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 2if0_1_B DATA FIRST_RESID 6 DATA SEQUENCE YDYLIKLLAL GDSGVGKTTF LYRYTDNKFN PKFITTVGID FREKRVVYDX DATA SEQUENCE XXXXXXXXXA FKVHLQLWDT AGLERFRSLT TAFFRDAMGF LLMFDLTSQQ DATA SEQUENCE SFLNVRNWMS QLQANAYcEN PDIVLIGNKA DLPDQREVNE RQARELAEKY DATA SEQUENCE GIPYFETSAA TGQNVEKSVE TLLDLIMKRM EKcVE 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.842 175.900 -0.096 0.000 1.272 6 Y CA 0.000 58.075 58.100 -0.042 0.000 1.940 6 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 7 D N 1.448 121.835 120.400 -0.022 0.000 2.262 7 D HA 0.078 4.776 4.640 0.096 0.000 0.212 7 D C -0.462 175.518 176.300 -0.533 0.000 0.964 7 D CA 1.416 55.242 54.000 -0.289 0.000 0.875 7 D CB 0.615 41.238 40.800 -0.295 0.000 0.996 7 D HN 0.398 nan 8.370 nan 0.000 0.497 8 Y N -0.470 119.880 120.300 0.084 0.000 2.544 8 Y HA 0.372 4.982 4.550 0.101 0.000 0.342 8 Y C -0.675 175.269 175.900 0.073 0.000 1.062 8 Y CA -0.911 57.227 58.100 0.062 0.000 1.023 8 Y CB 2.336 40.819 38.460 0.040 0.000 1.308 8 Y HN -0.279 nan 8.280 nan 0.000 0.457 9 L N 4.935 126.288 121.223 0.216 0.000 2.265 9 L HA 0.551 4.949 4.340 0.096 0.000 0.289 9 L C -1.405 175.526 176.870 0.102 0.000 1.033 9 L CA -0.635 54.281 54.840 0.127 0.000 0.814 9 L CB 0.229 42.329 42.059 0.069 0.000 1.203 9 L HN 0.534 nan 8.230 nan 0.000 0.423 10 I N 5.222 125.842 120.570 0.083 0.000 2.339 10 I HA 0.303 4.531 4.170 0.096 0.000 0.290 10 I C 0.002 176.130 176.117 0.019 0.000 0.994 10 I CA -0.492 60.830 61.300 0.036 0.000 1.191 10 I CB 1.551 39.565 38.000 0.024 0.000 1.343 10 I HN 0.589 nan 8.210 nan 0.000 0.458 11 K N 7.287 127.681 120.400 -0.009 0.000 2.227 11 K HA 0.634 5.012 4.320 0.096 0.000 0.280 11 K C -1.348 175.228 176.600 -0.041 0.000 1.041 11 K CA -0.401 55.870 56.287 -0.027 0.000 0.905 11 K CB 0.951 33.423 32.500 -0.047 0.000 1.068 11 K HN 0.544 nan 8.250 nan 0.000 0.470 12 L N 5.739 126.944 121.223 -0.031 0.000 2.362 12 L HA 0.497 4.895 4.340 0.096 0.000 0.271 12 L C -0.710 176.135 176.870 -0.042 0.000 1.002 12 L CA -1.111 53.717 54.840 -0.020 0.000 0.818 12 L CB 1.639 43.697 42.059 -0.003 0.000 1.298 12 L HN 0.549 nan 8.230 nan 0.000 0.420 13 L N 2.263 123.490 121.223 0.008 0.000 2.329 13 L HA 0.669 5.067 4.340 0.096 0.000 0.279 13 L C 0.044 176.913 176.870 -0.001 0.000 1.014 13 L CA -0.652 54.136 54.840 -0.086 0.000 0.814 13 L CB 2.019 43.932 42.059 -0.243 0.000 1.257 13 L HN 0.669 nan 8.230 nan 0.000 0.424 14 A N 5.232 128.052 122.820 0.001 0.000 2.249 14 A HA 0.742 5.120 4.320 0.096 0.000 0.314 14 A C -0.570 176.984 177.584 -0.051 0.000 1.290 14 A CA -0.357 51.654 52.037 -0.044 0.000 0.893 14 A CB 0.333 19.311 19.000 -0.036 0.000 1.165 14 A HN 0.643 nan 8.150 nan 0.000 0.530 15 L N 2.093 123.232 121.223 -0.141 0.000 2.303 15 L HA 0.933 5.331 4.340 0.096 0.000 0.266 15 L C 0.615 177.347 176.870 -0.231 0.000 1.011 15 L CA -0.485 54.220 54.840 -0.225 0.000 0.818 15 L CB 2.268 44.083 42.059 -0.406 0.000 1.326 15 L HN 1.062 nan 8.230 nan 0.000 0.435 16 G N 0.307 108.945 108.800 -0.269 0.000 2.347 16 G HA2 -0.011 4.007 3.960 0.096 0.000 0.477 16 G HA3 -0.011 4.007 3.960 0.096 0.000 0.477 16 G C -1.796 173.016 174.900 -0.147 0.000 1.349 16 G CA -1.009 43.967 45.100 -0.206 0.000 1.000 16 G HN 0.461 nan 8.290 nan 0.000 0.605 17 D N 0.315 120.661 120.400 -0.091 0.000 2.400 17 D HA 0.422 5.119 4.640 0.096 0.000 0.238 17 D C 1.419 177.693 176.300 -0.043 0.000 1.157 17 D CA 0.910 54.875 54.000 -0.058 0.000 0.889 17 D CB 1.024 41.816 40.800 -0.013 0.000 1.199 17 D HN 0.850 nan 8.370 nan 0.000 0.436 18 S N 0.004 115.683 115.700 -0.035 0.000 2.549 18 S HA 0.399 4.926 4.470 0.096 0.000 0.283 18 S C 1.297 175.892 174.600 -0.009 0.000 1.320 18 S CA 0.080 58.265 58.200 -0.025 0.000 1.058 18 S CB 0.998 64.185 63.200 -0.022 0.000 0.882 18 S HN 0.833 nan 8.310 nan 0.000 0.498 19 G N 1.812 110.609 108.800 -0.006 0.000 2.217 19 G HA2 -0.293 3.724 3.960 0.096 0.000 0.246 19 G HA3 -0.293 3.724 3.960 0.096 0.000 0.246 19 G C 0.687 175.592 174.900 0.009 0.000 0.990 19 G CA 0.111 45.214 45.100 0.004 0.000 0.627 19 G HN 1.081 nan 8.290 nan 0.000 0.522 20 V N 0.650 120.567 119.914 0.005 0.000 2.720 20 V HA 0.297 4.475 4.120 0.096 0.000 0.256 20 V C 2.230 178.322 176.094 -0.003 0.000 1.082 20 V CA 2.784 65.087 62.300 0.004 0.000 1.101 20 V CB -0.471 31.352 31.823 -0.001 0.000 0.693 20 V HN 2.201 nan 8.190 nan 0.000 0.479 21 G N -0.463 108.341 108.800 0.007 0.000 2.237 21 G HA2 -0.187 3.830 3.960 0.096 0.000 0.153 21 G HA3 -0.187 3.830 3.960 0.096 0.000 0.153 21 G C 0.513 175.450 174.900 0.063 0.000 1.039 21 G CA 0.320 45.443 45.100 0.037 0.000 0.719 21 G HN 0.417 nan 8.290 nan 0.000 0.491 22 K N -0.393 120.021 120.400 0.023 0.000 2.001 22 K HA -0.044 4.334 4.320 0.096 0.000 0.208 22 K C 2.593 179.260 176.600 0.112 0.000 1.048 22 K CA 1.905 58.204 56.287 0.021 0.000 0.932 22 K CB -0.313 32.172 32.500 -0.024 0.000 0.715 22 K HN 0.311 nan 8.250 nan 0.000 0.437 23 T N 0.886 115.494 114.554 0.090 0.000 2.788 23 T HA -0.121 4.286 4.350 0.096 0.000 0.268 23 T C 1.946 176.739 174.700 0.156 0.000 1.044 23 T CA 1.825 63.993 62.100 0.114 0.000 1.139 23 T CB -0.413 68.498 68.868 0.071 0.000 0.867 23 T HN 0.279 nan 8.240 nan 0.000 0.454 24 T N 1.610 116.247 114.554 0.137 0.000 2.857 24 T HA 0.056 4.464 4.350 0.096 0.000 0.266 24 T C 1.531 176.348 174.700 0.195 0.000 1.048 24 T CA 0.579 62.758 62.100 0.132 0.000 1.139 24 T CB -0.534 68.379 68.868 0.076 0.000 0.874 24 T HN 0.380 nan 8.240 nan 0.000 0.455 25 F N 1.969 121.953 119.950 0.058 0.000 2.091 25 F HA -0.133 4.452 4.527 0.098 0.000 0.299 25 F C 1.883 177.743 175.800 0.100 0.000 1.103 25 F CA 1.340 59.373 58.000 0.054 0.000 1.228 25 F CB -0.361 38.644 39.000 0.009 0.000 0.984 25 F HN 0.041 nan 8.300 nan 0.000 0.477 26 L N -1.235 120.216 121.223 0.381 0.000 2.056 26 L HA -0.231 4.166 4.340 0.096 0.000 0.207 26 L C 2.354 179.333 176.870 0.183 0.000 1.078 26 L CA 1.591 56.612 54.840 0.302 0.000 0.749 26 L CB -1.107 41.115 42.059 0.272 0.000 0.901 26 L HN 0.246 nan 8.230 nan 0.000 0.433 27 Y N 1.137 121.479 120.300 0.069 0.000 2.128 27 Y HA -0.350 4.257 4.550 0.096 0.000 0.284 27 Y C 2.896 178.781 175.900 -0.026 0.000 1.154 27 Y CA 1.828 59.937 58.100 0.015 0.000 1.149 27 Y CB -0.075 38.387 38.460 0.004 0.000 0.976 27 Y HN 0.012 nan 8.280 nan 0.000 0.505 28 R N -0.126 120.464 120.500 0.149 0.000 2.080 28 R HA -0.267 4.131 4.340 0.096 0.000 0.236 28 R C 2.133 178.368 176.300 -0.108 0.000 1.137 28 R CA 2.283 58.392 56.100 0.015 0.000 0.943 28 R CB -1.765 28.503 30.300 -0.052 0.000 0.846 28 R HN 0.551 nan 8.270 nan 0.000 0.431 29 Y N 0.203 120.341 120.300 -0.269 0.000 2.333 29 Y HA -0.106 4.503 4.550 0.099 0.000 0.290 29 Y C 1.581 177.372 175.900 -0.182 0.000 1.144 29 Y CA 2.068 60.017 58.100 -0.252 0.000 1.228 29 Y CB -0.080 38.223 38.460 -0.262 0.000 0.985 29 Y HN 0.156 nan 8.280 nan 0.000 0.542 30 T N -1.363 113.023 114.554 -0.279 0.000 3.156 30 T HA 0.090 4.498 4.350 0.096 0.000 0.236 30 T C -0.515 173.958 174.700 -0.377 0.000 0.978 30 T CA 0.498 62.401 62.100 -0.328 0.000 1.240 30 T CB -0.004 68.786 68.868 -0.131 0.000 0.951 30 T HN 0.138 nan 8.240 nan 0.000 0.420 31 D N 2.074 122.152 120.400 -0.536 0.000 3.278 31 D HA -0.123 4.575 4.640 0.096 0.000 0.233 31 D C -0.624 175.475 176.300 -0.335 0.000 1.149 31 D CA 0.430 54.092 54.000 -0.563 0.000 0.957 31 D CB -1.386 39.176 40.800 -0.397 0.000 0.913 31 D HN 0.386 nan 8.370 nan 0.000 0.409 32 N N 1.129 119.654 118.700 -0.293 0.000 2.626 32 N HA 0.107 4.905 4.740 0.096 0.000 0.249 32 N C 1.058 176.475 175.510 -0.154 0.000 1.021 32 N CA -0.785 52.173 53.050 -0.154 0.000 0.886 32 N CB 0.969 39.414 38.487 -0.071 0.000 1.149 32 N HN 0.081 nan 8.380 nan 0.000 0.517 33 K N 1.445 121.717 120.400 -0.214 0.000 2.127 33 K HA -0.164 4.214 4.320 0.096 0.000 0.212 33 K C -0.437 175.792 176.600 -0.619 0.000 1.050 33 K CA 1.603 57.641 56.287 -0.415 0.000 0.929 33 K CB 0.063 32.257 32.500 -0.509 0.000 0.715 33 K HN 0.348 nan 8.250 nan 0.000 0.457 34 F N -0.246 119.708 119.950 0.006 0.000 2.563 34 F HA 0.284 4.868 4.527 0.096 0.000 0.316 34 F C -0.197 175.602 175.800 -0.001 0.000 1.076 34 F CA -1.222 56.781 58.000 0.005 0.000 0.921 34 F CB 1.610 40.606 39.000 -0.006 0.000 1.209 34 F HN 0.091 nan 8.300 nan 0.000 0.462 35 N N 0.863 119.686 118.700 0.205 0.000 2.284 35 N HA 0.764 5.562 4.740 0.096 0.000 0.289 35 N C -3.295 172.248 175.510 0.055 0.000 1.179 35 N CA -1.822 51.294 53.050 0.110 0.000 0.774 35 N CB 2.526 41.069 38.487 0.093 0.000 1.548 35 N HN 0.195 nan 8.380 nan 0.000 0.473 36 P HA 0.376 nan 4.420 nan 0.000 0.288 36 P C -1.509 175.671 177.300 -0.200 0.000 1.267 36 P CA -0.424 62.585 63.100 -0.153 0.000 0.815 36 P CB 1.118 32.694 31.700 -0.206 0.000 0.989 37 K N 1.799 122.015 120.400 -0.306 0.000 2.324 37 K HA 0.577 4.955 4.320 0.096 0.000 0.253 37 K C -0.974 175.394 176.600 -0.387 0.000 0.932 37 K CA -0.222 55.944 56.287 -0.202 0.000 0.799 37 K CB 1.317 33.780 32.500 -0.061 0.000 1.154 37 K HN 0.265 nan 8.250 nan 0.000 0.425 38 F N 3.846 123.815 119.950 0.032 0.000 2.402 38 F HA 0.493 5.078 4.527 0.097 0.000 0.355 38 F C 0.178 175.993 175.800 0.026 0.000 1.123 38 F CA -0.969 57.047 58.000 0.027 0.000 1.021 38 F CB 0.660 39.677 39.000 0.029 0.000 1.160 38 F HN 0.364 nan 8.300 nan 0.000 0.451 39 I N -0.555 120.109 120.570 0.157 0.000 2.957 39 I HA 0.935 5.163 4.170 0.096 0.000 0.310 39 I C -0.505 175.676 176.117 0.107 0.000 1.063 39 I CA -0.627 60.740 61.300 0.111 0.000 1.033 39 I CB 2.545 40.583 38.000 0.064 0.000 1.230 39 I HN 0.461 nan 8.210 nan 0.000 0.447 40 T N 0.677 115.292 114.554 0.102 0.000 2.792 40 T HA 0.484 4.892 4.350 0.096 0.000 0.303 40 T C -1.148 173.604 174.700 0.087 0.000 1.310 40 T CA -0.341 61.817 62.100 0.095 0.000 1.007 40 T CB 1.963 70.899 68.868 0.113 0.000 1.335 40 T HN 0.811 nan 8.240 nan 0.000 0.504 41 T N 2.298 116.894 114.554 0.071 0.000 2.771 41 T HA 0.630 5.038 4.350 0.096 0.000 0.281 41 T C -0.098 174.633 174.700 0.052 0.000 0.982 41 T CA -0.565 61.567 62.100 0.053 0.000 0.978 41 T CB 0.783 69.673 68.868 0.037 0.000 0.930 41 T HN 0.727 nan 8.240 nan 0.000 0.447 42 V N 0.691 120.626 119.914 0.035 0.000 2.715 42 V HA 1.085 5.263 4.120 0.096 0.000 0.310 42 V C 0.115 176.208 176.094 -0.002 0.000 1.054 42 V CA -0.737 61.566 62.300 0.006 0.000 0.928 42 V CB 1.624 33.413 31.823 -0.056 0.000 1.007 42 V HN 1.035 nan 8.190 nan 0.000 0.437 43 G N 2.484 111.286 108.800 0.003 0.000 2.692 43 G HA2 0.739 4.757 3.960 0.096 0.000 0.291 43 G HA3 0.739 4.757 3.960 0.096 0.000 0.291 43 G C -1.168 173.759 174.900 0.044 0.000 1.423 43 G CA -0.494 44.618 45.100 0.021 0.000 0.843 43 G HN 1.407 nan 8.290 nan 0.000 0.486 44 I N -1.678 118.945 120.570 0.088 0.000 2.982 44 I HA 1.008 5.236 4.170 0.096 0.000 0.312 44 I C -0.885 175.312 176.117 0.133 0.000 1.041 44 I CA -1.108 60.289 61.300 0.162 0.000 1.053 44 I CB 2.615 40.784 38.000 0.282 0.000 1.248 44 I HN 0.692 nan 8.210 nan 0.000 0.471 45 D N 1.007 121.490 120.400 0.139 0.000 2.710 45 D HA 0.593 5.291 4.640 0.096 0.000 0.276 45 D C -1.117 175.091 176.300 -0.153 0.000 1.267 45 D CA -0.625 53.340 54.000 -0.058 0.000 0.772 45 D CB 1.328 42.056 40.800 -0.119 0.000 1.299 45 D HN 0.708 nan 8.370 nan 0.000 0.421 46 F N -2.293 117.334 119.950 -0.537 0.000 2.626 46 F HA 0.817 5.402 4.527 0.096 0.000 0.311 46 F C -0.983 174.582 175.800 -0.391 0.000 1.088 46 F CA -1.155 56.428 58.000 -0.695 0.000 0.949 46 F CB 1.729 39.773 39.000 -1.593 0.000 1.322 46 F HN 0.309 nan 8.300 nan 0.000 0.461 47 R N 1.018 121.447 120.500 -0.118 0.000 2.803 47 R HA 0.544 4.942 4.340 0.096 0.000 0.276 47 R C -1.281 175.045 176.300 0.044 0.000 0.978 47 R CA -1.057 54.986 56.100 -0.095 0.000 0.939 47 R CB 2.536 32.792 30.300 -0.073 0.000 1.179 47 R HN 0.727 nan 8.270 nan 0.000 0.472 48 E N 1.420 121.630 120.200 0.018 0.000 2.212 48 E HA 0.332 4.740 4.350 0.096 0.000 0.268 48 E C -1.106 175.462 176.600 -0.053 0.000 0.902 48 E CA -0.825 55.585 56.400 0.016 0.000 0.779 48 E CB 2.621 32.340 29.700 0.030 0.000 1.172 48 E HN 0.235 nan 8.360 nan 0.000 0.409 49 K N 1.948 122.305 120.400 -0.072 0.000 2.464 49 K HA 0.375 4.753 4.320 0.096 0.000 0.253 49 K C -0.980 175.536 176.600 -0.140 0.000 0.933 49 K CA -0.698 55.536 56.287 -0.088 0.000 0.801 49 K CB 1.585 34.065 32.500 -0.033 0.000 1.271 49 K HN 0.328 nan 8.250 nan 0.000 0.430 50 R N 2.079 122.491 120.500 -0.147 0.000 2.308 50 R HA 0.430 4.827 4.340 0.096 0.000 0.305 50 R C -0.884 175.417 176.300 0.002 0.000 1.053 50 R CA -0.569 55.469 56.100 -0.103 0.000 0.957 50 R CB 1.327 31.581 30.300 -0.077 0.000 1.022 50 R HN 0.277 nan 8.270 nan 0.000 0.461 51 V N 3.112 123.060 119.914 0.057 0.000 3.007 51 V HA 0.325 4.502 4.120 0.096 0.000 0.311 51 V C -0.601 175.571 176.094 0.130 0.000 1.120 51 V CA -0.910 61.440 62.300 0.083 0.000 0.980 51 V CB 2.583 34.455 31.823 0.081 0.000 1.033 51 V HN 0.396 nan 8.190 nan 0.000 0.429 52 V N 3.027 123.022 119.914 0.135 0.000 2.370 52 V HA 0.369 4.547 4.120 0.096 0.000 0.283 52 V C -1.092 175.093 176.094 0.151 0.000 1.023 52 V CA -0.532 61.877 62.300 0.180 0.000 0.857 52 V CB 1.414 33.350 31.823 0.189 0.000 0.985 52 V HN 0.797 nan 8.190 nan 0.000 0.443 53 Y N 4.935 125.222 120.300 -0.020 0.000 2.491 53 Y HA 0.373 4.981 4.550 0.096 0.000 0.334 53 Y C 0.596 176.258 175.900 -0.397 0.000 0.969 53 Y CA -0.693 57.322 58.100 -0.142 0.000 1.241 53 Y CB 0.422 38.812 38.460 -0.116 0.000 1.105 53 Y HN 0.682 nan 8.280 nan 0.000 0.503 66 F N -0.121 119.899 119.950 0.117 0.000 1.747 66 F HA 0.330 4.915 4.527 0.096 0.000 0.270 66 F C 0.468 176.339 175.800 0.119 0.000 1.166 66 F CA 0.644 58.717 58.000 0.121 0.000 1.295 66 F CB 0.281 39.323 39.000 0.070 0.000 1.789 66 F HN 0.180 nan 8.300 nan 0.000 0.368 67 K N 2.353 122.952 120.400 0.331 0.000 2.267 67 K HA 0.593 4.971 4.320 0.096 0.000 0.282 67 K C -1.450 175.265 176.600 0.190 0.000 1.078 67 K CA -0.061 56.366 56.287 0.233 0.000 0.903 67 K CB 0.888 33.489 32.500 0.169 0.000 1.111 67 K HN -0.036 nan 8.250 nan 0.000 0.475 68 V N 4.421 124.454 119.914 0.199 0.000 2.495 68 V HA 0.190 4.367 4.120 0.096 0.000 0.298 68 V C -0.814 175.426 176.094 0.243 0.000 1.031 68 V CA -0.980 61.423 62.300 0.173 0.000 0.871 68 V CB 1.352 33.240 31.823 0.108 0.000 0.988 68 V HN 0.704 nan 8.190 nan 0.000 0.432 69 H N 4.522 123.620 119.070 0.046 0.000 2.690 69 H HA 0.495 5.109 4.556 0.096 0.000 0.289 69 H C -0.168 175.187 175.328 0.044 0.000 1.089 69 H CA -0.218 55.857 56.048 0.046 0.000 1.299 69 H CB 0.689 30.477 29.762 0.044 0.000 1.405 69 H HN 0.488 nan 8.280 nan 0.000 0.463 70 L N 2.993 124.264 121.223 0.079 0.000 2.397 70 L HA 0.234 4.631 4.340 0.096 0.000 0.271 70 L C 0.418 177.338 176.870 0.083 0.000 1.148 70 L CA 0.042 54.924 54.840 0.071 0.000 0.825 70 L CB 0.739 42.826 42.059 0.046 0.000 1.117 70 L HN 0.517 nan 8.230 nan 0.000 0.456 71 Q N 3.991 123.863 119.800 0.120 0.000 2.490 71 Q HA 0.396 4.794 4.340 0.096 0.000 0.255 71 Q C -1.736 174.407 176.000 0.239 0.000 0.997 71 Q CA -0.737 55.156 55.803 0.149 0.000 0.709 71 Q CB 1.241 30.065 28.738 0.144 0.000 1.255 71 Q HN 0.458 nan 8.270 nan 0.000 0.486 72 L N 3.109 124.432 121.223 0.167 0.000 2.272 72 L HA 0.553 4.951 4.340 0.096 0.000 0.289 72 L C -0.855 176.135 176.870 0.199 0.000 1.032 72 L CA -0.182 54.783 54.840 0.208 0.000 0.810 72 L CB 0.493 42.620 42.059 0.114 0.000 1.205 72 L HN 0.424 nan 8.230 nan 0.000 0.422 73 W N 1.644 122.999 121.300 0.090 0.000 2.570 73 W HA 0.625 5.343 4.660 0.097 0.000 0.337 73 W C 0.003 176.561 176.519 0.064 0.000 1.067 73 W CA -0.255 57.156 57.345 0.110 0.000 1.229 73 W CB 1.307 30.814 29.460 0.078 0.000 1.355 73 W HN 0.364 nan 8.180 nan 0.000 0.555 74 D N -0.398 120.167 120.400 0.276 0.000 2.559 74 D HA 0.536 5.234 4.640 0.096 0.000 0.250 74 D C -0.932 175.452 176.300 0.140 0.000 1.135 74 D CA -0.437 53.654 54.000 0.153 0.000 0.955 74 D CB 1.998 42.845 40.800 0.079 0.000 1.442 74 D HN 0.263 nan 8.370 nan 0.000 0.471 75 T N -1.439 113.168 114.554 0.088 0.000 2.912 75 T HA 0.877 5.284 4.350 0.096 0.000 0.288 75 T C -0.696 174.029 174.700 0.043 0.000 1.030 75 T CA -0.857 61.282 62.100 0.064 0.000 1.020 75 T CB 1.670 70.563 68.868 0.043 0.000 1.056 75 T HN 0.459 nan 8.240 nan 0.000 0.480 76 A N 0.271 123.111 122.820 0.032 0.000 2.374 76 A HA 0.829 5.207 4.320 0.096 0.000 0.305 76 A C 0.924 178.525 177.584 0.028 0.000 1.053 76 A CA -0.281 51.773 52.037 0.027 0.000 0.726 76 A CB 0.606 19.617 19.000 0.019 0.000 1.229 76 A HN 2.332 nan 8.150 nan 0.000 0.431 77 G N 0.989 109.814 108.800 0.040 0.000 2.143 77 G HA2 -0.215 3.803 3.960 0.096 0.000 0.249 77 G HA3 -0.215 3.803 3.960 0.096 0.000 0.249 77 G C 0.729 175.684 174.900 0.092 0.000 0.981 77 G CA 0.435 45.571 45.100 0.060 0.000 0.665 77 G HN 0.849 nan 8.290 nan 0.000 0.528 78 L N -0.240 121.032 121.223 0.081 0.000 2.201 78 L HA 0.033 4.430 4.340 0.096 0.000 0.212 78 L C 2.550 179.536 176.870 0.194 0.000 1.105 78 L CA 1.706 56.622 54.840 0.128 0.000 0.775 78 L CB -0.285 41.818 42.059 0.073 0.000 0.913 78 L HN 0.505 nan 8.230 nan 0.000 0.440 79 E N 0.694 120.970 120.200 0.127 0.000 2.051 79 E HA -0.236 4.172 4.350 0.096 0.000 0.192 79 E C 2.344 179.010 176.600 0.110 0.000 0.991 79 E CA 1.212 57.676 56.400 0.107 0.000 0.799 79 E CB 0.126 29.870 29.700 0.072 0.000 0.748 79 E HN 0.389 nan 8.360 nan 0.000 0.449 80 R N -0.395 120.173 120.500 0.114 0.000 2.081 80 R HA -0.160 4.238 4.340 0.096 0.000 0.235 80 R C 2.363 178.739 176.300 0.127 0.000 1.131 80 R CA 1.558 57.720 56.100 0.104 0.000 0.960 80 R CB -0.540 29.821 30.300 0.101 0.000 0.856 80 R HN 0.254 nan 8.270 nan 0.000 0.436 81 F N 1.789 121.760 119.950 0.036 0.000 2.095 81 F HA -0.203 4.382 4.527 0.097 0.000 0.298 81 F C 2.307 178.133 175.800 0.044 0.000 1.104 81 F CA 1.506 59.527 58.000 0.035 0.000 1.232 81 F CB -0.071 38.947 39.000 0.029 0.000 0.987 81 F HN -0.190 nan 8.300 nan 0.000 0.475 82 R N 0.109 120.650 120.500 0.069 0.000 2.083 82 R HA -0.180 4.217 4.340 0.096 0.000 0.237 82 R C 2.609 178.860 176.300 -0.083 0.000 1.137 82 R CA 1.839 57.919 56.100 -0.034 0.000 0.951 82 R CB -0.691 29.666 30.300 0.094 0.000 0.851 82 R HN 0.492 nan 8.270 nan 0.000 0.434 83 S N 0.140 115.822 115.700 -0.029 0.000 2.481 83 S HA -0.072 4.456 4.470 0.096 0.000 0.231 83 S C 1.855 176.425 174.600 -0.051 0.000 0.996 83 S CA 0.568 58.755 58.200 -0.022 0.000 0.942 83 S CB -0.035 63.167 63.200 0.003 0.000 0.768 83 S HN 0.129 nan 8.310 nan 0.000 0.520 84 L N 2.018 123.180 121.223 -0.101 0.000 2.072 84 L HA 0.090 4.488 4.340 0.096 0.000 0.205 84 L C 2.693 179.494 176.870 -0.116 0.000 1.079 84 L CA 1.895 56.667 54.840 -0.113 0.000 0.752 84 L CB -1.358 40.624 42.059 -0.128 0.000 0.906 84 L HN 0.292 nan 8.230 nan 0.000 0.436 85 T N -1.339 113.077 114.554 -0.231 0.000 2.833 85 T HA -0.162 4.246 4.350 0.096 0.000 0.269 85 T C 1.678 176.488 174.700 0.183 0.000 1.054 85 T CA 1.824 63.882 62.100 -0.071 0.000 1.135 85 T CB -0.257 68.478 68.868 -0.221 0.000 0.869 85 T HN 0.396 nan 8.240 nan 0.000 0.466 86 T N 1.704 116.305 114.554 0.078 0.000 2.857 86 T HA 0.083 4.491 4.350 0.096 0.000 0.266 86 T C 2.396 177.152 174.700 0.093 0.000 1.048 86 T CA 0.960 63.123 62.100 0.106 0.000 1.139 86 T CB -0.384 68.510 68.868 0.042 0.000 0.874 86 T HN 0.412 nan 8.240 nan 0.000 0.455 87 A N 0.926 123.766 122.820 0.034 0.000 1.969 87 A HA 0.039 4.417 4.320 0.096 0.000 0.218 87 A C 1.962 179.548 177.584 0.003 0.000 1.169 87 A CA 0.983 53.007 52.037 -0.021 0.000 0.635 87 A CB -0.861 18.079 19.000 -0.100 0.000 0.810 87 A HN 0.459 nan 8.150 nan 0.000 0.445 88 F N -0.629 119.251 119.950 -0.116 0.000 2.102 88 F HA -0.082 4.503 4.527 0.097 0.000 0.298 88 F C 1.734 177.393 175.800 -0.235 0.000 1.105 88 F CA 1.563 59.435 58.000 -0.214 0.000 1.239 88 F CB -0.282 38.524 39.000 -0.323 0.000 0.991 88 F HN 0.214 nan 8.300 nan 0.000 0.474 89 F N -0.131 119.801 119.950 -0.029 0.000 2.569 89 F HA 0.162 4.746 4.527 0.095 0.000 0.295 89 F C 1.344 177.123 175.800 -0.035 0.000 1.115 89 F CA 0.145 58.109 58.000 -0.059 0.000 1.450 89 F CB -0.346 38.700 39.000 0.075 0.000 1.107 89 F HN -0.369 nan 8.300 nan 0.000 0.563 90 R N 1.683 122.253 120.500 0.117 0.000 2.538 90 R HA -0.108 4.289 4.340 0.096 0.000 0.282 90 R C 0.015 176.325 176.300 0.017 0.000 1.009 90 R CA 0.620 56.757 56.100 0.062 0.000 1.063 90 R CB -0.034 30.280 30.300 0.023 0.000 0.945 90 R HN 0.262 nan 8.270 nan 0.000 0.414 91 D N 0.453 120.865 120.400 0.021 0.000 2.983 91 D HA -0.211 4.487 4.640 0.096 0.000 0.225 91 D C -0.730 175.557 176.300 -0.021 0.000 1.174 91 D CA 1.508 55.506 54.000 -0.004 0.000 0.831 91 D CB -1.083 39.709 40.800 -0.013 0.000 1.104 91 D HN 0.658 nan 8.370 nan 0.000 0.421 92 A N 0.020 122.839 122.820 -0.001 0.000 2.404 92 A HA 0.464 4.842 4.320 0.096 0.000 0.273 92 A C 1.424 178.946 177.584 -0.103 0.000 1.144 92 A CA -0.134 51.889 52.037 -0.023 0.000 0.806 92 A CB 0.347 19.402 19.000 0.091 0.000 1.080 92 A HN 0.195 nan 8.150 nan 0.000 0.509 93 M N 2.478 121.999 119.600 -0.132 0.000 2.516 93 M HA 0.184 4.722 4.480 0.096 0.000 0.259 93 M C 0.994 177.135 176.300 -0.265 0.000 1.146 93 M CA 0.871 56.064 55.300 -0.179 0.000 1.122 93 M CB 0.430 32.956 32.600 -0.122 0.000 1.341 93 M HN 0.723 nan 8.290 nan 0.000 0.478 94 G N 0.094 108.741 108.800 -0.255 0.000 2.719 94 G HA2 0.642 4.660 3.960 0.096 0.000 0.298 94 G HA3 0.642 4.660 3.960 0.096 0.000 0.298 94 G C -1.655 173.191 174.900 -0.090 0.000 1.411 94 G CA -0.542 44.410 45.100 -0.247 0.000 0.991 94 G HN 0.131 nan 8.290 nan 0.000 0.509 95 F N 1.088 121.032 119.950 -0.011 0.000 2.426 95 F HA 0.392 4.978 4.527 0.098 0.000 0.348 95 F C 0.359 176.137 175.800 -0.037 0.000 1.124 95 F CA -0.947 57.045 58.000 -0.014 0.000 1.008 95 F CB 2.335 41.369 39.000 0.056 0.000 1.139 95 F HN -0.013 nan 8.300 nan 0.000 0.452 96 L N 5.474 126.762 121.223 0.108 0.000 2.375 96 L HA 0.191 4.589 4.340 0.096 0.000 0.276 96 L C -0.485 176.347 176.870 -0.063 0.000 1.162 96 L CA -0.512 54.301 54.840 -0.045 0.000 0.991 96 L CB 0.190 42.125 42.059 -0.206 0.000 1.315 96 L HN 0.443 nan 8.230 nan 0.000 0.431 97 L N 6.082 127.319 121.223 0.023 0.000 2.315 97 L HA 0.413 4.810 4.340 0.096 0.000 0.283 97 L C 0.063 176.951 176.870 0.030 0.000 1.089 97 L CA 0.339 55.184 54.840 0.008 0.000 0.833 97 L CB 0.540 42.651 42.059 0.087 0.000 1.170 97 L HN 0.492 nan 8.230 nan 0.000 0.442 98 M N 4.548 124.136 119.600 -0.021 0.000 2.518 98 M HA 0.672 5.210 4.480 0.096 0.000 0.300 98 M C -1.306 175.064 176.300 0.117 0.000 1.175 98 M CA -0.749 54.554 55.300 0.005 0.000 0.890 98 M CB 2.190 34.678 32.600 -0.186 0.000 1.710 98 M HN 0.432 nan 8.290 nan 0.000 0.453 99 F N -1.245 118.724 119.950 0.032 0.000 2.620 99 F HA 0.734 5.318 4.527 0.095 0.000 0.320 99 F C -0.925 174.930 175.800 0.092 0.000 1.069 99 F CA -1.014 57.028 58.000 0.070 0.000 0.953 99 F CB 1.020 40.115 39.000 0.159 0.000 1.322 99 F HN 0.582 nan 8.300 nan 0.000 0.479 100 D N 1.788 122.271 120.400 0.137 0.000 2.277 100 D HA 0.197 4.895 4.640 0.096 0.000 0.249 100 D C 0.742 177.113 176.300 0.119 0.000 1.134 100 D CA -0.010 54.015 54.000 0.042 0.000 0.863 100 D CB 1.543 42.395 40.800 0.087 0.000 1.143 100 D HN 0.773 nan 8.370 nan 0.000 0.458 101 L N 2.787 123.999 121.223 -0.017 0.000 2.456 101 L HA -0.099 4.299 4.340 0.096 0.000 0.224 101 L C 1.789 178.726 176.870 0.111 0.000 1.148 101 L CA 1.014 55.906 54.840 0.087 0.000 0.825 101 L CB -0.115 41.956 42.059 0.019 0.000 0.937 101 L HN 0.497 nan 8.230 nan 0.000 0.450 102 T N -5.274 109.332 114.554 0.087 0.000 3.214 102 T HA 0.142 4.550 4.350 0.096 0.000 0.264 102 T C 0.400 175.151 174.700 0.085 0.000 1.012 102 T CA -0.252 61.890 62.100 0.070 0.000 0.901 102 T CB 0.278 69.173 68.868 0.045 0.000 1.070 102 T HN 0.040 nan 8.240 nan 0.000 0.561 103 S N 0.672 116.451 115.700 0.132 0.000 2.423 103 S HA 0.279 4.807 4.470 0.096 0.000 0.213 103 S C 0.599 175.311 174.600 0.186 0.000 1.131 103 S CA -0.541 57.740 58.200 0.136 0.000 1.155 103 S CB 1.437 64.714 63.200 0.128 0.000 1.202 103 S HN 0.276 nan 8.310 nan 0.000 0.441 104 Q N 2.749 122.627 119.800 0.130 0.000 2.152 104 Q HA -0.168 4.230 4.340 0.096 0.000 0.206 104 Q C 1.834 177.937 176.000 0.171 0.000 0.985 104 Q CA 2.527 58.407 55.803 0.128 0.000 0.863 104 Q CB -0.193 28.582 28.738 0.062 0.000 0.904 104 Q HN 0.796 nan 8.270 nan 0.000 0.422 105 Q N -0.333 119.542 119.800 0.125 0.000 2.061 105 Q HA -0.164 4.234 4.340 0.096 0.000 0.204 105 Q C 2.033 178.100 176.000 0.111 0.000 0.984 105 Q CA 2.421 58.284 55.803 0.101 0.000 0.846 105 Q CB -0.565 28.215 28.738 0.070 0.000 0.902 105 Q HN 0.554 nan 8.270 nan 0.000 0.421 106 S N -0.864 114.923 115.700 0.145 0.000 2.382 106 S HA -0.177 4.350 4.470 0.096 0.000 0.228 106 S C 1.899 176.604 174.600 0.174 0.000 1.027 106 S CA 1.062 59.354 58.200 0.153 0.000 0.991 106 S CB -0.876 62.438 63.200 0.189 0.000 0.823 106 S HN 0.505 nan 8.310 nan 0.000 0.469 107 F N 2.387 122.369 119.950 0.053 0.000 2.102 107 F HA 0.074 4.660 4.527 0.099 0.000 0.298 107 F C 2.019 177.722 175.800 -0.163 0.000 1.105 107 F CA 1.338 59.201 58.000 -0.230 0.000 1.239 107 F CB -0.361 38.398 39.000 -0.401 0.000 0.991 107 F HN 0.143 nan 8.300 nan 0.000 0.474 108 L N 0.303 121.571 121.223 0.074 0.000 2.012 108 L HA -0.291 4.106 4.340 0.096 0.000 0.210 108 L C 2.046 178.869 176.870 -0.077 0.000 1.073 108 L CA 2.147 56.986 54.840 -0.001 0.000 0.748 108 L CB -1.100 41.011 42.059 0.086 0.000 0.891 108 L HN 0.216 nan 8.230 nan 0.000 0.431 109 N N -0.782 117.901 118.700 -0.027 0.000 2.192 109 N HA -0.180 4.618 4.740 0.096 0.000 0.188 109 N C 1.691 177.183 175.510 -0.030 0.000 1.013 109 N CA 1.015 54.059 53.050 -0.011 0.000 0.863 109 N CB -0.043 38.445 38.487 0.000 0.000 0.990 109 N HN 0.082 nan 8.380 nan 0.000 0.430 110 V N 0.644 120.478 119.914 -0.133 0.000 2.591 110 V HA -0.084 4.094 4.120 0.096 0.000 0.249 110 V C 2.283 178.255 176.094 -0.203 0.000 1.053 110 V CA 1.071 63.277 62.300 -0.157 0.000 1.068 110 V CB -0.382 31.311 31.823 -0.216 0.000 0.689 110 V HN 0.289 nan 8.190 nan 0.000 0.462 111 R N 0.814 121.093 120.500 -0.368 0.000 2.066 111 R HA -0.123 4.275 4.340 0.096 0.000 0.232 111 R C 1.987 178.236 176.300 -0.085 0.000 1.131 111 R CA 1.703 57.628 56.100 -0.292 0.000 0.955 111 R CB -0.194 29.905 30.300 -0.335 0.000 0.851 111 R HN 0.496 nan 8.270 nan 0.000 0.432 112 N N -0.359 118.322 118.700 -0.032 0.000 2.512 112 N HA -0.168 4.630 4.740 0.096 0.000 0.183 112 N C 1.115 176.662 175.510 0.062 0.000 1.073 112 N CA 0.784 53.846 53.050 0.020 0.000 0.911 112 N CB -0.237 38.266 38.487 0.028 0.000 0.964 112 N HN 0.386 nan 8.380 nan 0.000 0.447 113 W N 1.304 122.542 121.300 -0.103 0.000 2.481 113 W HA 0.183 4.906 4.660 0.104 0.000 0.293 113 W C 2.033 178.492 176.519 -0.100 0.000 1.201 113 W CA 0.560 57.851 57.345 -0.090 0.000 1.328 113 W CB -0.066 29.336 29.460 -0.096 0.000 1.112 113 W HN -0.108 nan 8.180 nan 0.000 0.546 114 M N 0.304 119.881 119.600 -0.038 0.000 2.319 114 M HA -0.144 4.394 4.480 0.096 0.000 0.265 114 M C 2.178 178.381 176.300 -0.162 0.000 1.068 114 M CA 1.864 56.998 55.300 -0.277 0.000 1.118 114 M CB -0.496 31.758 32.600 -0.578 0.000 1.395 114 M HN 0.076 nan 8.290 nan 0.000 0.435 115 S N -0.463 115.227 115.700 -0.016 0.000 2.446 115 S HA -0.071 4.457 4.470 0.096 0.000 0.225 115 S C 1.610 176.177 174.600 -0.054 0.000 1.016 115 S CA 0.405 58.646 58.200 0.067 0.000 0.943 115 S CB -0.385 62.865 63.200 0.083 0.000 0.786 115 S HN 0.503 nan 8.310 nan 0.000 0.508 116 Q N 0.494 120.201 119.800 -0.155 0.000 2.500 116 Q HA 0.221 4.618 4.340 0.096 0.000 0.213 116 Q C -0.156 175.682 176.000 -0.269 0.000 0.974 116 Q CA 0.305 55.985 55.803 -0.206 0.000 0.918 116 Q CB -0.292 28.295 28.738 -0.250 0.000 0.980 116 Q HN 0.573 nan 8.270 nan 0.000 0.505 117 L N 1.128 122.176 121.223 -0.292 0.000 2.326 117 L HA 0.180 4.578 4.340 0.096 0.000 0.278 117 L C -0.109 176.687 176.870 -0.123 0.000 1.092 117 L CA -0.105 54.569 54.840 -0.278 0.000 0.810 117 L CB 1.085 42.951 42.059 -0.323 0.000 1.153 117 L HN 0.010 nan 8.230 nan 0.000 0.439 118 Q N 2.370 122.105 119.800 -0.108 0.000 2.348 118 Q HA 0.502 4.900 4.340 0.096 0.000 0.265 118 Q C -0.396 175.581 176.000 -0.038 0.000 0.998 118 Q CA -0.644 55.124 55.803 -0.058 0.000 0.831 118 Q CB 2.140 30.844 28.738 -0.057 0.000 1.251 118 Q HN 0.747 nan 8.270 nan 0.000 0.456 119 A N 3.632 126.444 122.820 -0.014 0.000 2.511 119 A HA 0.147 4.525 4.320 0.096 0.000 0.242 119 A C -0.031 177.551 177.584 -0.004 0.000 1.069 119 A CA -0.226 51.810 52.037 -0.001 0.000 0.763 119 A CB 0.209 19.219 19.000 0.017 0.000 1.001 119 A HN 0.733 nan 8.150 nan 0.000 0.498 120 N N 0.628 119.325 118.700 -0.005 0.000 2.531 120 N HA 0.498 5.295 4.740 0.096 0.000 0.301 120 N C 0.371 175.892 175.510 0.019 0.000 1.310 120 N CA 0.146 53.196 53.050 0.000 0.000 0.949 120 N CB 0.021 38.502 38.487 -0.009 0.000 1.111 120 N HN 0.799 nan 8.380 nan 0.000 0.565 121 A N -0.023 122.813 122.820 0.026 0.000 2.540 121 A HA -0.042 4.336 4.320 0.096 0.000 0.239 121 A C 1.041 178.678 177.584 0.088 0.000 1.061 121 A CA -0.088 51.985 52.037 0.060 0.000 0.758 121 A CB -0.739 18.292 19.000 0.052 0.000 0.991 121 A HN 0.769 nan 8.150 nan 0.000 0.502 122 Y N 1.660 121.953 120.300 -0.012 0.000 2.215 122 Y HA -0.346 4.203 4.550 -0.002 0.000 0.282 122 Y C 2.144 178.034 175.900 -0.017 0.000 1.207 122 Y CA 2.596 60.689 58.100 -0.012 0.000 1.196 122 Y CB -0.230 38.224 38.460 -0.009 0.000 0.969 122 Y HN 0.613 nan 8.280 nan 0.000 0.528 123 c N 0.288 118.968 118.600 0.133 0.000 2.563 123 c HA 0.079 4.707 4.570 0.096 0.000 0.268 123 c C 2.196 176.264 174.090 -0.037 0.000 1.365 123 c CA 0.646 57.007 56.329 0.054 0.000 1.754 123 c CB -0.934 41.660 42.510 0.141 0.000 1.932 123 c HN 0.623 nan 8.230 nan 0.000 0.536 124 E N 0.328 120.508 120.200 -0.033 0.000 2.526 124 E HA 0.121 4.529 4.350 0.096 0.000 0.208 124 E C -0.346 176.213 176.600 -0.069 0.000 0.997 124 E CA -0.111 56.264 56.400 -0.043 0.000 0.961 124 E CB 0.075 29.766 29.700 -0.015 0.000 1.030 124 E HN 0.607 nan 8.360 nan 0.000 0.483 125 N N 3.012 121.655 118.700 -0.096 0.000 2.520 125 N HA 0.120 4.918 4.740 0.096 0.000 0.273 125 N C -2.291 173.118 175.510 -0.168 0.000 1.155 125 N CA -0.802 52.182 53.050 -0.111 0.000 0.967 125 N CB 0.821 39.247 38.487 -0.102 0.000 1.092 125 N HN 0.035 nan 8.380 nan 0.000 0.457 126 P HA 0.164 nan 4.420 nan 0.000 0.274 126 P C -0.585 176.525 177.300 -0.318 0.000 1.231 126 P CA -0.205 62.690 63.100 -0.342 0.000 0.790 126 P CB 1.087 32.415 31.700 -0.619 0.000 0.951 127 D N 1.368 121.593 120.400 -0.293 0.000 2.313 127 D HA 0.420 5.118 4.640 0.096 0.000 0.247 127 D C 0.250 176.463 176.300 -0.145 0.000 1.094 127 D CA 0.195 54.086 54.000 -0.181 0.000 0.925 127 D CB 0.990 41.709 40.800 -0.135 0.000 1.188 127 D HN 0.268 nan 8.370 nan 0.000 0.430 128 I N 0.382 120.940 120.570 -0.020 0.000 2.686 128 I HA 0.315 4.543 4.170 0.096 0.000 0.295 128 I C -0.758 175.424 176.117 0.108 0.000 1.114 128 I CA -0.988 60.359 61.300 0.078 0.000 1.038 128 I CB 2.491 40.580 38.000 0.148 0.000 1.238 128 I HN -0.105 nan 8.210 nan 0.000 0.420 129 V N 5.521 125.515 119.914 0.134 0.000 2.482 129 V HA 0.323 4.501 4.120 0.096 0.000 0.295 129 V C -0.405 175.806 176.094 0.195 0.000 1.026 129 V CA -0.618 61.790 62.300 0.181 0.000 0.856 129 V CB 1.975 33.909 31.823 0.186 0.000 1.001 129 V HN 0.441 nan 8.190 nan 0.000 0.424 130 L N 6.595 127.974 121.223 0.261 0.000 2.416 130 L HA 0.485 4.883 4.340 0.096 0.000 0.272 130 L C -0.493 176.587 176.870 0.350 0.000 1.161 130 L CA 0.628 55.669 54.840 0.335 0.000 0.845 130 L CB 0.509 42.827 42.059 0.432 0.000 1.119 130 L HN 0.418 nan 8.230 nan 0.000 0.464 131 I N 4.789 125.523 120.570 0.274 0.000 2.468 131 I HA 0.326 4.554 4.170 0.096 0.000 0.285 131 I C 0.365 176.346 176.117 -0.226 0.000 1.039 131 I CA -0.415 60.902 61.300 0.030 0.000 1.074 131 I CB 1.247 39.162 38.000 -0.141 0.000 1.228 131 I HN 0.686 nan 8.210 nan 0.000 0.436 132 G N 4.781 113.369 108.800 -0.352 0.000 2.350 132 G HA2 0.326 4.344 3.960 0.096 0.000 0.306 132 G HA3 0.326 4.344 3.960 0.096 0.000 0.306 132 G C -0.242 174.427 174.900 -0.384 0.000 1.094 132 G CA -0.226 44.413 45.100 -0.768 0.000 0.953 132 G HN 0.567 nan 8.290 nan 0.000 0.420 133 N N 1.084 119.560 118.700 -0.374 0.000 2.482 133 N HA 0.350 5.147 4.740 0.096 0.000 0.279 133 N C 0.444 175.906 175.510 -0.080 0.000 1.182 133 N CA -0.584 52.386 53.050 -0.133 0.000 0.969 133 N CB 0.705 39.150 38.487 -0.069 0.000 1.201 133 N HN 0.518 nan 8.380 nan 0.000 0.523 134 K N -0.268 120.122 120.400 -0.016 0.000 3.218 134 K HA -0.183 4.195 4.320 0.096 0.000 0.276 134 K C 0.280 176.879 176.600 -0.001 0.000 1.173 134 K CA 0.559 56.845 56.287 -0.002 0.000 0.812 134 K CB -1.900 30.600 32.500 0.000 0.000 1.275 134 K HN 0.534 nan 8.250 nan 0.000 0.504 135 A N 1.434 124.253 122.820 -0.002 0.000 2.125 135 A HA -0.191 4.187 4.320 0.096 0.000 0.219 135 A C 1.769 179.361 177.584 0.014 0.000 1.156 135 A CA 1.731 53.773 52.037 0.008 0.000 0.671 135 A CB -0.281 18.725 19.000 0.009 0.000 0.794 135 A HN 0.639 nan 8.150 nan 0.000 0.459 136 D N -0.506 119.901 120.400 0.011 0.000 2.363 136 D HA -0.013 4.685 4.640 0.096 0.000 0.226 136 D C 0.220 176.526 176.300 0.011 0.000 1.020 136 D CA 0.331 54.338 54.000 0.010 0.000 0.892 136 D CB -0.133 40.672 40.800 0.008 0.000 0.900 136 D HN 0.442 nan 8.370 nan 0.000 0.531 137 L N 1.046 122.277 121.223 0.013 0.000 2.504 137 L HA 0.280 4.678 4.340 0.096 0.000 0.249 137 L C -1.833 175.047 176.870 0.018 0.000 1.120 137 L CA -1.640 53.208 54.840 0.014 0.000 0.997 137 L CB 1.627 43.695 42.059 0.014 0.000 1.349 137 L HN -0.272 nan 8.230 nan 0.000 0.439 138 P HA -0.102 nan 4.420 nan 0.000 0.216 138 P C 0.592 177.903 177.300 0.018 0.000 1.153 138 P CA 1.016 64.128 63.100 0.020 0.000 0.844 138 P CB 0.278 31.988 31.700 0.018 0.000 0.787 139 D N -1.010 119.399 120.400 0.015 0.000 2.338 139 D HA -0.036 4.662 4.640 0.096 0.000 0.239 139 D C 1.422 177.731 176.300 0.015 0.000 1.095 139 D CA 0.628 54.636 54.000 0.014 0.000 0.888 139 D CB -0.091 40.716 40.800 0.011 0.000 0.899 139 D HN 0.362 nan 8.370 nan 0.000 0.525 140 Q N -0.410 119.400 119.800 0.018 0.000 2.214 140 Q HA 0.097 4.494 4.340 0.096 0.000 0.229 140 Q C 0.594 176.610 176.000 0.027 0.000 0.835 140 Q CA -0.346 55.469 55.803 0.021 0.000 0.953 140 Q CB 1.455 30.205 28.738 0.020 0.000 1.131 140 Q HN 0.089 nan 8.270 nan 0.000 0.501 141 R N 1.327 121.844 120.500 0.028 0.000 2.583 141 R HA -0.098 4.300 4.340 0.096 0.000 0.274 141 R C 0.265 176.585 176.300 0.033 0.000 0.998 141 R CA 0.932 57.054 56.100 0.037 0.000 1.081 141 R CB 0.459 30.780 30.300 0.036 0.000 0.940 141 R HN 0.201 nan 8.270 nan 0.000 0.413 142 E N 2.165 122.391 120.200 0.043 0.000 2.399 142 E HA 0.062 4.470 4.350 0.096 0.000 0.206 142 E C -0.261 176.342 176.600 0.006 0.000 0.812 142 E CA -0.047 56.371 56.400 0.030 0.000 1.138 142 E CB 0.666 30.392 29.700 0.044 0.000 1.140 142 E HN 0.349 nan 8.360 nan 0.000 0.536 143 V N 3.281 123.209 119.914 0.023 0.000 2.614 143 V HA 0.051 4.228 4.120 0.096 0.000 0.291 143 V C 0.105 176.142 176.094 -0.096 0.000 1.049 143 V CA -0.519 61.732 62.300 -0.082 0.000 1.038 143 V CB 0.679 32.495 31.823 -0.011 0.000 0.980 143 V HN 0.187 nan 8.190 nan 0.000 0.481 144 N N 2.913 121.496 118.700 -0.194 0.000 2.499 144 N HA 0.070 4.868 4.740 0.096 0.000 0.281 144 N C 0.946 176.362 175.510 -0.156 0.000 1.098 144 N CA -0.093 52.876 53.050 -0.136 0.000 0.979 144 N CB 1.126 39.538 38.487 -0.125 0.000 1.121 144 N HN 0.772 nan 8.380 nan 0.000 0.466 145 E N 3.036 123.204 120.200 -0.055 0.000 2.085 145 E HA -0.260 4.148 4.350 0.096 0.000 0.194 145 E C 1.287 177.826 176.600 -0.103 0.000 0.994 145 E CA 1.152 57.539 56.400 -0.021 0.000 0.801 145 E CB 0.162 29.896 29.700 0.057 0.000 0.743 145 E HN 0.609 nan 8.360 nan 0.000 0.453 146 R N 0.129 120.576 120.500 -0.088 0.000 2.103 146 R HA -0.203 4.195 4.340 0.096 0.000 0.234 146 R C 2.639 178.868 176.300 -0.119 0.000 1.132 146 R CA 2.251 58.300 56.100 -0.085 0.000 0.925 146 R CB -0.325 29.939 30.300 -0.059 0.000 0.842 146 R HN 0.298 nan 8.270 nan 0.000 0.430 147 Q N -0.492 119.214 119.800 -0.157 0.000 2.197 147 Q HA -0.184 4.214 4.340 0.096 0.000 0.207 147 Q C 2.099 178.047 176.000 -0.087 0.000 0.984 147 Q CA 1.527 57.249 55.803 -0.136 0.000 0.869 147 Q CB -0.113 28.483 28.738 -0.237 0.000 0.906 147 Q HN 0.413 nan 8.270 nan 0.000 0.426 148 A N 1.239 123.883 122.820 -0.293 0.000 1.855 148 A HA -0.164 4.214 4.320 0.096 0.000 0.215 148 A C 2.000 179.330 177.584 -0.423 0.000 1.191 148 A CA 1.100 52.975 52.037 -0.270 0.000 0.613 148 A CB -0.340 18.401 19.000 -0.431 0.000 0.829 148 A HN 0.195 nan 8.150 nan 0.000 0.442 149 R N -0.266 119.955 120.500 -0.465 0.000 2.096 149 R HA -0.119 4.278 4.340 0.096 0.000 0.235 149 R C 1.913 178.150 176.300 -0.106 0.000 1.127 149 R CA 1.578 57.496 56.100 -0.303 0.000 0.968 149 R CB -0.341 29.872 30.300 -0.144 0.000 0.861 149 R HN 0.667 nan 8.270 nan 0.000 0.440 150 E N 0.771 120.931 120.200 -0.066 0.000 2.274 150 E HA -0.089 4.318 4.350 0.096 0.000 0.194 150 E C 1.941 178.563 176.600 0.036 0.000 0.996 150 E CA 0.302 56.696 56.400 -0.010 0.000 0.840 150 E CB 0.050 29.744 29.700 -0.009 0.000 0.772 150 E HN 0.231 nan 8.360 nan 0.000 0.491 151 L N 0.430 121.691 121.223 0.064 0.000 2.044 151 L HA -0.100 4.298 4.340 0.096 0.000 0.205 151 L C 2.325 179.308 176.870 0.189 0.000 1.075 151 L CA 1.198 56.123 54.840 0.141 0.000 0.747 151 L CB -0.177 41.948 42.059 0.110 0.000 0.903 151 L HN 0.114 nan 8.230 nan 0.000 0.435 152 A N -0.426 122.455 122.820 0.101 0.000 1.902 152 A HA -0.290 4.088 4.320 0.096 0.000 0.217 152 A C 2.157 179.818 177.584 0.128 0.000 1.181 152 A CA 1.872 53.990 52.037 0.135 0.000 0.623 152 A CB -0.653 18.421 19.000 0.124 0.000 0.818 152 A HN 0.610 nan 8.150 nan 0.000 0.443 153 E N -0.036 120.208 120.200 0.074 0.000 2.038 153 E HA -0.274 4.134 4.350 0.096 0.000 0.195 153 E C 2.083 178.708 176.600 0.041 0.000 1.000 153 E CA 1.719 58.148 56.400 0.048 0.000 0.803 153 E CB -0.179 29.532 29.700 0.020 0.000 0.750 153 E HN 0.602 nan 8.360 nan 0.000 0.448 154 K N -0.728 119.690 120.400 0.031 0.000 2.113 154 K HA -0.201 4.176 4.320 0.096 0.000 0.208 154 K C 1.206 177.705 176.600 -0.169 0.000 1.047 154 K CA 1.656 57.892 56.287 -0.085 0.000 0.928 154 K CB -0.113 32.309 32.500 -0.130 0.000 0.716 154 K HN 0.276 nan 8.250 nan 0.000 0.446 155 Y N -0.824 119.485 120.300 0.015 0.000 2.458 155 Y HA 0.227 4.826 4.550 0.083 0.000 0.256 155 Y C 1.217 177.135 175.900 0.029 0.000 1.159 155 Y CA 0.314 58.427 58.100 0.021 0.000 1.261 155 Y CB 1.167 39.644 38.460 0.028 0.000 1.119 155 Y HN 0.318 nan 8.280 nan 0.000 0.524 156 G N 1.468 110.354 108.800 0.142 0.000 2.155 156 G HA2 -0.275 3.742 3.960 0.096 0.000 0.257 156 G HA3 -0.275 3.742 3.960 0.096 0.000 0.257 156 G C 0.187 175.154 174.900 0.112 0.000 0.983 156 G CA 0.454 45.617 45.100 0.104 0.000 0.676 156 G HN 0.349 nan 8.290 nan 0.000 0.528 157 I N -1.636 119.020 120.570 0.142 0.000 2.525 157 I HA 0.797 5.025 4.170 0.096 0.000 0.301 157 I C -2.391 173.809 176.117 0.138 0.000 0.992 157 I CA -3.030 58.350 61.300 0.134 0.000 1.162 157 I CB 1.251 39.336 38.000 0.142 0.000 1.332 157 I HN -0.140 nan 8.210 nan 0.000 0.458 158 P HA 0.246 nan 4.420 nan 0.000 0.272 158 P C -1.662 175.724 177.300 0.143 0.000 1.240 158 P CA 0.287 63.444 63.100 0.095 0.000 0.791 158 P CB 0.264 32.051 31.700 0.145 0.000 0.978 159 Y N 1.095 121.265 120.300 -0.217 0.000 2.406 159 Y HA 0.639 5.246 4.550 0.094 0.000 0.340 159 Y C -1.814 173.840 175.900 -0.409 0.000 0.975 159 Y CA -1.034 56.992 58.100 -0.122 0.000 1.056 159 Y CB 1.021 39.475 38.460 -0.009 0.000 1.210 159 Y HN 0.184 nan 8.280 nan 0.000 0.448 160 F N 3.593 123.194 119.950 -0.581 0.000 2.556 160 F HA 0.443 5.026 4.527 0.094 0.000 0.314 160 F C -0.453 174.943 175.800 -0.674 0.000 1.106 160 F CA -0.877 56.813 58.000 -0.515 0.000 0.911 160 F CB 2.155 41.047 39.000 -0.180 0.000 1.190 160 F HN 0.401 nan 8.300 nan 0.000 0.448 161 E N 1.922 121.941 120.200 -0.302 0.000 2.109 161 E HA 0.400 4.808 4.350 0.096 0.000 0.278 161 E C -0.595 175.993 176.600 -0.021 0.000 0.954 161 E CA -0.546 55.753 56.400 -0.169 0.000 0.779 161 E CB 1.571 31.222 29.700 -0.082 0.000 1.093 161 E HN 0.635 nan 8.360 nan 0.000 0.401 162 T N -0.408 114.142 114.554 -0.006 0.000 2.924 162 T HA 0.531 4.939 4.350 0.096 0.000 0.291 162 T C -0.253 174.471 174.700 0.039 0.000 1.045 162 T CA -0.908 61.224 62.100 0.054 0.000 1.015 162 T CB 1.875 70.852 68.868 0.181 0.000 1.103 162 T HN 0.189 nan 8.240 nan 0.000 0.496 163 S N -0.027 115.691 115.700 0.030 0.000 2.519 163 S HA 0.609 5.137 4.470 0.096 0.000 0.309 163 S C 1.146 175.749 174.600 0.004 0.000 1.100 163 S CA -0.266 57.947 58.200 0.021 0.000 1.059 163 S CB 0.883 64.088 63.200 0.008 0.000 1.008 163 S HN 1.093 nan 8.310 nan 0.000 0.478 164 A N 4.648 127.486 122.820 0.030 0.000 1.968 164 A HA 0.273 4.650 4.320 0.096 0.000 0.217 164 A C 2.166 179.750 177.584 -0.002 0.000 1.169 164 A CA 1.551 53.591 52.037 0.004 0.000 0.638 164 A CB -1.013 18.030 19.000 0.071 0.000 0.812 164 A HN 1.137 nan 8.150 nan 0.000 0.446 165 A N -0.871 121.952 122.820 0.005 0.000 1.841 165 A HA -0.049 4.329 4.320 0.096 0.000 0.214 165 A C 2.238 179.819 177.584 -0.005 0.000 1.195 165 A CA 2.107 54.144 52.037 0.001 0.000 0.611 165 A CB -1.247 17.753 19.000 0.001 0.000 0.835 165 A HN 0.370 nan 8.150 nan 0.000 0.443 166 T N -0.910 113.641 114.554 -0.007 0.000 3.035 166 T HA 0.270 4.678 4.350 0.096 0.000 0.268 166 T C 1.525 176.214 174.700 -0.018 0.000 1.109 166 T CA 1.520 63.614 62.100 -0.009 0.000 1.119 166 T CB -0.241 68.625 68.868 -0.003 0.000 0.900 166 T HN 1.479 nan 8.240 nan 0.000 0.503 167 G N 1.320 110.101 108.800 -0.033 0.000 2.205 167 G HA2 -0.305 3.712 3.960 0.096 0.000 0.261 167 G HA3 -0.305 3.712 3.960 0.096 0.000 0.261 167 G C 0.146 175.012 174.900 -0.057 0.000 0.980 167 G CA 0.313 45.380 45.100 -0.055 0.000 0.632 167 G HN 0.656 nan 8.290 nan 0.000 0.533 168 Q N 0.576 120.356 119.800 -0.032 0.000 2.255 168 Q HA 0.270 4.667 4.340 0.096 0.000 0.280 168 Q C 1.103 177.094 176.000 -0.016 0.000 1.068 168 Q CA 0.754 56.548 55.803 -0.016 0.000 0.911 168 Q CB -0.000 28.739 28.738 0.002 0.000 1.157 168 Q HN 0.354 nan 8.270 nan 0.000 0.380 169 N N 1.979 120.669 118.700 -0.018 0.000 2.863 169 N HA -0.217 4.581 4.740 0.096 0.000 0.245 169 N C 0.409 175.865 175.510 -0.089 0.000 1.001 169 N CA 1.047 54.081 53.050 -0.026 0.000 0.901 169 N CB -1.307 37.215 38.487 0.059 0.000 1.124 169 N HN 0.448 nan 8.380 nan 0.000 0.582 170 V N 0.334 120.178 119.914 -0.116 0.000 2.255 170 V HA -0.198 3.980 4.120 0.096 0.000 0.243 170 V C 2.267 178.246 176.094 -0.193 0.000 1.038 170 V CA 2.399 64.548 62.300 -0.251 0.000 1.008 170 V CB -0.418 31.110 31.823 -0.492 0.000 0.645 170 V HN 0.464 nan 8.190 nan 0.000 0.449 171 E N 0.536 120.700 120.200 -0.059 0.000 2.033 171 E HA -0.343 4.065 4.350 0.096 0.000 0.199 171 E C 2.307 178.853 176.600 -0.090 0.000 1.011 171 E CA 2.250 58.684 56.400 0.057 0.000 0.815 171 E CB -0.250 29.491 29.700 0.070 0.000 0.755 171 E HN 0.495 nan 8.360 nan 0.000 0.451 172 K N 0.115 120.422 120.400 -0.156 0.000 2.059 172 K HA -0.228 4.149 4.320 0.096 0.000 0.212 172 K C 2.367 178.645 176.600 -0.538 0.000 1.050 172 K CA 2.109 58.237 56.287 -0.265 0.000 0.927 172 K CB -0.283 32.077 32.500 -0.233 0.000 0.714 172 K HN 0.261 nan 8.250 nan 0.000 0.447 173 S N -0.203 115.060 115.700 -0.728 0.000 2.368 173 S HA -0.101 4.427 4.470 0.096 0.000 0.224 173 S C 2.060 176.433 174.600 -0.377 0.000 1.029 173 S CA 1.324 58.986 58.200 -0.897 0.000 0.988 173 S CB -0.577 62.260 63.200 -0.605 0.000 0.838 173 S HN 0.140 nan 8.310 nan 0.000 0.462 174 V N 2.278 122.023 119.914 -0.282 0.000 2.343 174 V HA -0.154 4.024 4.120 0.096 0.000 0.247 174 V C 2.753 178.739 176.094 -0.181 0.000 1.051 174 V CA 2.217 64.347 62.300 -0.284 0.000 1.036 174 V CB -0.952 30.452 31.823 -0.697 0.000 0.654 174 V HN 0.540 nan 8.190 nan 0.000 0.451 175 E N -0.226 119.886 120.200 -0.146 0.000 2.150 175 E HA -0.146 4.262 4.350 0.096 0.000 0.193 175 E C 2.288 178.858 176.600 -0.049 0.000 0.985 175 E CA 1.546 57.913 56.400 -0.056 0.000 0.814 175 E CB -0.137 29.550 29.700 -0.021 0.000 0.752 175 E HN 0.616 nan 8.360 nan 0.000 0.466 176 T N 1.324 115.826 114.554 -0.087 0.000 2.777 176 T HA -0.131 4.277 4.350 0.096 0.000 0.266 176 T C 1.753 176.463 174.700 0.017 0.000 1.040 176 T CA 0.600 62.701 62.100 0.002 0.000 1.141 176 T CB -0.188 68.731 68.868 0.085 0.000 0.868 176 T HN 0.043 nan 8.240 nan 0.000 0.444 177 L N 1.284 122.499 121.223 -0.015 0.000 2.012 177 L HA -0.009 4.389 4.340 0.096 0.000 0.210 177 L C 2.178 179.031 176.870 -0.028 0.000 1.073 177 L CA 1.471 56.303 54.840 -0.013 0.000 0.748 177 L CB -1.068 40.973 42.059 -0.029 0.000 0.891 177 L HN 0.166 nan 8.230 nan 0.000 0.431 178 L N -0.020 121.184 121.223 -0.030 0.000 1.989 178 L HA -0.277 4.120 4.340 0.096 0.000 0.211 178 L C 2.276 179.133 176.870 -0.022 0.000 1.071 178 L CA 2.419 57.245 54.840 -0.022 0.000 0.749 178 L CB -1.162 40.898 42.059 0.001 0.000 0.890 178 L HN 0.562 nan 8.230 nan 0.000 0.431 179 D N -1.071 119.325 120.400 -0.006 0.000 2.157 179 D HA -0.281 4.417 4.640 0.096 0.000 0.191 179 D C 2.192 178.488 176.300 -0.007 0.000 1.004 179 D CA 2.163 56.165 54.000 0.003 0.000 0.854 179 D CB -0.224 40.590 40.800 0.024 0.000 0.936 179 D HN 0.435 nan 8.370 nan 0.000 0.446 180 L N -0.162 121.057 121.223 -0.006 0.000 2.017 180 L HA -0.130 4.268 4.340 0.096 0.000 0.208 180 L C 2.618 179.454 176.870 -0.056 0.000 1.073 180 L CA 0.866 55.695 54.840 -0.018 0.000 0.745 180 L CB -0.377 41.676 42.059 -0.009 0.000 0.894 180 L HN 0.208 nan 8.230 nan 0.000 0.432 181 I N -0.945 119.582 120.570 -0.072 0.000 2.208 181 I HA -0.351 3.877 4.170 0.096 0.000 0.245 181 I C 2.575 178.622 176.117 -0.117 0.000 1.097 181 I CA 1.313 62.550 61.300 -0.105 0.000 1.363 181 I CB -0.230 37.706 38.000 -0.106 0.000 1.051 181 I HN 0.285 nan 8.210 nan 0.000 0.413 182 M N 0.006 119.545 119.600 -0.101 0.000 2.132 182 M HA -0.185 4.353 4.480 0.096 0.000 0.263 182 M C 2.232 178.486 176.300 -0.076 0.000 1.065 182 M CA 1.744 56.975 55.300 -0.116 0.000 1.122 182 M CB -0.915 31.637 32.600 -0.079 0.000 1.365 182 M HN 0.158 nan 8.290 nan 0.000 0.411 183 K N -0.605 119.770 120.400 -0.042 0.000 2.283 183 K HA -0.094 4.284 4.320 0.096 0.000 0.202 183 K C 2.181 178.775 176.600 -0.010 0.000 1.048 183 K CA 0.724 57.004 56.287 -0.012 0.000 0.948 183 K CB 0.016 32.521 32.500 0.009 0.000 0.742 183 K HN 0.222 nan 8.250 nan 0.000 0.458 184 R N 0.537 121.007 120.500 -0.050 0.000 2.075 184 R HA 0.041 4.439 4.340 0.096 0.000 0.226 184 R C 2.277 178.546 176.300 -0.053 0.000 1.114 184 R CA 0.938 56.996 56.100 -0.071 0.000 0.972 184 R CB -0.003 30.206 30.300 -0.151 0.000 0.869 184 R HN 0.160 nan 8.270 nan 0.000 0.437 185 M N 0.486 120.034 119.600 -0.087 0.000 2.132 185 M HA -0.136 4.402 4.480 0.096 0.000 0.263 185 M C 1.079 177.346 176.300 -0.055 0.000 1.065 185 M CA 1.759 57.000 55.300 -0.097 0.000 1.122 185 M CB 0.130 32.616 32.600 -0.191 0.000 1.365 185 M HN 0.078 nan 8.290 nan 0.000 0.411 186 E N -0.239 119.935 120.200 -0.044 0.000 2.482 186 E HA -0.095 4.312 4.350 0.096 0.000 0.196 186 E C 1.148 177.761 176.600 0.022 0.000 1.047 186 E CA 0.561 56.959 56.400 -0.004 0.000 0.869 186 E CB 0.239 29.939 29.700 0.002 0.000 0.836 186 E HN 0.407 nan 8.360 nan 0.000 0.520 187 K N -1.219 119.202 120.400 0.036 0.000 2.374 187 K HA 0.147 4.525 4.320 0.096 0.000 0.196 187 K C 0.517 177.168 176.600 0.084 0.000 1.023 187 K CA -0.053 56.278 56.287 0.074 0.000 1.103 187 K CB 0.588 33.171 32.500 0.137 0.000 0.848 187 K HN 0.090 nan 8.250 nan 0.000 0.528 188 c N -0.274 118.357 118.600 0.052 0.000 3.911 188 c HA 0.306 4.934 4.570 0.096 0.000 0.318 188 c C -0.342 173.766 174.090 0.029 0.000 1.643 188 c CA -0.472 55.887 56.329 0.050 0.000 1.845 188 c CB 0.590 43.123 42.510 0.038 0.000 2.981 188 c HN 0.113 nan 8.230 nan 0.000 0.656 189 V N 0.726 120.654 119.914 0.023 0.000 3.048 189 V HA 0.513 4.691 4.120 0.096 0.000 0.303 189 V C -1.138 174.976 176.094 0.033 0.000 1.214 189 V CA -0.099 62.217 62.300 0.027 0.000 0.984 189 V CB 1.921 33.759 31.823 0.025 0.000 1.054 189 V HN 0.608 nan 8.190 nan 0.000 0.430 190 E N 0.000 120.221 120.200 0.034 0.000 2.725 190 E HA 0.000 4.408 4.350 0.096 0.000 0.291 190 E CA 0.000 56.422 56.400 0.037 0.000 0.976 190 E CB 0.000 29.730 29.700 0.050 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440