 0.000 1.110 120 D CA 0.061 54.083 54.000 0.037 0.000 0.835 120 D CB 0.142 40.943 40.800 0.001 0.000 0.965 120 D HN 0.355 nan 8.370 nan 0.000 0.505 121 K N 0.573 121.010 120.400 0.062 0.000 2.138 121 K HA 0.233 4.553 4.320 0.000 0.000 0.263 121 K C 0.886 177.493 176.600 0.012 0.000 0.965 121 K CA -0.635 55.670 56.287 0.031 0.000 0.868 121 K CB 2.683 35.196 32.500 0.022 0.000 1.083 121 K HN -0.210 nan 8.250 nan 0.000 0.443 122 K N 1.602 122.008 120.400 0.010 0.000 2.025 122 K HA -0.109 4.212 4.320 0.000 0.000 0.207 122 K C 0.039 176.631 176.600 -0.014 0.000 1.049 122 K CA 1.481 57.770 56.287 0.004 0.000 0.933 122 K CB 0.354 32.863 32.500 0.015 0.000 0.714 122 K HN 0.444 nan 8.250 nan 0.000 0.438 123 Q N 0.510 120.302 119.800 -0.014 0.000 2.342 123 Q HA 0.440 4.780 4.340 0.000 0.000 0.267 123 Q C -1.130 174.827 176.000 -0.072 0.000 1.038 123 Q CA -0.675 55.108 55.803 -0.033 0.000 0.832 123 Q CB 2.424 31.167 28.738 0.009 0.000 1.323 123 Q HN 0.141 nan 8.270 nan 0.000 0.448 124 L N 0.871 122.015 121.223 -0.132 0.000 2.370 124 L HA 0.668 5.009 4.340 0.000 0.000 0.266 124 L C -0.226 176.544 176.870 -0.166 0.000 1.002 124 L CA -1.097 53.634 54.840 -0.182 0.000 0.818 124 L CB 1.969 43.812 42.059 -0.359 0.000 1.325 124 L HN 0.694 nan 8.230 nan 0.000 0.418 125 A N 2.048 124.796 122.820 -0.121 0.000 2.483 125 A HA 0.235 4.555 4.320 0.000 0.000 0.238 125 A C 1.104 178.563 177.584 -0.209 0.000 1.070 125 A CA 0.081 52.042 52.037 -0.126 0.000 0.770 125 A CB 0.065 19.108 19.000 0.073 0.000 1.008 125 A HN 0.784 nan 8.150 nan 0.000 0.497 126 I N 1.697 122.145 120.570 -0.203 0.000 2.315 126 I HA -0.252 3.918 4.170 0.000 0.000 0.248 126 I C 2.668 178.523 176.117 -0.437 0.000 1.117 126 I CA 1.744 62.905 61.300 -0.231 0.000 1.404 126 I CB -0.350 37.550 38.000 -0.167 0.000 1.071 126 I HN 0.865 nan 8.210 nan 0.000 0.419 127 S N 0.096 115.497 115.700 -0.499 0.000 2.383 127 S HA -0.210 4.260 4.470 0.000 0.000 0.229 127 S C 1.968 176.298 174.600 -0.450 0.000 1.030 127 S CA 1.974 59.676 58.200 -0.830 0.000 1.002 127 S CB -1.071 62.007 63.200 -0.203 0.000 0.829 127 S HN 0.397 nan 8.310 nan 0.000 0.467 128 T N 2.809 117.110 114.554 -0.422 0.000 2.812 128 T HA 0.139 4.489 4.350 0.000 0.000 0.264 128 T C 1.693 175.828 174.700 -0.942 0.000 1.042 128 T CA 0.954 62.496 62.100 -0.931 0.000 1.140 128 T CB -0.357 68.177 68.868 -0.555 0.000 0.870 128 T HN 0.150 nan 8.240 nan 0.000 0.445 129 L N 1.663 122.515 121.223 -0.618 0.000 2.083 129 L HA -0.078 4.262 4.340 0.000 0.000 0.209 129 L C 2.324 178.861 176.870 -0.554 0.000 1.083 129 L CA 1.701 56.205 54.840 -0.560 0.000 0.752 129 L CB -1.439 40.329 42.059 -0.484 0.000 0.899 129 L HN 0.305 nan 8.230 nan 0.000 0.433 130 D N -0.058 120.096 120.400 -0.410 0.000 2.087 130 D HA -0.283 4.358 4.640 0.000 0.000 0.192 130 D C 2.161 178.484 176.300 0.038 0.000 0.993 130 D CA 1.673 55.626 54.000 -0.079 0.000 0.828 130 D CB -0.176 40.663 40.800 0.066 0.000 0.968 130 D HN 0.317 nan 8.370 nan 0.000 0.448 131 F N 0.201 120.243 119.950 0.154 0.000 2.365 131 F HA 0.152 4.679 4.527 0.000 0.000 0.300 131 F C 1.832 177.777 175.800 0.242 0.000 1.090 131 F CA 0.634 58.862 58.000 0.380 0.000 1.408 131 F CB -0.571 38.675 39.000 0.410 0.000 1.060 131 F HN -0.088 nan 8.300 nan 0.000 0.534 132 E N 1.483 121.675 120.200 -0.013 0.000 2.046 132 E HA -0.079 4.271 4.350 0.000 0.000 0.190 132 E C 2.409 179.185 176.600 0.293 0.000 0.982 132 E CA 1.381 57.871 56.400 0.151 0.000 0.800 132 E CB -0.558 29.129 29.700 -0.022 0.000 0.756 132 E HN 0.526 nan 8.360 nan 0.000 0.449 133 I N 1.000 121.603 120.570 0.055 0.000 2.151 133 I HA -0.306 3.865 4.170 0.000 0.000 0.243 133 I C 2.573 178.669 176.117 -0.036 0.000 1.080 133 I CA 1.423 62.660 61.300 -0.104 0.000 1.339 133 I CB -0.236 37.368 38.000 -0.659 0.000 1.039 133 I HN -0.028 nan 8.210 nan 0.000 0.409 134 R N -0.873 119.623 120.500 -0.007 0.000 2.148 134 R HA -0.175 4.165 4.340 0.000 0.000 0.227 134 R C 2.269 178.661 176.300 0.154 0.000 1.103 134 R CA 1.186 57.279 56.100 -0.013 0.000 0.983 134 R CB -0.465 29.635 30.300 -0.334 0.000 0.874 134 R HN 0.454 nan 8.270 nan 0.000 0.451 135 H N 0.530 119.737 119.070 0.228 0.000 2.326 135 H HA -0.135 4.421 4.556 0.000 0.000 0.301 135 H C 2.202 177.666 175.328 0.227 0.000 1.081 135 H CA 1.857 58.066 56.048 0.269 0.000 1.334 135 H CB 0.123 30.068 29.762 0.305 0.000 1.385 135 H HN 0.006 nan 8.280 nan 0.000 0.504 136 Q N 0.626 120.655 119.800 0.382 0.000 2.156 136 Q HA -0.180 4.160 4.340 0.000 0.000 0.211 136 Q C 2.115 178.242 176.000 0.212 0.000 0.995 136 Q CA 2.253 58.241 55.803 0.309 0.000 0.877 136 Q CB -0.562 28.371 28.738 0.324 0.000 0.920 136 Q HN 0.646 nan 8.270 nan 0.000 0.416 137 L N -0.402 120.877 121.223 0.093 0.000 2.072 137 L HA -0.089 4.251 4.340 0.000 0.000 0.205 137 L C 2.526 179.406 176.870 0.017 0.000 1.079 137 L CA 1.600 56.458 54.840 0.031 0.000 0.752 137 L CB -0.881 41.105 42.059 -0.121 0.000 0.906 137 L HN 0.488 nan 8.230 nan 0.000 0.436 138 T N -3.971 110.576 114.554 -0.013 0.000 2.951 138 T HA -0.120 4.231 4.350 0.000 0.000 0.268 138 T C 1.776 176.455 174.700 -0.034 0.000 1.073 138 T CA 0.635 62.727 62.100 -0.013 0.000 1.134 138 T CB 0.021 68.952 68.868 0.105 0.000 0.884 138 T HN 0.174 nan 8.240 nan 0.000 0.479 139 Q N -0.027 119.729 119.800 -0.072 0.000 2.297 139 Q HA 0.380 4.720 4.340 0.000 0.000 0.203 139 Q C 1.836 177.816 176.000 -0.034 0.000 0.931 139 Q CA 0.566 56.324 55.803 -0.075 0.000 0.885 139 Q CB 0.012 28.674 28.738 -0.127 0.000 0.991 139 Q HN 0.514 nan 8.270 nan 0.000 0.498 140 I N -0.904 119.638 120.570 -0.047 0.000 3.790 140 I HA -0.027 4.143 4.170 0.000 0.000 0.305 140 I C 1.351 177.209 176.117 -0.432 0.000 1.253 140 I CA 0.697 61.838 61.300 -0.264 0.000 1.355 140 I CB 0.272 38.047 38.000 -0.374 0.000 1.137 140 I HN 0.166 nan 8.210 nan 0.000 0.435 141 H N -0.563 118.461 119.070 -0.077 0.000 2.672 141 H HA 0.427 4.983 4.556 0.000 0.000 0.277 141 H C 1.426 176.687 175.328 -0.113 0.000 1.074 141 H CA 0.754 56.739 56.048 -0.106 0.000 1.173 141 H CB 0.847 30.526 29.762 -0.138 0.000 1.558 141 H HN 0.288 nan 8.280 nan 0.000 0.539 142 G N 1.503 110.295 108.800 -0.012 0.000 2.176 142 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 142 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 142 G C 0.294 175.167 174.900 -0.045 0.000 0.979 142 G CA -0.073 45.014 45.100 -0.022 0.000 0.641 142 G HN 0.354 nan 8.290 nan 0.000 0.530 143 L N 0.418 121.571 121.223 -0.118 0.000 2.628 143 L HA 0.161 4.501 4.340 0.000 0.000 0.274 143 L C 1.632 178.360 176.870 -0.235 0.000 1.209 143 L CA 0.880 55.525 54.840 -0.325 0.000 0.930 143 L CB -0.193 41.545 42.059 -0.536 0.000 1.183 143 L HN 0.576 nan 8.230 nan 0.000 0.492 144 Y N 1.733 122.083 120.300 0.083 0.000 4.929 144 Y HA -0.329 4.221 4.550 0.000 0.000 0.253 144 Y C 1.651 177.599 175.900 0.080 0.000 0.946 144 Y CA 1.068 59.226 58.100 0.095 0.000 1.905 144 Y CB -1.505 37.035 38.460 0.132 0.000 1.400 144 Y HN 0.627 nan 8.280 nan 0.000 0.531 145 R N -0.352 120.246 120.500 0.162 0.000 2.265 145 R HA 0.317 4.657 4.340 0.000 0.000 0.194 145 R C 0.738 177.093 176.300 0.091 0.000 0.931 145 R CA 0.830 57.001 56.100 0.118 0.000 1.032 145 R CB 0.796 31.143 30.300 0.079 0.000 0.980 145 R HN 0.148 nan 8.270 nan 0.000 0.497 146 S N -0.670 115.083 115.700 0.088 0.000 2.570 146 S HA 0.162 4.632 4.470 0.000 0.000 0.286 146 S C 0.805 175.461 174.600 0.093 0.000 1.099 146 S CA -0.693 57.554 58.200 0.079 0.000 0.913 146 S CB 1.853 65.092 63.200 0.066 0.000 1.085 146 S HN 0.181 nan 8.310 nan 0.000 0.480 147 S N 1.379 117.129 115.700 0.083 0.000 2.489 147 S HA -0.058 4.412 4.470 0.000 0.000 0.228 147 S C 0.846 175.499 174.600 0.088 0.000 0.995 147 S CA 0.929 59.178 58.200 0.083 0.000 0.934 147 S CB -0.435 62.803 63.200 0.063 0.000 0.771 147 S HN 0.834 nan 8.310 nan 0.000 0.522 148 D N 0.848 121.309 120.400 0.103 0.000 2.319 148 D HA 0.117 4.758 4.640 0.000 0.000 0.230 148 D C 0.076 176.506 176.300 0.217 0.000 1.094 148 D CA -0.006 54.077 54.000 0.138 0.000 0.856 148 D CB -0.137 40.742 40.800 0.131 0.000 0.915 148 D HN 0.376 nan 8.370 nan 0.000 0.517 149 K N -0.002 120.479 120.400 0.135 0.000 3.262 149 K HA 0.136 4.456 4.320 0.000 0.000 0.166 149 K C 0.279 176.918 176.600 0.064 0.000 1.091 149 K CA -0.029 56.303 56.287 0.074 0.000 0.798 149 K CB 1.047 33.558 32.500 0.017 0.000 0.953 149 K HN 0.064 nan 8.250 nan 0.000 0.588 150 T N -3.760 110.863 114.554 0.115 0.000 2.959 150 T HA 0.271 4.622 4.350 0.000 0.000 0.254 150 T C 0.890 175.727 174.700 0.230 0.000 1.003 150 T CA 0.070 62.300 62.100 0.216 0.000 0.950 150 T CB 0.872 69.852 68.868 0.187 0.000 1.090 150 T HN 0.244 nan 8.240 nan 0.000 0.503 151 G N -1.140 107.737 108.800 0.127 0.000 2.827 151 G HA2 0.710 4.670 3.960 0.000 0.000 0.296 151 G HA3 0.710 4.670 3.960 0.000 0.000 0.296 151 G C -0.239 174.699 174.900 0.063 0.000 1.362 151 G CA -0.364 44.807 45.100 0.119 0.000 0.809 151 G HN 0.965 nan 8.290 nan 0.000 0.522 152 G N -1.730 107.117 108.800 0.079 0.000 2.260 152 G HA2 0.556 4.516 3.960 0.000 0.000 0.250 152 G HA3 0.556 4.516 3.960 0.000 0.000 0.250 152 G C -1.169 173.812 174.900 0.134 0.000 1.340 152 G CA 0.382 45.522 45.100 0.067 0.000 1.056 152 G HN 2.217 nan 8.290 nan 0.000 0.471 153 Y N -1.563 118.730 120.300 -0.013 0.000 2.638 153 Y HA 0.818 5.368 4.550 0.000 0.000 0.335 153 Y C -0.758 175.174 175.900 0.053 0.000 1.155 153 Y CA -1.740 56.333 58.100 -0.044 0.000 1.046 153 Y CB 1.087 39.497 38.460 -0.084 0.000 1.303 153 Y HN 1.276 nan 8.280 nan 0.000 0.460 154 W N 1.978 123.385 121.300 0.178 0.000 2.799 154 W HA 0.816 5.476 4.660 0.000 0.000 0.349 154 W C -2.011 174.692 176.519 0.307 0.000 1.100 154 W CA -1.296 56.120 57.345 0.119 0.000 1.174 154 W CB 2.159 31.628 29.460 0.015 0.000 1.427 154 W HN 0.869 nan 8.180 nan 0.000 0.547 155 K N 2.994 123.831 120.400 0.727 0.000 2.588 155 K HA 0.430 4.751 4.320 0.000 0.000 0.250 155 K C -1.806 175.093 176.600 0.499 0.000 0.972 155 K CA -0.561 56.027 56.287 0.502 0.000 0.821 155 K CB 2.189 34.890 32.500 0.334 0.000 1.249 155 K HN 0.665 nan 8.250 nan 0.000 0.442 156 I N 2.204 123.099 120.570 0.541 0.000 2.677 156 I HA 0.314 4.484 4.170 0.000 0.000 0.305 156 I C -0.300 175.951 176.117 0.222 0.000 0.988 156 I CA -0.455 61.057 61.300 0.353 0.000 1.260 156 I CB 2.105 40.337 38.000 0.387 0.000 1.410 156 I HN 0.587 nan 8.210 nan 0.000 0.523 157 T N 5.598 120.242 114.554 0.151 0.000 3.011 157 T HA 0.409 4.759 4.350 0.000 0.000 0.303 157 T C -0.259 174.491 174.700 0.083 0.000 0.997 157 T CA -0.722 61.441 62.100 0.105 0.000 1.007 157 T CB 1.173 70.090 68.868 0.081 0.000 1.017 157 T HN 0.235 nan 8.240 nan 0.000 0.443 158 M N 2.432 122.076 119.600 0.073 0.000 2.227 158 M HA 0.330 4.811 4.480 0.000 0.000 0.316 158 M C 1.474 177.799 176.300 0.042 0.000 1.144 158 M CA -0.641 54.692 55.300 0.055 0.000 1.121 158 M CB 0.123 32.754 32.600 0.051 0.000 1.440 158 M HN 0.398 nan 8.290 nan 0.000 0.473 159 N N 1.646 120.366 118.700 0.034 0.000 2.272 159 N HA -0.167 4.573 4.740 0.000 0.000 0.185 159 N C 0.590 176.114 175.510 0.024 0.000 1.014 159 N CA 1.293 54.360 53.050 0.028 0.000 0.870 159 N CB -0.293 38.209 38.487 0.024 0.000 0.975 159 N HN 0.622 nan 8.380 nan 0.000 0.433 160 D N -1.826 118.589 120.400 0.025 0.000 2.325 160 D HA 0.200 4.841 4.640 0.000 0.000 0.225 160 D C 1.195 177.508 176.300 0.021 0.000 1.096 160 D CA 0.404 54.416 54.000 0.021 0.000 0.844 160 D CB -0.194 40.617 40.800 0.019 0.000 0.925 160 D HN 0.170 nan 8.370 nan 0.000 0.513 161 G N -0.421 108.394 108.800 0.025 0.000 2.241 161 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 161 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 161 G C 0.546 175.462 174.900 0.027 0.000 0.998 161 G CA 0.116 45.230 45.100 0.023 0.000 0.621 161 G HN 0.425 nan 8.290 nan 0.000 0.519 162 S N 1.450 117.169 115.700 0.033 0.000 2.558 162 S HA 0.456 4.927 4.470 0.000 0.000 0.291 162 S C 0.707 175.343 174.600 0.059 0.000 1.306 162 S CA 1.058 59.284 58.200 0.042 0.000 1.056 162 S CB 0.817 64.050 63.200 0.055 0.000 0.836 162 S HN 1.454 nan 8.310 nan 0.000 0.504 163 T N 1.487 116.073 114.554 0.054 0.000 2.876 163 T HA 0.594 4.944 4.350 0.000 0.000 0.289 163 T C -1.110 173.653 174.700 0.104 0.000 1.014 163 T CA -0.696 61.449 62.100 0.074 0.000 0.986 163 T CB 1.063 69.942 68.868 0.019 0.000 1.021 163 T HN 0.511 nan 8.240 nan 0.000 0.458 164 Y N 1.526 121.855 120.300 0.048 0.000 2.393 164 Y HA 0.603 5.153 4.550 0.000 0.000 0.341 164 Y C -0.302 175.553 175.900 -0.076 0.000 0.988 164 Y CA -0.744 57.360 58.100 0.006 0.000 1.078 164 Y CB 2.045 40.564 38.460 0.098 0.000 1.203 164 Y HN 0.917 nan 8.280 nan 0.000 0.453 165 Q N 3.806 123.255 119.800 -0.584 0.000 2.337 165 Q HA 0.486 4.826 4.340 0.000 0.000 0.270 165 Q C -1.706 173.830 176.000 -0.774 0.000 1.043 165 Q CA -0.717 54.773 55.803 -0.522 0.000 0.794 165 Q CB 1.898 30.397 28.738 -0.397 0.000 1.281 165 Q HN 0.663 nan 8.270 nan 0.000 0.446 166 S N 3.010 118.173 115.700 -0.895 0.000 2.478 166 S HA 0.201 4.671 4.470 0.000 0.000 0.312 166 S C -1.007 173.360 174.600 -0.388 0.000 1.094 166 S CA -0.732 57.053 58.200 -0.692 0.000 1.081 166 S CB 1.200 63.881 63.200 -0.865 0.000 1.007 166 S HN 0.741 nan 8.310 nan 0.000 0.475 167 D N 4.151 124.438 120.400 -0.188 0.000 2.401 167 D HA 0.050 4.690 4.640 0.000 0.000 0.254 167 D C 1.226 177.551 176.300 0.042 0.000 1.192 167 D CA 0.078 54.051 54.000 -0.046 0.000 0.885 167 D CB 0.569 41.346 40.800 -0.038 0.000 1.147 167 D HN 0.646 nan 8.370 nan 0.000 0.478 168 L N 2.851 124.127 121.223 0.089 0.000 2.456 168 L HA -0.135 4.205 4.340 0.000 0.000 0.224 168 L C 2.011 179.039 176.870 0.264 0.000 1.148 168 L CA 0.759 55.694 54.840 0.159 0.000 0.825 168 L CB -0.217 41.896 42.059 0.091 0.000 0.937 168 L HN 0.390 nan 8.230 nan 0.000 0.450 169 S N -2.099 113.718 115.700 0.194 0.000 2.535 169 S HA 0.127 4.598 4.470 0.000 0.000 0.214 169 S C 0.569 175.265 174.600 0.158 0.000 0.980 169 S CA -0.338 57.987 58.200 0.208 0.000 0.907 169 S CB 0.165 63.448 63.200 0.140 0.000 0.790 169 S HN 0.244 nan 8.310 nan 0.000 0.510 170 K N 1.302 121.789 120.400 0.145 0.000 2.259 170 K HA 0.445 4.766 4.320 0.000 0.000 0.249 170 K C -0.725 175.988 176.600 0.189 0.000 0.942 170 K CA -0.791 55.565 56.287 0.114 0.000 0.816 170 K CB 1.718 34.253 32.500 0.057 0.000 1.155 170 K HN -0.007 nan 8.250 nan 0.000 0.428 171 K N 1.588 122.091 120.400 0.171 0.000 2.414 171 K HA 0.031 4.351 4.320 0.000 0.000 0.272 171 K C -0.471 176.287 176.600 0.264 0.000 0.993 171 K CA -0.237 56.201 56.287 0.252 0.000 0.964 171 K CB 0.295 32.840 32.500 0.074 0.000 0.925 171 K HN 0.411 nan 8.250 nan 0.000 0.487 172 F N 2.833 122.930 119.950 0.245 0.000 2.623 172 F HA -0.095 4.432 4.527 0.000 0.000 0.386 172 F C 0.427 176.254 175.800 0.045 0.000 1.068 172 F CA 0.465 58.541 58.000 0.126 0.000 1.265 172 F CB 0.402 39.433 39.000 0.052 0.000 1.026 172 F HN 0.493 nan 8.300 nan 0.000 0.568 173 E N 5.393 125.311 120.200 -0.470 0.000 1.941 173 E HA 0.109 4.459 4.350 0.000 0.000 0.275 173 E C -0.029 176.427 176.600 -0.240 0.000 1.113 173 E CA 0.136 56.398 56.400 -0.230 0.000 0.878 173 E CB -0.082 29.512 29.700 -0.176 0.000 1.070 173 E HN 0.601 nan 8.360 nan 0.000 0.399 174 Y N 2.448 122.817 120.300 0.115 0.000 2.242 174 Y HA -0.202 4.349 4.550 0.000 0.000 0.291 174 Y C 1.645 177.678 175.900 0.221 0.000 1.137 174 Y CA 1.594 59.871 58.100 0.295 0.000 1.181 174 Y CB 0.050 38.679 38.460 0.282 0.000 0.989 174 Y HN 0.588 nan 8.280 nan 0.000 0.527 175 N N -1.445 117.426 118.700 0.285 0.000 2.571 175 N HA -0.069 4.672 4.740 0.000 0.000 0.189 175 N C 0.832 176.495 175.510 0.256 0.000 1.154 175 N CA 1.195 54.385 53.050 0.233 0.000 0.907 175 N CB -0.349 38.231 38.487 0.154 0.000 0.977 175 N HN 0.264 nan 8.380 nan 0.000 0.449 176 T N -0.129 114.547 114.554 0.202 0.000 3.044 176 T HA 0.034 4.384 4.350 0.000 0.000 0.260 176 T C 0.363 175.177 174.700 0.190 0.000 1.019 176 T CA -0.322 61.875 62.100 0.162 0.000 0.921 176 T CB 0.800 69.644 68.868 -0.040 0.000 1.053 176 T HN 0.285 nan 8.240 nan 0.000 0.533 177 E N 2.217 122.603 120.200 0.310 0.000 2.360 177 E HA 0.133 4.484 4.350 0.000 0.000 0.269 177 E C -0.188 176.646 176.600 0.389 0.000 1.022 177 E CA -0.024 56.593 56.400 0.362 0.000 0.887 177 E CB 0.548 30.605 29.700 0.595 0.000 0.990 177 E HN 0.209 nan 8.360 nan 0.000 0.426 178 K N 4.060 124.595 120.400 0.224 0.000 2.132 178 K HA 0.391 4.711 4.320 0.000 0.000 0.241 178 K C -2.369 174.219 176.600 -0.020 0.000 1.000 178 K CA -1.924 54.455 56.287 0.154 0.000 0.911 178 K CB 0.643 33.184 32.500 0.068 0.000 1.093 178 K HN 0.389 nan 8.250 nan 0.000 0.460 179 P HA 0.052 nan 4.420 nan 0.000 0.269 179 P C -2.453 174.679 177.300 -0.280 0.000 1.217 179 P CA -0.799 62.154 63.100 -0.245 0.000 0.783 179 P CB -0.352 31.319 31.700 -0.048 0.000 0.898 180 P HA 0.044 nan 4.420 nan 0.000 0.267 180 P C -0.466 176.769 177.300 -0.109 0.000 1.201 180 P CA 0.497 63.478 63.100 -0.199 0.000 0.775 180 P CB 0.099 31.737 31.700 -0.102 0.000 0.854 181 I N -1.494 119.017 120.570 -0.099 0.000 2.693 181 I HA 0.511 4.682 4.170 0.000 0.000 0.303 181 I C -0.269 175.815 176.117 -0.055 0.000 1.025 181 I CA -1.243 60.020 61.300 -0.062 0.000 1.086 181 I CB 1.537 39.504 38.000 -0.055 0.000 1.268 181 I HN 0.012 nan 8.210 nan 0.000 0.440 182 N N 4.361 123.043 118.700 -0.030 0.000 2.431 182 N HA 0.171 4.911 4.740 0.000 0.000 0.265 182 N C 1.007 176.500 175.510 -0.029 0.000 1.184 182 N CA -0.086 52.950 53.050 -0.023 0.000 0.943 182 N CB 1.247 39.730 38.487 -0.005 0.000 1.080 182 N HN 0.832 nan 8.380 nan 0.000 0.477 183 I N -0.852 119.690 120.570 -0.046 0.000 2.928 183 I HA -0.081 4.089 4.170 0.000 0.000 0.266 183 I C 1.143 177.254 176.117 -0.009 0.000 1.234 183 I CA 0.798 62.066 61.300 -0.054 0.000 1.483 183 I CB -0.095 37.840 38.000 -0.108 0.000 1.097 183 I HN 0.195 nan 8.210 nan 0.000 0.455 184 D N 1.274 121.674 120.400 0.001 0.000 2.348 184 D HA -0.183 4.457 4.640 0.000 0.000 0.216 184 D C 1.462 177.773 176.300 0.018 0.000 0.970 184 D CA 0.776 54.785 54.000 0.015 0.000 0.889 184 D CB -0.383 40.426 40.800 0.015 0.000 0.912 184 D HN 0.591 nan 8.370 nan 0.000 0.524 185 E N -0.079 120.129 120.200 0.013 0.000 2.479 185 E HA 0.173 4.523 4.350 0.000 0.000 0.193 185 E C 0.411 177.026 176.600 0.025 0.000 1.049 185 E CA -0.246 56.164 56.400 0.018 0.000 0.870 185 E CB 0.497 30.205 29.700 0.014 0.000 0.944 185 E HN 0.356 nan 8.360 nan 0.000 0.492 186 I N 1.806 122.391 120.570 0.026 0.000 2.533 186 I HA -0.035 4.135 4.170 0.000 0.000 0.284 186 I C 1.334 177.478 176.117 0.046 0.000 1.109 186 I CA 0.054 61.377 61.300 0.039 0.000 1.412 186 I CB 0.940 38.962 38.000 0.036 0.000 1.396 186 I HN -0.086 nan 8.210 nan 0.000 0.543 187 K N 4.291 124.722 120.400 0.050 0.000 2.063 187 K HA 0.050 4.370 4.320 0.000 0.000 0.204 187 K C 0.500 177.130 176.600 0.050 0.000 1.039 187 K CA 0.949 57.263 56.287 0.046 0.000 0.957 187 K CB 0.301 32.827 32.500 0.043 0.000 0.764 187 K HN 0.801 nan 8.250 nan 0.000 0.447 188 T N -1.373 113.215 114.554 0.058 0.000 2.906 188 T HA 0.614 4.964 4.350 0.000 0.000 0.295 188 T C -0.326 174.415 174.700 0.068 0.000 1.061 188 T CA -0.957 61.176 62.100 0.054 0.000 1.000 188 T CB 1.485 70.382 68.868 0.048 0.000 1.103 188 T HN 0.050 nan 8.240 nan 0.000 0.486 189 I N 1.531 122.124 120.570 0.039 0.000 2.433 189 I HA 0.547 4.717 4.170 0.000 0.000 0.292 189 I C -0.496 175.617 176.117 -0.007 0.000 1.001 189 I CA -0.906 60.414 61.300 0.033 0.000 1.119 189 I CB 1.980 39.951 38.000 -0.047 0.000 1.289 189 I HN 0.696 nan 8.210 nan 0.000 0.438 190 E N 4.578 124.819 120.200 0.068 0.000 2.266 190 E HA 0.816 5.166 4.350 0.000 0.000 0.268 190 E C -1.110 175.481 176.600 -0.015 0.000 0.879 190 E CA -0.845 55.560 56.400 0.009 0.000 0.762 190 E CB 2.471 32.221 29.700 0.082 0.000 1.199 190 E HN 0.666 nan 8.360 nan 0.000 0.422 191 A N 2.769 125.475 122.820 -0.190 0.000 2.381 191 A HA 0.537 4.858 4.320 0.000 0.000 0.299 191 A C -1.112 176.218 177.584 -0.423 0.000 1.049 191 A CA -0.822 51.054 52.037 -0.269 0.000 0.715 191 A CB 1.048 19.905 19.000 -0.238 0.000 1.222 191 A HN 0.576 nan 8.150 nan 0.000 0.428 192 E N 2.856 122.682 120.200 -0.623 0.000 2.255 192 E HA 0.373 4.724 4.350 0.000 0.000 0.256 192 E C -1.288 175.113 176.600 -0.333 0.000 0.887 192 E CA -0.333 55.772 56.400 -0.492 0.000 0.782 192 E CB 1.965 31.317 29.700 -0.579 0.000 1.214 192 E HN 0.611 nan 8.360 nan 0.000 0.417 193 I N 2.840 123.266 120.570 -0.241 0.000 2.312 193 I HA 0.225 4.395 4.170 0.000 0.000 0.291 193 I C 0.534 176.589 176.117 -0.102 0.000 1.031 193 I CA -0.062 61.140 61.300 -0.162 0.000 1.293 193 I CB 0.410 38.294 38.000 -0.194 0.000 1.403 193 I HN 0.339 nan 8.210 nan 0.000 0.484 194 N N 0.000 118.723 118.700 0.039 0.000 1.763 194 N HA 0.000 4.740 4.740 0.000 0.000 0.220 194 N CA 0.000 53.166 53.050 0.193 0.000 0.885 194 N CB 0.000 38.550 38.487 0.104 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667