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 2ib6_1_G DATA FIRST_RESID 5 DATA SEQUENCE ISDNVRIKLY XEGTVNNHHF XCEAEGEGKP YEGTQXENIK VTKGGPLPFS DATA SEQUENCE FDILTPNCXX XSVAITKYTS GIPDYFKQSF PEGFTWERTT IYEDGAYLTT DATA SEQUENCE QQETKLDGNC LVYNIKILGC NFPPNGPVXQ KKTQGWEPCC EXRYTRDGVL DATA SEQUENCE CGQTLXALKC ADGNHLTCHL RTTYRSKKAA KALQXPPFHF SDHRPEIVKV DATA SEQUENCE SENGTLFEQH ESSVARYCQT CPSKLGHN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.219 176.117 0.171 0.000 1.063 5 I CA 0.000 61.309 61.300 0.015 0.000 1.566 5 I CB 0.000 37.921 38.000 -0.132 0.000 1.214 6 S N 3.510 119.272 115.700 0.102 0.000 2.655 6 S HA 0.329 4.800 4.470 0.001 0.000 0.265 6 S C 0.375 175.131 174.600 0.260 0.000 1.240 6 S CA -0.293 57.998 58.200 0.152 0.000 0.986 6 S CB 1.070 64.305 63.200 0.058 0.000 0.985 6 S HN 0.646 nan 8.310 nan 0.000 0.562 7 D N 0.513 121.038 120.400 0.208 0.000 2.219 7 D HA 0.069 4.709 4.640 0.001 0.000 0.205 7 D C -0.071 176.319 176.300 0.150 0.000 0.970 7 D CA 1.085 55.230 54.000 0.242 0.000 0.851 7 D CB -0.282 40.587 40.800 0.113 0.000 0.943 7 D HN 0.443 nan 8.370 nan 0.000 0.488 8 N N 0.024 118.776 118.700 0.086 0.000 2.296 8 N HA 0.391 5.131 4.740 0.001 0.000 0.294 8 N C -0.813 174.706 175.510 0.016 0.000 1.033 8 N CA -0.417 52.662 53.050 0.047 0.000 0.839 8 N CB 3.248 41.755 38.487 0.034 0.000 1.395 8 N HN -0.134 nan 8.380 nan 0.000 0.479 9 V N -0.372 119.540 119.914 -0.003 0.000 3.049 9 V HA 0.682 4.802 4.120 0.001 0.000 0.309 9 V C -0.450 175.616 176.094 -0.048 0.000 1.148 9 V CA -1.145 61.133 62.300 -0.038 0.000 0.990 9 V CB 2.476 34.258 31.823 -0.069 0.000 1.039 9 V HN 0.626 nan 8.190 nan 0.000 0.430 10 R N 2.995 123.455 120.500 -0.067 0.000 2.573 10 R HA 0.689 5.030 4.340 0.001 0.000 0.272 10 R C -1.185 175.041 176.300 -0.125 0.000 1.009 10 R CA -0.593 55.461 56.100 -0.076 0.000 1.059 10 R CB 1.461 31.722 30.300 -0.065 0.000 1.112 10 R HN 0.700 nan 8.270 nan 0.000 0.517 11 I N 1.214 121.697 120.570 -0.145 0.000 2.509 11 I HA 0.402 4.573 4.170 0.001 0.000 0.293 11 I C -0.519 175.457 176.117 -0.234 0.000 1.020 11 I CA -1.097 60.056 61.300 -0.244 0.000 1.088 11 I CB 1.710 39.565 38.000 -0.243 0.000 1.267 11 I HN 0.517 nan 8.210 nan 0.000 0.430 12 K N 5.318 125.538 120.400 -0.300 0.000 2.426 12 K HA 0.672 4.992 4.320 0.001 0.000 0.254 12 K C -1.301 175.094 176.600 -0.342 0.000 0.936 12 K CA -0.298 55.815 56.287 -0.290 0.000 0.801 12 K CB 2.315 34.689 32.500 -0.209 0.000 1.139 12 K HN 0.585 nan 8.250 nan 0.000 0.424 13 L N 3.831 124.836 121.223 -0.362 0.000 2.386 13 L HA 0.619 4.960 4.340 0.001 0.000 0.271 13 L C -1.524 175.140 176.870 -0.343 0.000 0.993 13 L CA -0.578 54.150 54.840 -0.188 0.000 0.819 13 L CB 0.942 43.032 42.059 0.052 0.000 1.294 13 L HN 0.651 nan 8.230 nan 0.000 0.414 17 G N 0.959 109.280 108.800 -0.799 0.000 2.550 17 G HA2 0.617 4.578 3.960 0.001 0.000 0.293 17 G HA3 0.617 4.578 3.960 0.001 0.000 0.293 17 G C -1.425 173.032 174.900 -0.738 0.000 1.402 17 G CA -0.384 44.311 45.100 -0.674 0.000 0.784 17 G HN 0.349 nan 8.290 nan 0.000 0.482 18 T N 0.014 114.465 114.554 -0.172 0.000 3.011 18 T HA 0.555 4.905 4.350 0.001 0.000 0.303 18 T C -1.051 173.782 174.700 0.223 0.000 0.997 18 T CA -0.326 61.833 62.100 0.100 0.000 1.007 18 T CB 1.650 70.585 68.868 0.111 0.000 1.017 18 T HN 0.610 nan 8.240 nan 0.000 0.443 19 V N 3.942 124.066 119.914 0.349 0.000 2.487 19 V HA 0.461 4.582 4.120 0.001 0.000 0.298 19 V C 0.687 176.868 176.094 0.145 0.000 1.028 19 V CA -0.888 61.486 62.300 0.124 0.000 0.860 19 V CB 1.365 32.990 31.823 -0.330 0.000 0.991 19 V HN 1.100 nan 8.190 nan 0.000 0.427 20 N N 4.637 123.425 118.700 0.148 0.000 2.727 20 N HA -0.260 4.480 4.740 0.001 0.000 0.249 20 N C 0.822 176.442 175.510 0.183 0.000 1.048 20 N CA 0.921 54.069 53.050 0.163 0.000 0.714 20 N CB -0.668 37.901 38.487 0.137 0.000 0.959 20 N HN 1.021 nan 8.380 nan 0.000 0.544 21 N N -0.732 118.075 118.700 0.179 0.000 2.850 21 N HA -0.246 4.494 4.740 0.001 0.000 0.249 21 N C -0.984 174.656 175.510 0.216 0.000 1.060 21 N CA 0.635 53.782 53.050 0.161 0.000 0.825 21 N CB -0.745 37.814 38.487 0.121 0.000 1.132 21 N HN 0.509 nan 8.380 nan 0.000 0.564 22 H N 0.685 119.890 119.070 0.225 0.000 2.551 22 H HA 0.199 4.756 4.556 0.001 0.000 0.321 22 H C -0.920 174.645 175.328 0.395 0.000 1.028 22 H CA -0.175 56.051 56.048 0.296 0.000 1.215 22 H CB 0.649 30.613 29.762 0.337 0.000 1.414 22 H HN 0.301 nan 8.280 nan 0.000 0.480 23 H N 5.808 124.823 119.070 -0.091 0.000 2.582 23 H HA 0.343 4.900 4.556 0.001 0.000 0.345 23 H C -0.901 174.477 175.328 0.084 0.000 1.104 23 H CA 0.052 56.060 56.048 -0.065 0.000 1.390 23 H CB 0.108 29.796 29.762 -0.124 0.000 1.461 23 H HN 0.516 nan 8.280 nan 0.000 0.551 27 E N 0.598 120.877 120.200 0.131 0.000 2.331 27 E HA 0.774 5.124 4.350 0.001 0.000 0.275 27 E C -1.174 175.428 176.600 0.003 0.000 0.895 27 E CA -0.261 56.153 56.400 0.023 0.000 0.753 27 E CB 2.105 31.817 29.700 0.021 0.000 1.216 27 E HN 1.078 nan 8.360 nan 0.000 0.434 28 A N 3.161 125.932 122.820 -0.081 0.000 2.572 28 A HA 0.619 4.940 4.320 0.001 0.000 0.295 28 A C -1.585 175.933 177.584 -0.110 0.000 1.072 28 A CA -0.850 51.160 52.037 -0.044 0.000 0.691 28 A CB 1.637 20.660 19.000 0.037 0.000 1.291 28 A HN 0.527 nan 8.150 nan 0.000 0.404 29 E N 0.995 121.150 120.200 -0.074 0.000 2.266 29 E HA 0.736 5.086 4.350 0.001 0.000 0.268 29 E C -0.068 176.493 176.600 -0.065 0.000 0.879 29 E CA -0.562 55.785 56.400 -0.088 0.000 0.762 29 E CB 2.126 31.784 29.700 -0.070 0.000 1.199 29 E HN 1.215 nan 8.360 nan 0.000 0.422 30 G N 1.430 110.185 108.800 -0.077 0.000 2.570 30 G HA2 0.525 4.486 3.960 0.001 0.000 0.310 30 G HA3 0.525 4.486 3.960 0.001 0.000 0.310 30 G C -1.506 173.358 174.900 -0.061 0.000 1.266 30 G CA -0.640 44.422 45.100 -0.062 0.000 0.825 30 G HN 0.549 nan 8.290 nan 0.000 0.483 31 E N -1.672 118.500 120.200 -0.046 0.000 2.413 31 E HA 0.738 5.089 4.350 0.001 0.000 0.277 31 E C -0.343 176.252 176.600 -0.010 0.000 0.958 31 E CA -0.475 55.906 56.400 -0.031 0.000 0.779 31 E CB 1.445 31.136 29.700 -0.016 0.000 1.278 31 E HN 1.365 nan 8.360 nan 0.000 0.456 32 G N 0.486 109.287 108.800 0.003 0.000 2.692 32 G HA2 0.605 4.566 3.960 0.001 0.000 0.291 32 G HA3 0.605 4.566 3.960 0.001 0.000 0.291 32 G C -1.368 173.556 174.900 0.040 0.000 1.423 32 G CA -1.177 43.941 45.100 0.030 0.000 0.843 32 G HN 0.341 nan 8.290 nan 0.000 0.486 33 K N 2.053 122.489 120.400 0.059 0.000 2.592 33 K HA 0.251 4.572 4.320 0.001 0.000 0.212 33 K C -2.085 174.557 176.600 0.070 0.000 1.013 33 K CA -1.570 54.765 56.287 0.080 0.000 1.034 33 K CB 2.804 35.359 32.500 0.091 0.000 1.292 33 K HN 0.090 nan 8.250 nan 0.000 0.521 34 P HA -0.215 nan 4.420 nan 0.000 0.218 34 P C 0.502 177.672 177.300 -0.216 0.000 1.154 34 P CA 1.588 64.605 63.100 -0.138 0.000 0.872 34 P CB 0.073 31.599 31.700 -0.290 0.000 0.790 35 Y N -1.302 119.049 120.300 0.085 0.000 2.519 35 Y HA 0.036 4.586 4.550 0.001 0.000 0.287 35 Y C 2.098 178.042 175.900 0.073 0.000 1.128 35 Y CA 0.666 58.816 58.100 0.084 0.000 1.282 35 Y CB -0.515 37.985 38.460 0.067 0.000 1.027 35 Y HN 0.065 nan 8.280 nan 0.000 0.551 36 E N -0.762 119.541 120.200 0.173 0.000 2.452 36 E HA 0.139 4.490 4.350 0.001 0.000 0.197 36 E C 1.376 178.028 176.600 0.088 0.000 1.022 36 E CA 0.412 56.885 56.400 0.122 0.000 0.890 36 E CB 0.227 29.991 29.700 0.107 0.000 0.918 36 E HN 0.446 nan 8.360 nan 0.000 0.496 37 G N 2.556 111.402 108.800 0.077 0.000 2.198 37 G HA2 -0.273 3.687 3.960 0.001 0.000 0.257 37 G HA3 -0.273 3.687 3.960 0.001 0.000 0.257 37 G C 0.233 175.176 174.900 0.073 0.000 1.042 37 G CA 0.719 45.857 45.100 0.064 0.000 0.791 37 G HN 0.294 nan 8.290 nan 0.000 0.502 38 T N -2.965 111.636 114.554 0.079 0.000 2.841 38 T HA 0.769 5.120 4.350 0.001 0.000 0.283 38 T C -0.553 174.200 174.700 0.089 0.000 1.000 38 T CA -0.197 61.956 62.100 0.090 0.000 0.977 38 T CB 2.870 71.793 68.868 0.090 0.000 0.979 38 T HN 0.657 nan 8.240 nan 0.000 0.446 42 N N 2.548 121.245 118.700 -0.004 0.000 2.609 42 N HA 0.336 5.077 4.740 0.001 0.000 0.234 42 N C -0.782 174.753 175.510 0.041 0.000 1.001 42 N CA -0.214 52.844 53.050 0.013 0.000 0.926 42 N CB 0.784 39.267 38.487 -0.007 0.000 1.130 42 N HN 0.227 nan 8.380 nan 0.000 0.510 43 I N 2.066 122.691 120.570 0.092 0.000 2.342 43 I HA 0.209 4.379 4.170 0.001 0.000 0.291 43 I C 0.204 176.402 176.117 0.135 0.000 1.010 43 I CA -0.522 60.865 61.300 0.146 0.000 1.308 43 I CB 1.027 39.192 38.000 0.276 0.000 1.400 43 I HN 0.237 nan 8.210 nan 0.000 0.488 44 K N 5.673 126.149 120.400 0.126 0.000 2.221 44 K HA 0.440 4.760 4.320 0.001 0.000 0.258 44 K C -1.170 175.531 176.600 0.169 0.000 0.944 44 K CA -0.544 55.807 56.287 0.106 0.000 0.823 44 K CB 1.760 34.292 32.500 0.053 0.000 1.113 44 K HN 0.348 nan 8.250 nan 0.000 0.431 45 V N 5.353 125.371 119.914 0.173 0.000 2.338 45 V HA 0.072 4.192 4.120 0.001 0.000 0.255 45 V C 1.161 177.339 176.094 0.139 0.000 1.082 45 V CA 0.183 62.604 62.300 0.201 0.000 0.951 45 V CB -0.014 31.927 31.823 0.197 0.000 1.102 45 V HN 1.074 nan 8.190 nan 0.000 0.489 46 T N 1.162 115.801 114.554 0.141 0.000 3.023 46 T HA 0.026 4.377 4.350 0.001 0.000 0.266 46 T C 0.637 175.398 174.700 0.102 0.000 1.093 46 T CA 0.419 62.583 62.100 0.107 0.000 1.129 46 T CB 0.242 69.174 68.868 0.106 0.000 0.899 46 T HN 0.425 nan 8.240 nan 0.000 0.491 47 K N -0.305 120.170 120.400 0.124 0.000 2.523 47 K HA 0.530 4.851 4.320 0.001 0.000 0.257 47 K C 0.430 177.127 176.600 0.161 0.000 0.932 47 K CA 0.045 56.400 56.287 0.113 0.000 0.812 47 K CB 1.391 33.940 32.500 0.081 0.000 1.326 47 K HN 0.294 nan 8.250 nan 0.000 0.433 48 G N 1.237 110.132 108.800 0.159 0.000 2.143 48 G HA2 -0.163 3.798 3.960 0.001 0.000 0.248 48 G HA3 -0.163 3.798 3.960 0.001 0.000 0.248 48 G C 0.332 175.389 174.900 0.262 0.000 0.991 48 G CA 0.109 45.365 45.100 0.259 0.000 0.689 48 G HN 0.942 nan 8.290 nan 0.000 0.522 49 G N -0.256 108.626 108.800 0.138 0.000 2.437 49 G HA2 0.705 4.666 3.960 0.001 0.000 0.319 49 G HA3 0.705 4.666 3.960 0.001 0.000 0.319 49 G C -1.802 173.120 174.900 0.035 0.000 1.158 49 G CA -0.980 44.156 45.100 0.061 0.000 0.899 49 G HN 0.224 nan 8.290 nan 0.000 0.502 50 P HA 0.212 nan 4.420 nan 0.000 0.271 50 P C 0.055 177.263 177.300 -0.152 0.000 1.216 50 P CA -0.350 62.718 63.100 -0.053 0.000 0.771 50 P CB 0.707 32.375 31.700 -0.053 0.000 0.864 51 L N 5.375 126.426 121.223 -0.288 0.000 2.485 51 L HA 0.075 4.416 4.340 0.001 0.000 0.275 51 L C -0.918 175.551 176.870 -0.668 0.000 1.207 51 L CA -1.091 53.323 54.840 -0.710 0.000 0.855 51 L CB -0.024 41.313 42.059 -1.203 0.000 1.114 51 L HN 0.395 nan 8.230 nan 0.000 0.485 52 P HA -0.020 nan 4.420 nan 0.000 0.252 52 P C -0.664 176.514 177.300 -0.203 0.000 1.265 52 P CA 0.498 63.379 63.100 -0.365 0.000 0.775 52 P CB -0.242 31.295 31.700 -0.271 0.000 1.128 53 F N -2.298 117.504 119.950 -0.247 0.000 2.662 53 F HA 0.598 5.125 4.527 0.001 0.000 0.312 53 F C -0.223 175.460 175.800 -0.196 0.000 1.113 53 F CA -1.984 55.871 58.000 -0.241 0.000 0.951 53 F CB 0.151 38.936 39.000 -0.360 0.000 1.344 53 F HN -0.278 nan 8.300 nan 0.000 0.462 54 S N 0.616 116.392 115.700 0.127 0.000 2.549 54 S HA 0.101 4.571 4.470 0.001 0.000 0.286 54 S C 0.390 175.056 174.600 0.110 0.000 1.314 54 S CA -0.387 57.854 58.200 0.068 0.000 1.062 54 S CB 0.240 63.444 63.200 0.007 0.000 0.865 54 S HN 0.736 nan 8.310 nan 0.000 0.498 55 F N 1.965 121.830 119.950 -0.142 0.000 2.451 55 F HA -0.044 4.484 4.527 0.001 0.000 0.299 55 F C 1.558 177.280 175.800 -0.130 0.000 1.101 55 F CA 1.166 58.987 58.000 -0.299 0.000 1.436 55 F CB -0.289 38.162 39.000 -0.915 0.000 1.074 55 F HN 0.626 nan 8.300 nan 0.000 0.553 56 D N 1.030 121.449 120.400 0.032 0.000 2.158 56 D HA -0.251 4.390 4.640 0.001 0.000 0.197 56 D C 2.292 178.766 176.300 0.289 0.000 0.995 56 D CA 2.061 56.123 54.000 0.103 0.000 0.846 56 D CB -0.582 40.133 40.800 -0.141 0.000 0.941 56 D HN 0.573 nan 8.370 nan 0.000 0.456 57 I N -2.176 118.476 120.570 0.136 0.000 2.916 57 I HA -0.103 4.068 4.170 0.001 0.000 0.267 57 I C 1.855 178.028 176.117 0.093 0.000 1.263 57 I CA 0.790 62.238 61.300 0.246 0.000 1.471 57 I CB -0.250 37.744 38.000 -0.009 0.000 1.089 57 I HN -0.076 nan 8.210 nan 0.000 0.468 58 L N 0.402 121.521 121.223 -0.173 0.000 2.298 58 L HA 0.028 4.368 4.340 0.001 0.000 0.209 58 L C 2.544 179.302 176.870 -0.188 0.000 1.084 58 L CA 0.583 55.246 54.840 -0.295 0.000 0.816 58 L CB -0.715 40.891 42.059 -0.756 0.000 0.967 58 L HN 0.177 nan 8.230 nan 0.000 0.460 59 T N 1.397 115.877 114.554 -0.123 0.000 2.592 59 T HA -0.145 4.205 4.350 0.001 0.000 0.267 59 T C -0.564 174.181 174.700 0.075 0.000 1.060 59 T CA 1.988 64.142 62.100 0.090 0.000 1.167 59 T CB -1.334 67.713 68.868 0.299 0.000 0.863 59 T HN 0.277 nan 8.240 nan 0.000 0.431 60 P HA -0.044 nan 4.420 nan 0.000 0.229 60 P C 0.761 178.035 177.300 -0.043 0.000 1.150 60 P CA 0.907 63.925 63.100 -0.137 0.000 0.765 60 P CB -0.144 31.332 31.700 -0.373 0.000 0.783 61 N N -0.902 117.846 118.700 0.080 0.000 2.415 61 N HA 0.001 4.741 4.740 0.001 0.000 0.176 61 N C 0.955 176.610 175.510 0.242 0.000 1.042 61 N CA 0.277 53.473 53.050 0.243 0.000 0.902 61 N CB -0.155 38.454 38.487 0.203 0.000 0.986 61 N HN 0.229 nan 8.380 nan 0.000 0.447 67 V N -1.465 118.278 119.914 -0.285 0.000 3.461 67 V HA 0.421 4.541 4.120 0.001 0.000 0.267 67 V C 1.908 177.693 176.094 -0.516 0.000 1.186 67 V CA 1.153 63.066 62.300 -0.645 0.000 1.154 67 V CB -0.639 30.340 31.823 -1.407 0.000 0.802 67 V HN 0.606 nan 8.190 nan 0.000 0.474 68 A N 0.475 123.299 122.820 0.006 0.000 2.072 68 A HA 0.345 4.665 4.320 0.001 0.000 0.216 68 A C 1.114 178.776 177.584 0.130 0.000 1.156 68 A CA 0.543 52.722 52.037 0.236 0.000 0.701 68 A CB -0.355 19.041 19.000 0.660 0.000 0.816 68 A HN 0.500 nan 8.150 nan 0.000 0.458 69 I N 1.621 122.246 120.570 0.091 0.000 2.257 69 I HA 0.287 4.458 4.170 0.001 0.000 0.290 69 I C -0.441 175.697 176.117 0.034 0.000 1.137 69 I CA 0.654 61.992 61.300 0.063 0.000 1.255 69 I CB 0.114 38.175 38.000 0.102 0.000 1.485 69 I HN -0.078 nan 8.210 nan 0.000 0.534 70 T N 3.678 118.256 114.554 0.040 0.000 3.041 70 T HA 0.259 4.609 4.350 0.001 0.000 0.321 70 T C -0.365 174.398 174.700 0.105 0.000 1.184 70 T CA -0.968 61.165 62.100 0.055 0.000 1.050 70 T CB 1.992 70.884 68.868 0.040 0.000 1.159 70 T HN 0.288 nan 8.240 nan 0.000 0.469 71 K N 2.881 123.319 120.400 0.063 0.000 2.262 71 K HA 0.263 4.584 4.320 0.001 0.000 0.288 71 K C -1.104 175.526 176.600 0.050 0.000 1.090 71 K CA -0.351 55.989 56.287 0.088 0.000 0.918 71 K CB 0.094 32.634 32.500 0.066 0.000 1.139 71 K HN 0.520 nan 8.250 nan 0.000 0.462 72 Y N 3.219 123.526 120.300 0.012 0.000 2.486 72 Y HA 0.027 4.578 4.550 0.001 0.000 0.348 72 Y C 1.012 176.901 175.900 -0.018 0.000 1.000 72 Y CA 0.295 58.382 58.100 -0.022 0.000 1.253 72 Y CB 0.790 39.233 38.460 -0.030 0.000 1.140 72 Y HN 0.642 nan 8.280 nan 0.000 0.526 73 T N -1.470 113.057 114.554 -0.045 0.000 2.889 73 T HA 0.373 4.723 4.350 0.001 0.000 0.278 73 T C 0.686 175.364 174.700 -0.036 0.000 0.995 73 T CA -0.318 61.775 62.100 -0.012 0.000 0.966 73 T CB 1.121 69.975 68.868 -0.024 0.000 1.237 73 T HN 0.527 nan 8.240 nan 0.000 0.591 74 S N -0.536 115.178 115.700 0.023 0.000 3.402 74 S HA -0.139 4.331 4.470 0.001 0.000 0.329 74 S C 1.356 176.018 174.600 0.103 0.000 1.194 74 S CA 1.481 59.732 58.200 0.085 0.000 0.951 74 S CB -2.065 61.216 63.200 0.134 0.000 0.975 74 S HN 2.298 nan 8.310 nan 0.000 0.574 75 G N -0.062 108.781 108.800 0.072 0.000 2.153 75 G HA2 -0.321 3.640 3.960 0.001 0.000 0.252 75 G HA3 -0.321 3.640 3.960 0.001 0.000 0.252 75 G C 0.035 174.970 174.900 0.058 0.000 0.994 75 G CA 0.308 45.454 45.100 0.077 0.000 0.698 75 G HN 0.792 nan 8.290 nan 0.000 0.521 76 I N 2.717 123.288 120.570 0.001 0.000 2.517 76 I HA 0.190 4.361 4.170 0.001 0.000 0.285 76 I C -1.179 174.938 176.117 -0.000 0.000 1.106 76 I CA -1.849 59.413 61.300 -0.064 0.000 1.402 76 I CB 0.584 38.393 38.000 -0.318 0.000 1.399 76 I HN -0.041 nan 8.210 nan 0.000 0.535 77 P HA -0.093 nan 4.420 nan 0.000 0.264 77 P C -0.685 176.423 177.300 -0.320 0.000 1.183 77 P CA 0.076 63.104 63.100 -0.119 0.000 0.763 77 P CB 0.623 32.279 31.700 -0.074 0.000 0.807 78 D N 2.421 122.562 120.400 -0.432 0.000 2.479 78 D HA 0.020 4.661 4.640 0.001 0.000 0.218 78 D C 0.950 176.948 176.300 -0.503 0.000 1.131 78 D CA -0.612 52.921 54.000 -0.778 0.000 0.916 78 D CB -0.209 40.247 40.800 -0.574 0.000 1.022 78 D HN 0.319 nan 8.370 nan 0.000 0.515 79 Y N 3.488 123.359 120.300 -0.715 0.000 2.193 79 Y HA -0.284 4.266 4.550 0.001 0.000 0.285 79 Y C 1.058 176.386 175.900 -0.954 0.000 1.166 79 Y CA 1.804 59.411 58.100 -0.822 0.000 1.181 79 Y CB -0.015 37.812 38.460 -1.055 0.000 0.976 79 Y HN 0.344 nan 8.280 nan 0.000 0.520 80 F N -0.142 119.521 119.950 -0.479 0.000 2.118 80 F HA -0.032 4.496 4.527 0.001 0.000 0.293 80 F C 2.220 177.768 175.800 -0.420 0.000 1.102 80 F CA 1.210 58.846 58.000 -0.608 0.000 1.247 80 F CB -0.580 38.090 39.000 -0.550 0.000 1.017 80 F HN -0.267 nan 8.300 nan 0.000 0.475 81 K N 0.266 120.646 120.400 -0.033 0.000 2.283 81 K HA -0.152 4.168 4.320 0.001 0.000 0.202 81 K C 1.863 178.479 176.600 0.027 0.000 1.048 81 K CA 1.018 57.380 56.287 0.125 0.000 0.948 81 K CB -0.290 32.264 32.500 0.090 0.000 0.742 81 K HN 0.431 nan 8.250 nan 0.000 0.458 82 Q N -0.063 119.639 119.800 -0.163 0.000 2.230 82 Q HA -0.019 4.322 4.340 0.001 0.000 0.202 82 Q C 1.837 177.714 176.000 -0.204 0.000 0.963 82 Q CA 0.841 56.548 55.803 -0.161 0.000 0.866 82 Q CB 0.238 28.837 28.738 -0.231 0.000 0.931 82 Q HN 0.162 nan 8.270 nan 0.000 0.452 83 S N 0.268 115.751 115.700 -0.361 0.000 2.447 83 S HA -0.021 4.449 4.470 0.001 0.000 0.233 83 S C 0.373 174.843 174.600 -0.216 0.000 1.006 83 S CA 0.463 58.457 58.200 -0.344 0.000 0.957 83 S CB -0.076 62.904 63.200 -0.366 0.000 0.773 83 S HN 0.199 nan 8.310 nan 0.000 0.507 84 F N 2.248 122.235 119.950 0.062 0.000 2.444 84 F HA 0.163 4.690 4.527 0.001 0.000 0.331 84 F C -0.675 175.140 175.800 0.025 0.000 1.167 84 F CA -1.990 56.042 58.000 0.054 0.000 1.262 84 F CB 0.138 39.178 39.000 0.067 0.000 1.196 84 F HN -0.025 nan 8.300 nan 0.000 0.583 85 P HA -0.105 nan 4.420 nan 0.000 0.222 85 P C 0.794 178.231 177.300 0.228 0.000 1.153 85 P CA 1.204 64.455 63.100 0.253 0.000 0.798 85 P CB 0.203 31.979 31.700 0.125 0.000 0.796 86 E N 0.509 120.785 120.200 0.126 0.000 2.108 86 E HA -0.026 4.325 4.350 0.001 0.000 0.203 86 E C 1.515 178.159 176.600 0.074 0.000 1.022 86 E CA 1.845 58.288 56.400 0.072 0.000 0.823 86 E CB -1.033 28.681 29.700 0.024 0.000 0.744 86 E HN 0.431 nan 8.360 nan 0.000 0.456 87 G N -1.043 107.779 108.800 0.036 0.000 2.512 87 G HA2 0.039 3.999 3.960 0.001 0.000 0.210 87 G HA3 0.039 3.999 3.960 0.001 0.000 0.210 87 G C -0.454 174.428 174.900 -0.030 0.000 1.295 87 G CA -0.432 44.616 45.100 -0.087 0.000 0.934 87 G HN 0.519 nan 8.290 nan 0.000 0.554 88 F N -2.729 117.218 119.950 -0.004 0.000 2.926 88 F HA 0.875 5.402 4.527 0.001 0.000 0.321 88 F C -0.113 175.764 175.800 0.128 0.000 1.168 88 F CA -0.121 57.905 58.000 0.043 0.000 0.890 88 F CB 1.129 40.157 39.000 0.047 0.000 1.357 88 F HN 1.509 nan 8.300 nan 0.000 0.468 89 T N -1.558 113.282 114.554 0.476 0.000 2.883 89 T HA 0.780 5.131 4.350 0.001 0.000 0.296 89 T C -1.729 173.278 174.700 0.512 0.000 1.117 89 T CA -0.601 61.681 62.100 0.303 0.000 1.006 89 T CB 2.512 71.441 68.868 0.102 0.000 1.191 89 T HN 1.478 nan 8.240 nan 0.000 0.508 90 W N 0.849 122.281 121.300 0.220 0.000 3.167 90 W HA 0.697 5.358 4.660 0.001 0.000 0.324 90 W C -1.447 175.056 176.519 -0.025 0.000 1.230 90 W CA -0.974 56.425 57.345 0.089 0.000 1.184 90 W CB 1.035 30.564 29.460 0.115 0.000 1.414 90 W HN 1.054 nan 8.180 nan 0.000 0.551 91 E N 2.485 122.823 120.200 0.230 0.000 2.288 91 E HA 0.815 5.165 4.350 0.001 0.000 0.268 91 E C -1.290 175.411 176.600 0.168 0.000 0.885 91 E CA -1.143 55.318 56.400 0.102 0.000 0.767 91 E CB 3.614 33.323 29.700 0.014 0.000 1.220 91 E HN 0.562 nan 8.360 nan 0.000 0.427 92 R N 0.989 121.584 120.500 0.158 0.000 2.690 92 R HA 0.386 4.727 4.340 0.001 0.000 0.269 92 R C -1.696 174.652 176.300 0.079 0.000 1.037 92 R CA -0.426 55.741 56.100 0.112 0.000 0.877 92 R CB 2.554 32.981 30.300 0.212 0.000 1.255 92 R HN 0.662 nan 8.270 nan 0.000 0.467 93 T N 1.771 116.340 114.554 0.025 0.000 2.879 93 T HA 0.372 4.723 4.350 0.001 0.000 0.290 93 T C -1.152 173.546 174.700 -0.003 0.000 0.993 93 T CA -0.385 61.744 62.100 0.048 0.000 0.975 93 T CB 1.767 70.669 68.868 0.057 0.000 0.981 93 T HN 0.474 nan 8.240 nan 0.000 0.439 94 T N 3.728 118.303 114.554 0.034 0.000 2.758 94 T HA 0.542 4.893 4.350 0.001 0.000 0.285 94 T C -0.207 174.428 174.700 -0.109 0.000 0.981 94 T CA -0.471 61.590 62.100 -0.064 0.000 0.965 94 T CB 0.264 69.120 68.868 -0.020 0.000 0.927 94 T HN 0.310 nan 8.240 nan 0.000 0.448 95 I N 3.957 124.384 120.570 -0.239 0.000 2.328 95 I HA 0.319 4.490 4.170 0.001 0.000 0.287 95 I C -0.410 175.484 176.117 -0.372 0.000 1.012 95 I CA -0.666 60.402 61.300 -0.385 0.000 1.195 95 I CB 0.315 38.133 38.000 -0.303 0.000 1.350 95 I HN 0.541 nan 8.210 nan 0.000 0.464 96 Y N 4.051 124.136 120.300 -0.358 0.000 2.304 96 Y HA 0.115 4.665 4.550 0.001 0.000 0.327 96 Y C 1.750 177.529 175.900 -0.201 0.000 1.209 96 Y CA -0.315 57.661 58.100 -0.207 0.000 1.299 96 Y CB 0.829 39.149 38.460 -0.235 0.000 1.249 96 Y HN 0.682 nan 8.280 nan 0.000 0.519 97 E N -0.245 119.973 120.200 0.030 0.000 2.333 97 E HA -0.187 4.163 4.350 0.001 0.000 0.198 97 E C -0.021 176.581 176.600 0.003 0.000 1.007 97 E CA 1.388 57.791 56.400 0.005 0.000 0.845 97 E CB -0.175 29.542 29.700 0.028 0.000 0.766 97 E HN 0.709 nan 8.360 nan 0.000 0.507 98 D N -0.325 120.082 120.400 0.012 0.000 2.491 98 D HA 0.170 4.811 4.640 0.001 0.000 0.228 98 D C 1.118 177.387 176.300 -0.051 0.000 1.183 98 D CA 0.073 54.067 54.000 -0.010 0.000 0.827 98 D CB 0.415 41.217 40.800 0.003 0.000 0.989 98 D HN 0.299 nan 8.370 nan 0.000 0.494 99 G N -0.708 108.039 108.800 -0.089 0.000 2.195 99 G HA2 -0.156 3.805 3.960 0.001 0.000 0.246 99 G HA3 -0.156 3.805 3.960 0.001 0.000 0.246 99 G C 0.495 175.297 174.900 -0.165 0.000 0.984 99 G CA -0.034 45.018 45.100 -0.080 0.000 0.633 99 G HN 0.834 nan 8.290 nan 0.000 0.525 100 A N -0.365 122.230 122.820 -0.375 0.000 2.340 100 A HA 0.770 5.090 4.320 0.001 0.000 0.268 100 A C -0.562 176.687 177.584 -0.557 0.000 1.100 100 A CA -0.062 51.568 52.037 -0.679 0.000 0.803 100 A CB 0.518 18.454 19.000 -1.772 0.000 1.043 100 A HN 0.799 nan 8.150 nan 0.000 0.488 101 Y N 0.110 120.226 120.300 -0.306 0.000 2.406 101 Y HA 0.573 5.123 4.550 0.001 0.000 0.340 101 Y C -0.412 175.540 175.900 0.086 0.000 0.975 101 Y CA -0.470 57.603 58.100 -0.044 0.000 1.056 101 Y CB 2.222 40.671 38.460 -0.018 0.000 1.210 101 Y HN 0.649 nan 8.280 nan 0.000 0.448 102 L N 3.176 124.588 121.223 0.315 0.000 2.404 102 L HA 0.651 4.991 4.340 0.001 0.000 0.272 102 L C -1.017 175.986 176.870 0.221 0.000 0.980 102 L CA -0.148 54.883 54.840 0.320 0.000 0.836 102 L CB 1.413 43.725 42.059 0.423 0.000 1.238 102 L HN 0.637 nan 8.230 nan 0.000 0.408 103 T N 2.372 117.028 114.554 0.170 0.000 2.824 103 T HA 0.601 4.952 4.350 0.001 0.000 0.280 103 T C -0.421 174.328 174.700 0.082 0.000 0.995 103 T CA -0.319 61.849 62.100 0.113 0.000 1.009 103 T CB 1.558 70.472 68.868 0.078 0.000 0.955 103 T HN 0.571 nan 8.240 nan 0.000 0.452 104 T N 2.868 117.461 114.554 0.064 0.000 2.893 104 T HA 0.631 4.981 4.350 0.001 0.000 0.291 104 T C -0.975 173.631 174.700 -0.156 0.000 1.028 104 T CA -0.851 61.234 62.100 -0.025 0.000 0.995 104 T CB 1.933 70.820 68.868 0.033 0.000 1.051 104 T HN 0.461 nan 8.240 nan 0.000 0.470 105 Q N 2.030 121.666 119.800 -0.274 0.000 2.274 105 Q HA 0.497 4.838 4.340 0.001 0.000 0.268 105 Q C -1.508 174.201 176.000 -0.484 0.000 1.015 105 Q CA -0.578 55.033 55.803 -0.320 0.000 0.775 105 Q CB 1.574 30.212 28.738 -0.165 0.000 1.256 105 Q HN 0.564 nan 8.270 nan 0.000 0.442 106 Q N 2.601 121.961 119.800 -0.733 0.000 2.397 106 Q HA 0.439 4.780 4.340 0.001 0.000 0.275 106 Q C -1.541 174.210 176.000 -0.416 0.000 1.090 106 Q CA -0.451 54.918 55.803 -0.723 0.000 0.809 106 Q CB 2.188 30.088 28.738 -1.397 0.000 1.362 106 Q HN 0.889 nan 8.270 nan 0.000 0.431 107 E N 1.576 121.647 120.200 -0.214 0.000 2.210 107 E HA 0.487 4.838 4.350 0.001 0.000 0.266 107 E C -1.439 175.124 176.600 -0.062 0.000 0.883 107 E CA -0.367 55.970 56.400 -0.105 0.000 0.761 107 E CB 1.691 31.356 29.700 -0.058 0.000 1.156 107 E HN 0.485 nan 8.360 nan 0.000 0.412 108 T N 4.810 119.261 114.554 -0.171 0.000 2.812 108 T HA 0.400 4.750 4.350 0.001 0.000 0.282 108 T C -0.887 173.721 174.700 -0.153 0.000 0.990 108 T CA -0.800 61.192 62.100 -0.180 0.000 0.960 108 T CB 0.952 69.431 68.868 -0.648 0.000 0.948 108 T HN 0.479 nan 8.240 nan 0.000 0.438 109 K N 1.832 122.259 120.400 0.045 0.000 2.480 109 K HA 0.790 5.110 4.320 0.001 0.000 0.258 109 K C -1.712 174.951 176.600 0.105 0.000 0.990 109 K CA -1.200 55.144 56.287 0.094 0.000 0.857 109 K CB 1.774 34.304 32.500 0.051 0.000 1.384 109 K HN 0.327 nan 8.250 nan 0.000 0.446 110 L N 1.863 123.140 121.223 0.090 0.000 2.316 110 L HA 0.354 4.695 4.340 0.001 0.000 0.280 110 L C -1.301 175.549 176.870 -0.033 0.000 1.006 110 L CA -0.068 54.732 54.840 -0.065 0.000 0.836 110 L CB 1.344 43.240 42.059 -0.272 0.000 1.221 110 L HN 0.770 nan 8.230 nan 0.000 0.418 111 D N 4.655 125.030 120.400 -0.042 0.000 2.473 111 D HA 0.475 5.116 4.640 0.001 0.000 0.226 111 D C 0.821 177.099 176.300 -0.037 0.000 1.089 111 D CA 0.925 54.911 54.000 -0.023 0.000 0.883 111 D CB 1.028 41.823 40.800 -0.009 0.000 1.029 111 D HN 0.830 nan 8.370 nan 0.000 0.517 112 G N 5.287 114.067 108.800 -0.033 0.000 2.601 112 G HA2 -0.386 3.574 3.960 0.001 0.000 0.306 112 G HA3 -0.386 3.574 3.960 0.001 0.000 0.306 112 G C 0.778 175.644 174.900 -0.057 0.000 1.172 112 G CA 0.498 45.577 45.100 -0.034 0.000 0.966 112 G HN 0.547 nan 8.290 nan 0.000 0.542 113 N N -0.305 118.361 118.700 -0.056 0.000 2.235 113 N HA 0.367 5.108 4.740 0.001 0.000 0.231 113 N C -0.392 175.067 175.510 -0.085 0.000 1.177 113 N CA 0.641 53.649 53.050 -0.070 0.000 0.874 113 N CB 0.358 38.818 38.487 -0.045 0.000 1.097 113 N HN 0.791 nan 8.380 nan 0.000 0.518 114 C N 0.906 120.152 119.300 -0.090 0.000 2.345 114 C HA 0.543 5.004 4.460 0.001 0.000 0.323 114 C C -0.187 174.722 174.990 -0.134 0.000 1.276 114 C CA -1.062 57.894 59.018 -0.104 0.000 1.543 114 C CB -0.735 26.959 27.740 -0.077 0.000 2.211 114 C HN 0.252 nan 8.230 nan 0.000 0.493 115 L N 6.180 127.292 121.223 -0.184 0.000 2.305 115 L HA 0.520 4.860 4.340 0.001 0.000 0.281 115 L C -0.319 176.372 176.870 -0.298 0.000 1.085 115 L CA -0.164 54.547 54.840 -0.215 0.000 0.813 115 L CB 1.409 43.329 42.059 -0.232 0.000 1.157 115 L HN 0.460 nan 8.230 nan 0.000 0.436 116 V N 4.565 124.388 119.914 -0.150 0.000 2.409 116 V HA 0.357 4.477 4.120 0.001 0.000 0.291 116 V C -0.663 175.497 176.094 0.110 0.000 1.020 116 V CA -0.539 61.716 62.300 -0.075 0.000 0.848 116 V CB 1.342 33.197 31.823 0.055 0.000 0.990 116 V HN 0.446 nan 8.190 nan 0.000 0.430 117 Y N 3.446 123.791 120.300 0.076 0.000 2.331 117 Y HA 0.498 5.049 4.550 0.001 0.000 0.338 117 Y C 0.494 176.462 175.900 0.114 0.000 0.992 117 Y CA -0.999 57.146 58.100 0.075 0.000 1.121 117 Y CB 1.725 40.239 38.460 0.089 0.000 1.184 117 Y HN 0.514 nan 8.280 nan 0.000 0.469 118 N N 5.028 123.856 118.700 0.213 0.000 2.442 118 N HA 0.471 5.211 4.740 0.001 0.000 0.274 118 N C -1.253 174.271 175.510 0.024 0.000 1.002 118 N CA -0.343 52.793 53.050 0.143 0.000 0.910 118 N CB 2.078 40.608 38.487 0.072 0.000 1.244 118 N HN 0.588 nan 8.380 nan 0.000 0.492 119 I N 1.482 122.077 120.570 0.041 0.000 2.474 119 I HA 0.386 4.557 4.170 0.001 0.000 0.294 119 I C -0.064 176.030 176.117 -0.037 0.000 1.005 119 I CA -0.648 60.625 61.300 -0.046 0.000 1.113 119 I CB 1.908 39.912 38.000 0.007 0.000 1.289 119 I HN 0.051 nan 8.210 nan 0.000 0.436 120 K N 6.581 126.928 120.400 -0.089 0.000 2.345 120 K HA 0.744 5.065 4.320 0.001 0.000 0.255 120 K C -1.255 175.314 176.600 -0.051 0.000 0.934 120 K CA -0.519 55.729 56.287 -0.065 0.000 0.801 120 K CB 2.643 35.100 32.500 -0.071 0.000 1.137 120 K HN 0.464 nan 8.250 nan 0.000 0.424 121 I N 3.617 124.172 120.570 -0.024 0.000 2.647 121 I HA 0.425 4.595 4.170 0.001 0.000 0.295 121 I C -1.125 175.015 176.117 0.037 0.000 1.078 121 I CA -0.913 60.406 61.300 0.032 0.000 1.048 121 I CB 1.918 39.990 38.000 0.122 0.000 1.239 121 I HN 0.348 nan 8.210 nan 0.000 0.421 122 L N 4.768 126.037 121.223 0.076 0.000 2.441 122 L HA 0.651 4.992 4.340 0.001 0.000 0.270 122 L C -0.260 176.699 176.870 0.147 0.000 0.973 122 L CA -0.423 54.471 54.840 0.090 0.000 0.842 122 L CB 1.966 44.060 42.059 0.059 0.000 1.239 122 L HN 0.707 nan 8.230 nan 0.000 0.406 123 G N 1.607 110.517 108.800 0.183 0.000 2.482 123 G HA2 0.730 4.691 3.960 0.001 0.000 0.317 123 G HA3 0.730 4.691 3.960 0.001 0.000 0.317 123 G C -0.813 174.265 174.900 0.297 0.000 1.241 123 G CA -0.531 44.747 45.100 0.296 0.000 0.967 123 G HN 0.795 nan 8.290 nan 0.000 0.482 124 C N -0.021 119.483 119.300 0.341 0.000 3.318 124 C HA 0.733 5.194 4.460 0.001 0.000 0.322 124 C C 0.280 175.387 174.990 0.194 0.000 1.398 124 C CA -1.077 58.092 59.018 0.252 0.000 1.339 124 C CB 1.293 29.119 27.740 0.144 0.000 1.668 124 C HN 0.814 nan 8.230 nan 0.000 0.462 125 N N -0.935 117.861 118.700 0.159 0.000 2.714 125 N HA -0.184 4.557 4.740 0.001 0.000 0.250 125 N C -0.787 174.736 175.510 0.022 0.000 1.117 125 N CA 1.137 54.242 53.050 0.091 0.000 0.719 125 N CB -1.623 36.917 38.487 0.089 0.000 1.081 125 N HN 0.790 nan 8.380 nan 0.000 0.557 126 F N 1.912 121.854 119.950 -0.012 0.000 2.506 126 F HA 0.206 4.734 4.527 0.001 0.000 0.371 126 F C -1.230 174.549 175.800 -0.036 0.000 1.078 126 F CA -1.704 56.252 58.000 -0.073 0.000 1.195 126 F CB 0.350 39.259 39.000 -0.151 0.000 1.099 126 F HN -0.088 nan 8.300 nan 0.000 0.548 127 P HA -0.017 nan 4.420 nan 0.000 0.263 127 P C -2.063 175.286 177.300 0.082 0.000 1.195 127 P CA -1.069 62.074 63.100 0.071 0.000 0.762 127 P CB 0.587 32.309 31.700 0.036 0.000 0.799 128 P HA -0.145 nan 4.420 nan 0.000 0.220 128 P C 0.602 177.928 177.300 0.043 0.000 1.148 128 P CA 1.308 64.444 63.100 0.060 0.000 0.803 128 P CB 0.198 31.931 31.700 0.055 0.000 0.782 129 N N -0.322 118.400 118.700 0.037 0.000 2.270 129 N HA 0.085 4.825 4.740 0.001 0.000 0.198 129 N C 1.176 176.700 175.510 0.023 0.000 1.117 129 N CA 0.192 53.258 53.050 0.026 0.000 0.845 129 N CB 0.321 38.821 38.487 0.022 0.000 0.980 129 N HN 0.140 nan 8.380 nan 0.000 0.486 130 G N 1.723 110.541 108.800 0.031 0.000 2.599 130 G HA2 0.166 4.126 3.960 0.001 0.000 0.264 130 G HA3 0.166 4.126 3.960 0.001 0.000 0.264 130 G C -1.142 173.767 174.900 0.015 0.000 1.200 130 G CA -0.797 44.318 45.100 0.025 0.000 0.896 130 G HN -0.048 nan 8.290 nan 0.000 0.536 131 P HA -0.070 nan 4.420 nan 0.000 0.218 131 P C 1.191 178.478 177.300 -0.022 0.000 1.149 131 P CA 0.386 63.477 63.100 -0.015 0.000 0.817 131 P CB 0.085 31.767 31.700 -0.029 0.000 0.785 135 K N 1.008 121.403 120.400 -0.008 0.000 3.077 135 K HA -0.206 4.115 4.320 0.001 0.000 0.264 135 K C 0.034 176.624 176.600 -0.017 0.000 1.008 135 K CA 0.893 57.174 56.287 -0.011 0.000 0.740 135 K CB -0.980 31.513 32.500 -0.013 0.000 1.273 135 K HN 0.121 nan 8.250 nan 0.000 0.477 136 K N 0.921 121.305 120.400 -0.027 0.000 2.699 136 K HA 0.041 4.362 4.320 0.001 0.000 0.210 136 K C 0.245 176.811 176.600 -0.058 0.000 1.076 136 K CA 0.130 56.397 56.287 -0.035 0.000 1.109 136 K CB 0.781 33.264 32.500 -0.029 0.000 0.862 136 K HN 0.377 nan 8.250 nan 0.000 0.470 137 T N -2.120 112.392 114.554 -0.071 0.000 2.945 137 T HA 0.299 4.649 4.350 0.001 0.000 0.286 137 T C 0.291 174.931 174.700 -0.100 0.000 1.025 137 T CA -0.790 61.239 62.100 -0.118 0.000 1.039 137 T CB 1.708 70.470 68.868 -0.177 0.000 1.068 137 T HN 0.067 nan 8.240 nan 0.000 0.497 138 Q N 0.726 120.451 119.800 -0.125 0.000 2.333 138 Q HA 0.489 4.830 4.340 0.001 0.000 0.365 138 Q C 0.414 176.369 176.000 -0.076 0.000 0.882 138 Q CA -0.703 55.055 55.803 -0.076 0.000 1.124 138 Q CB 0.865 29.566 28.738 -0.062 0.000 1.345 138 Q HN 1.319 nan 8.270 nan 0.000 0.409 139 G N 0.472 109.193 108.800 -0.132 0.000 2.699 139 G HA2 -0.208 3.752 3.960 0.001 0.000 0.686 139 G HA3 -0.208 3.752 3.960 0.001 0.000 0.686 139 G C -1.210 173.588 174.900 -0.171 0.000 1.301 139 G CA -1.090 43.953 45.100 -0.095 0.000 0.816 139 G HN 0.254 nan 8.290 nan 0.000 0.595 140 W N 0.164 121.513 121.300 0.082 0.000 2.375 140 W HA 0.634 5.295 4.660 0.001 0.000 0.336 140 W C 0.616 177.177 176.519 0.069 0.000 1.160 140 W CA -0.270 57.126 57.345 0.086 0.000 1.266 140 W CB 1.079 30.591 29.460 0.086 0.000 1.195 140 W HN 0.805 nan 8.180 nan 0.000 0.599 141 E N 2.995 123.413 120.200 0.365 0.000 2.314 141 E HA 0.331 4.682 4.350 0.001 0.000 0.262 141 E C -2.016 174.691 176.600 0.177 0.000 1.093 141 E CA -1.910 54.624 56.400 0.223 0.000 0.908 141 E CB 0.460 30.281 29.700 0.203 0.000 1.091 141 E HN -0.028 nan 8.360 nan 0.000 0.425 142 P HA 0.064 nan 4.420 nan 0.000 0.271 142 P C -0.514 176.813 177.300 0.045 0.000 1.233 142 P CA -0.342 62.774 63.100 0.027 0.000 0.789 142 P CB 0.391 32.090 31.700 -0.003 0.000 0.951 143 C N -0.948 118.373 119.300 0.034 0.000 3.213 143 C HA 0.784 5.244 4.460 0.001 0.000 0.319 143 C C -0.590 174.419 174.990 0.033 0.000 1.386 143 C CA -0.808 58.233 59.018 0.037 0.000 1.494 143 C CB 1.302 29.061 27.740 0.032 0.000 1.905 143 C HN 0.766 nan 8.230 nan 0.000 0.456 144 C N 1.703 121.019 119.300 0.026 0.000 2.383 144 C HA 0.704 5.164 4.460 0.001 0.000 0.330 144 C C -0.161 174.864 174.990 0.059 0.000 1.168 144 C CA 0.174 59.217 59.018 0.042 0.000 1.374 144 C CB -0.286 27.472 27.740 0.030 0.000 2.014 144 C HN 1.116 nan 8.230 nan 0.000 0.439 148 Y N -1.799 118.302 120.300 -0.332 0.000 2.581 148 Y HA 0.627 5.178 4.550 0.001 0.000 0.337 148 Y C -0.312 175.535 175.900 -0.089 0.000 1.108 148 Y CA -1.218 56.805 58.100 -0.128 0.000 1.033 148 Y CB 1.214 39.725 38.460 0.085 0.000 1.318 148 Y HN 0.538 nan 8.280 nan 0.000 0.459 149 T N 0.292 114.874 114.554 0.046 0.000 2.899 149 T HA 0.716 5.067 4.350 0.001 0.000 0.284 149 T C -0.512 174.229 174.700 0.069 0.000 1.004 149 T CA -0.729 61.349 62.100 -0.037 0.000 1.043 149 T CB 1.745 70.600 68.868 -0.020 0.000 1.013 149 T HN 1.006 nan 8.240 nan 0.000 0.518 150 R N 0.876 121.379 120.500 0.005 0.000 2.647 150 R HA 0.270 4.611 4.340 0.001 0.000 0.260 150 R C -1.457 174.848 176.300 0.010 0.000 1.154 150 R CA -0.363 55.766 56.100 0.048 0.000 1.029 150 R CB 0.806 31.168 30.300 0.104 0.000 1.262 150 R HN 0.782 nan 8.270 nan 0.000 0.437 151 D N 3.151 123.562 120.400 0.019 0.000 2.751 151 D HA -0.184 4.457 4.640 0.001 0.000 0.233 151 D C 0.800 177.104 176.300 0.008 0.000 1.149 151 D CA 2.249 56.256 54.000 0.013 0.000 0.682 151 D CB -1.076 39.732 40.800 0.012 0.000 1.068 151 D HN 1.090 nan 8.370 nan 0.000 0.429 152 G N -2.345 106.459 108.800 0.006 0.000 2.184 152 G HA2 -0.240 3.721 3.960 0.001 0.000 0.264 152 G HA3 -0.240 3.721 3.960 0.001 0.000 0.264 152 G C 0.490 175.396 174.900 0.010 0.000 0.975 152 G CA 1.222 46.329 45.100 0.012 0.000 0.642 152 G HN 1.284 nan 8.290 nan 0.000 0.536 153 V N -2.548 117.346 119.914 -0.034 0.000 3.166 153 V HA 0.922 5.043 4.120 0.001 0.000 0.317 153 V C 0.146 176.076 176.094 -0.274 0.000 1.136 153 V CA -1.440 60.808 62.300 -0.087 0.000 1.035 153 V CB 2.038 33.842 31.823 -0.032 0.000 1.110 153 V HN 0.759 nan 8.190 nan 0.000 0.450 154 L N 1.491 122.398 121.223 -0.527 0.000 2.295 154 L HA 0.763 5.103 4.340 0.001 0.000 0.285 154 L C -0.278 176.409 176.870 -0.304 0.000 1.035 154 L CA 0.304 54.792 54.840 -0.586 0.000 0.806 154 L CB 0.698 42.092 42.059 -1.108 0.000 1.214 154 L HN 0.996 nan 8.230 nan 0.000 0.426 155 C N 2.741 121.778 119.300 -0.439 0.000 2.470 155 C HA 0.991 5.451 4.460 0.001 0.000 0.341 155 C C 0.494 175.132 174.990 -0.586 0.000 1.190 155 C CA -0.493 58.214 59.018 -0.517 0.000 1.904 155 C CB 1.142 28.448 27.740 -0.722 0.000 2.354 155 C HN 0.998 nan 8.230 nan 0.000 0.509 156 G N 0.702 109.283 108.800 -0.365 0.000 2.733 156 G HA2 0.641 4.601 3.960 0.001 0.000 0.297 156 G HA3 0.641 4.601 3.960 0.001 0.000 0.297 156 G C -2.105 172.746 174.900 -0.083 0.000 1.422 156 G CA -0.236 44.750 45.100 -0.189 0.000 0.942 156 G HN 0.687 nan 8.290 nan 0.000 0.510 157 Q N -0.008 119.817 119.800 0.042 0.000 2.331 157 Q HA 0.677 5.017 4.340 0.001 0.000 0.272 157 Q C -1.231 174.828 176.000 0.098 0.000 1.062 157 Q CA -0.733 55.151 55.803 0.135 0.000 0.806 157 Q CB 2.953 31.869 28.738 0.296 0.000 1.312 157 Q HN 0.543 nan 8.270 nan 0.000 0.431 158 T N 1.810 116.426 114.554 0.104 0.000 2.912 158 T HA 0.571 4.922 4.350 0.001 0.000 0.299 158 T C -0.505 174.225 174.700 0.050 0.000 1.052 158 T CA -0.599 61.522 62.100 0.035 0.000 0.996 158 T CB 1.215 70.049 68.868 -0.057 0.000 1.070 158 T HN 0.328 nan 8.240 nan 0.000 0.465 162 L N 2.684 123.961 121.223 0.089 0.000 2.292 162 L HA 0.375 4.715 4.340 0.001 0.000 0.284 162 L C 0.278 177.057 176.870 -0.150 0.000 1.065 162 L CA -0.506 54.129 54.840 -0.341 0.000 0.806 162 L CB 1.361 43.055 42.059 -0.608 0.000 1.175 162 L HN 0.756 nan 8.230 nan 0.000 0.431 163 K N 2.841 123.125 120.400 -0.194 0.000 2.322 163 K HA 0.275 4.595 4.320 0.001 0.000 0.283 163 K C -0.813 175.646 176.600 -0.235 0.000 1.042 163 K CA -0.517 55.604 56.287 -0.276 0.000 0.958 163 K CB 0.836 33.225 32.500 -0.185 0.000 0.984 163 K HN 0.523 nan 8.250 nan 0.000 0.473 164 C N 1.627 120.783 119.300 -0.241 0.000 2.397 164 C HA 0.354 4.815 4.460 0.001 0.000 0.343 164 C C 1.945 176.862 174.990 -0.122 0.000 1.188 164 C CA -0.619 58.309 59.018 -0.150 0.000 1.992 164 C CB 1.091 28.764 27.740 -0.112 0.000 2.358 164 C HN 0.998 nan 8.230 nan 0.000 0.518 165 A N 0.828 123.598 122.820 -0.083 0.000 1.986 165 A HA -0.182 4.139 4.320 0.001 0.000 0.220 165 A C 1.715 179.265 177.584 -0.056 0.000 1.171 165 A CA 1.951 53.951 52.037 -0.061 0.000 0.640 165 A CB -0.403 18.571 19.000 -0.043 0.000 0.811 165 A HN 0.937 nan 8.150 nan 0.000 0.451 166 D N -1.623 118.744 120.400 -0.056 0.000 2.310 166 D HA 0.097 4.737 4.640 0.001 0.000 0.212 166 D C 1.585 177.855 176.300 -0.050 0.000 0.965 166 D CA 1.451 55.425 54.000 -0.043 0.000 0.879 166 D CB 0.051 40.831 40.800 -0.033 0.000 0.921 166 D HN 0.652 nan 8.370 nan 0.000 0.510 167 G N 0.336 109.085 108.800 -0.085 0.000 2.238 167 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 167 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 167 G C 0.537 175.357 174.900 -0.134 0.000 0.996 167 G CA -0.257 44.785 45.100 -0.096 0.000 0.632 167 G HN 0.186 nan 8.290 nan 0.000 0.503 168 N N 0.689 119.329 118.700 -0.100 0.000 2.317 168 N HA 0.357 5.097 4.740 0.001 0.000 0.245 168 N C -0.425 174.976 175.510 -0.181 0.000 1.294 168 N CA 0.311 53.330 53.050 -0.051 0.000 0.924 168 N CB 0.141 38.624 38.487 -0.007 0.000 1.186 168 N HN 0.411 nan 8.380 nan 0.000 0.495 169 H N 0.406 119.479 119.070 0.004 0.000 2.600 169 H HA 0.287 4.843 4.556 0.001 0.000 0.357 169 H C -0.774 174.566 175.328 0.020 0.000 1.106 169 H CA -0.667 55.386 56.048 0.007 0.000 1.193 169 H CB 2.229 32.004 29.762 0.022 0.000 1.594 169 H HN 0.239 nan 8.280 nan 0.000 0.526 170 L N 3.586 124.881 121.223 0.120 0.000 2.276 170 L HA 0.230 4.570 4.340 0.001 0.000 0.286 170 L C 0.426 177.401 176.870 0.175 0.000 1.024 170 L CA -0.312 54.602 54.840 0.123 0.000 0.826 170 L CB 0.806 42.924 42.059 0.099 0.000 1.211 170 L HN 0.686 nan 8.230 nan 0.000 0.422 171 T N 1.990 116.631 114.554 0.145 0.000 2.918 171 T HA 0.728 5.079 4.350 0.001 0.000 0.283 171 T C 0.167 174.896 174.700 0.049 0.000 1.001 171 T CA -0.174 61.997 62.100 0.117 0.000 1.041 171 T CB 1.175 70.079 68.868 0.060 0.000 1.028 171 T HN 0.961 nan 8.240 nan 0.000 0.511 172 C N 0.839 120.125 119.300 -0.024 0.000 3.291 172 C HA 0.848 5.308 4.460 0.001 0.000 0.316 172 C C -1.209 173.729 174.990 -0.087 0.000 1.391 172 C CA -1.017 57.869 59.018 -0.219 0.000 1.394 172 C CB 0.715 28.024 27.740 -0.717 0.000 1.744 172 C HN 1.217 nan 8.230 nan 0.000 0.461 173 H N 0.719 119.648 119.070 -0.235 0.000 2.744 173 H HA 0.796 5.352 4.556 0.001 0.000 0.339 173 H C -1.691 173.546 175.328 -0.151 0.000 1.004 173 H CA -0.848 55.111 56.048 -0.149 0.000 1.257 173 H CB 1.000 30.703 29.762 -0.099 0.000 1.552 173 H HN 0.693 nan 8.280 nan 0.000 0.522 174 L N 5.497 126.741 121.223 0.037 0.000 2.295 174 L HA 0.534 4.875 4.340 0.001 0.000 0.285 174 L C 0.179 176.939 176.870 -0.183 0.000 1.035 174 L CA -0.226 54.534 54.840 -0.133 0.000 0.806 174 L CB 1.214 43.190 42.059 -0.138 0.000 1.214 174 L HN 0.560 nan 8.230 nan 0.000 0.426 175 R N 1.954 122.313 120.500 -0.235 0.000 2.388 175 R HA 0.673 5.014 4.340 0.001 0.000 0.314 175 R C -0.960 175.243 176.300 -0.161 0.000 0.959 175 R CA -0.510 55.472 56.100 -0.195 0.000 0.851 175 R CB 1.623 31.780 30.300 -0.237 0.000 1.168 175 R HN 0.551 nan 8.270 nan 0.000 0.472 176 T N 0.876 115.304 114.554 -0.210 0.000 2.908 176 T HA 0.450 4.800 4.350 0.001 0.000 0.290 176 T C -0.264 174.198 174.700 -0.397 0.000 1.034 176 T CA -0.571 61.324 62.100 -0.340 0.000 1.010 176 T CB 2.161 70.662 68.868 -0.611 0.000 1.068 176 T HN 0.282 nan 8.240 nan 0.000 0.481 177 T N 2.473 116.799 114.554 -0.381 0.000 2.847 177 T HA 0.466 4.817 4.350 0.001 0.000 0.291 177 T C -1.272 173.276 174.700 -0.252 0.000 0.998 177 T CA -0.479 61.460 62.100 -0.268 0.000 0.967 177 T CB 0.262 69.065 68.868 -0.108 0.000 0.954 177 T HN 0.424 nan 8.240 nan 0.000 0.441 178 Y N 2.339 122.642 120.300 0.004 0.000 2.320 178 Y HA 0.543 5.094 4.550 0.001 0.000 0.334 178 Y C 1.019 177.009 175.900 0.149 0.000 1.055 178 Y CA -0.976 57.209 58.100 0.141 0.000 1.143 178 Y CB 1.091 39.603 38.460 0.087 0.000 1.193 178 Y HN 0.280 nan 8.280 nan 0.000 0.477 179 R N 1.928 122.670 120.500 0.403 0.000 2.371 179 R HA 0.320 4.661 4.340 0.001 0.000 0.312 179 R C -0.549 175.931 176.300 0.300 0.000 0.980 179 R CA -0.623 55.662 56.100 0.308 0.000 0.867 179 R CB 1.759 32.175 30.300 0.193 0.000 1.163 179 R HN 0.614 nan 8.270 nan 0.000 0.492 180 S N 1.593 117.405 115.700 0.187 0.000 2.564 180 S HA 0.055 4.526 4.470 0.001 0.000 0.278 180 S C 0.950 175.562 174.600 0.019 0.000 1.333 180 S CA -0.220 57.941 58.200 -0.065 0.000 1.048 180 S CB 0.701 63.612 63.200 -0.482 0.000 0.900 180 S HN 0.575 nan 8.310 nan 0.000 0.505 181 K N 2.100 122.517 120.400 0.028 0.000 2.486 181 K HA 0.062 4.383 4.320 0.001 0.000 0.194 181 K C 0.573 177.167 176.600 -0.010 0.000 1.033 181 K CA 0.410 56.711 56.287 0.022 0.000 1.004 181 K CB 0.097 32.613 32.500 0.027 0.000 0.798 181 K HN 0.470 nan 8.250 nan 0.000 0.495 182 K N 0.966 121.335 120.400 -0.052 0.000 2.143 182 K HA 0.289 4.609 4.320 0.001 0.000 0.272 182 K C -0.826 175.744 176.600 -0.050 0.000 1.001 182 K CA -0.470 55.782 56.287 -0.058 0.000 0.915 182 K CB 1.217 33.657 32.500 -0.098 0.000 1.047 182 K HN -0.066 nan 8.250 nan 0.000 0.458 183 A N 3.158 125.961 122.820 -0.029 0.000 2.548 183 A HA 0.194 4.515 4.320 0.001 0.000 0.247 183 A C 1.270 178.841 177.584 -0.022 0.000 1.067 183 A CA 0.724 52.752 52.037 -0.015 0.000 0.757 183 A CB 0.042 19.037 19.000 -0.009 0.000 0.996 183 A HN 0.993 nan 8.150 nan 0.000 0.504 184 A N 3.501 126.320 122.820 -0.003 0.000 1.985 184 A HA -0.305 4.016 4.320 0.001 0.000 0.223 184 A C 2.056 179.639 177.584 -0.002 0.000 1.189 184 A CA 2.425 54.468 52.037 0.010 0.000 0.658 184 A CB -0.676 18.346 19.000 0.036 0.000 0.820 184 A HN 1.025 nan 8.150 nan 0.000 0.464 185 K N -0.478 119.920 120.400 -0.003 0.000 2.113 185 K HA 0.004 4.324 4.320 0.001 0.000 0.208 185 K C 1.627 178.219 176.600 -0.013 0.000 1.047 185 K CA 1.497 57.782 56.287 -0.004 0.000 0.928 185 K CB -0.569 31.930 32.500 -0.002 0.000 0.716 185 K HN 0.353 nan 8.250 nan 0.000 0.446 186 A N 1.332 124.138 122.820 -0.024 0.000 2.261 186 A HA 0.188 4.509 4.320 0.001 0.000 0.208 186 A C 0.125 177.677 177.584 -0.053 0.000 1.223 186 A CA 0.063 52.080 52.037 -0.033 0.000 0.833 186 A CB -0.164 18.816 19.000 -0.034 0.000 0.830 186 A HN 0.158 nan 8.150 nan 0.000 0.483 187 L N -2.177 119.014 121.223 -0.054 0.000 2.333 187 L HA 0.698 5.039 4.340 0.001 0.000 0.263 187 L C 0.461 177.309 176.870 -0.037 0.000 1.014 187 L CA -0.209 54.586 54.840 -0.076 0.000 0.820 187 L CB 0.679 42.663 42.059 -0.123 0.000 1.352 187 L HN 0.392 nan 8.230 nan 0.000 0.421 191 P HA 0.342 nan 4.420 nan 0.000 0.282 191 P C -0.444 177.066 177.300 0.350 0.000 1.287 191 P CA -0.503 62.739 63.100 0.237 0.000 0.792 191 P CB 0.717 32.573 31.700 0.259 0.000 1.163 192 F N 2.218 122.273 119.950 0.176 0.000 2.607 192 F HA 0.122 4.650 4.527 0.001 0.000 0.374 192 F C 0.860 176.760 175.800 0.167 0.000 1.104 192 F CA 1.029 59.089 58.000 0.099 0.000 1.296 192 F CB 0.179 39.177 39.000 -0.003 0.000 1.085 192 F HN 0.429 nan 8.300 nan 0.000 0.584 193 H N 3.315 121.956 119.070 -0.715 0.000 2.883 193 H HA 0.428 4.985 4.556 0.001 0.000 0.277 193 H C -1.905 172.873 175.328 -0.917 0.000 1.451 193 H CA -1.212 54.517 56.048 -0.531 0.000 1.157 193 H CB 0.615 30.203 29.762 -0.291 0.000 1.851 193 H HN 0.489 nan 8.280 nan 0.000 0.566 194 F N -0.204 119.630 119.950 -0.193 0.000 2.618 194 F HA 0.608 5.135 4.527 0.001 0.000 0.332 194 F C 0.347 176.032 175.800 -0.193 0.000 1.061 194 F CA -0.918 56.945 58.000 -0.229 0.000 0.974 194 F CB 2.272 41.225 39.000 -0.079 0.000 1.310 194 F HN 0.533 nan 8.300 nan 0.000 0.491 195 S N 0.791 116.508 115.700 0.029 0.000 2.750 195 S HA 0.324 4.795 4.470 0.001 0.000 0.276 195 S C -1.706 172.887 174.600 -0.011 0.000 1.165 195 S CA -0.841 57.323 58.200 -0.059 0.000 1.047 195 S CB 0.365 63.475 63.200 -0.150 0.000 1.056 195 S HN 0.512 nan 8.310 nan 0.000 0.481 196 D N 2.910 123.307 120.400 -0.005 0.000 2.304 196 D HA 0.313 4.954 4.640 0.001 0.000 0.247 196 D C -0.361 175.976 176.300 0.061 0.000 1.089 196 D CA 0.393 54.402 54.000 0.016 0.000 0.910 196 D CB 0.984 41.780 40.800 -0.007 0.000 1.199 196 D HN 0.679 nan 8.370 nan 0.000 0.426 197 H N 0.590 119.630 119.070 -0.050 0.000 2.856 197 H HA 0.359 4.915 4.556 0.001 0.000 0.355 197 H C -1.319 173.998 175.328 -0.018 0.000 1.079 197 H CA -0.782 55.236 56.048 -0.052 0.000 1.240 197 H CB 1.193 30.900 29.762 -0.092 0.000 1.701 197 H HN 0.235 nan 8.280 nan 0.000 0.527 198 R N 6.276 126.426 120.500 -0.583 0.000 2.487 198 R HA 0.318 4.659 4.340 0.001 0.000 0.288 198 R C -3.058 172.968 176.300 -0.457 0.000 1.394 198 R CA -1.886 53.977 56.100 -0.395 0.000 1.155 198 R CB 1.047 31.260 30.300 -0.145 0.000 1.156 198 R HN 0.460 nan 8.270 nan 0.000 0.553 199 P HA 0.202 nan 4.420 nan 0.000 0.285 199 P C -1.226 176.126 177.300 0.087 0.000 1.259 199 P CA -0.122 62.915 63.100 -0.104 0.000 0.794 199 P CB 1.546 33.285 31.700 0.065 0.000 0.940 200 E N 2.342 122.630 120.200 0.148 0.000 2.331 200 E HA 0.493 4.843 4.350 0.001 0.000 0.275 200 E C -0.738 175.997 176.600 0.225 0.000 0.895 200 E CA -0.762 55.736 56.400 0.165 0.000 0.753 200 E CB 2.295 32.056 29.700 0.100 0.000 1.216 200 E HN 0.404 nan 8.360 nan 0.000 0.434 201 I N 3.030 123.725 120.570 0.208 0.000 2.354 201 I HA 0.108 4.278 4.170 0.001 0.000 0.286 201 I C 0.949 177.165 176.117 0.164 0.000 1.007 201 I CA -0.445 60.994 61.300 0.232 0.000 1.167 201 I CB 1.452 39.606 38.000 0.258 0.000 1.320 201 I HN 0.442 nan 8.210 nan 0.000 0.458 202 V N 2.466 122.476 119.914 0.160 0.000 3.621 202 V HA 0.344 4.464 4.120 0.001 0.000 0.285 202 V C 0.421 176.550 176.094 0.059 0.000 1.346 202 V CA 0.329 62.671 62.300 0.071 0.000 1.104 202 V CB -0.292 31.520 31.823 -0.018 0.000 0.913 202 V HN 0.736 nan 8.190 nan 0.000 0.432 203 K N 0.258 120.706 120.400 0.079 0.000 2.561 203 K HA 0.638 4.959 4.320 0.001 0.000 0.254 203 K C -2.174 174.398 176.600 -0.047 0.000 0.942 203 K CA -0.481 55.815 56.287 0.014 0.000 0.818 203 K CB 2.954 35.461 32.500 0.011 0.000 1.306 203 K HN 0.013 nan 8.250 nan 0.000 0.435 204 V N 3.000 122.837 119.914 -0.129 0.000 2.588 204 V HA 0.597 4.718 4.120 0.001 0.000 0.304 204 V C -0.537 175.373 176.094 -0.307 0.000 1.042 204 V CA -0.428 61.670 62.300 -0.337 0.000 0.877 204 V CB 1.516 33.184 31.823 -0.259 0.000 0.996 204 V HN 0.987 nan 8.190 nan 0.000 0.425 205 S N 1.980 117.439 115.700 -0.402 0.000 2.752 205 S HA 0.645 5.116 4.470 0.001 0.000 0.284 205 S C -0.426 174.009 174.600 -0.274 0.000 1.189 205 S CA -0.704 57.338 58.200 -0.264 0.000 0.835 205 S CB 1.703 64.796 63.200 -0.178 0.000 1.192 205 S HN 0.782 nan 8.310 nan 0.000 0.506 206 E N 0.946 121.041 120.200 -0.176 0.000 2.297 206 E HA -0.267 4.083 4.350 0.001 0.000 0.228 206 E C -0.217 176.295 176.600 -0.145 0.000 1.213 206 E CA 0.736 57.052 56.400 -0.140 0.000 0.712 206 E CB -2.255 27.367 29.700 -0.130 0.000 1.202 206 E HN 0.818 nan 8.360 nan 0.000 0.376 207 N N -1.120 117.496 118.700 -0.139 0.000 2.754 207 N HA -0.252 4.489 4.740 0.001 0.000 0.248 207 N C 0.542 175.964 175.510 -0.148 0.000 1.093 207 N CA 0.635 53.615 53.050 -0.118 0.000 0.699 207 N CB -0.952 37.488 38.487 -0.077 0.000 1.016 207 N HN 0.852 nan 8.380 nan 0.000 0.552 208 G N -1.039 107.611 108.800 -0.251 0.000 2.198 208 G HA2 -0.305 3.656 3.960 0.001 0.000 0.257 208 G HA3 -0.305 3.656 3.960 0.001 0.000 0.257 208 G C 0.547 175.259 174.900 -0.313 0.000 1.042 208 G CA 1.098 46.004 45.100 -0.322 0.000 0.791 208 G HN 0.924 nan 8.290 nan 0.000 0.502 209 T N -3.492 110.848 114.554 -0.356 0.000 3.003 209 T HA 0.603 4.954 4.350 0.001 0.000 0.261 209 T C 0.304 174.870 174.700 -0.224 0.000 1.003 209 T CA 0.526 62.533 62.100 -0.155 0.000 0.917 209 T CB 0.705 69.535 68.868 -0.064 0.000 1.084 209 T HN 0.999 nan 8.240 nan 0.000 0.522 210 L N 1.553 122.447 121.223 -0.549 0.000 2.406 210 L HA 0.751 5.091 4.340 0.001 0.000 0.272 210 L C -2.088 174.366 176.870 -0.694 0.000 0.980 210 L CA -1.273 53.330 54.840 -0.395 0.000 0.831 210 L CB 1.389 43.309 42.059 -0.231 0.000 1.253 210 L HN 0.123 nan 8.230 nan 0.000 0.406 211 F N 2.662 122.439 119.950 -0.289 0.000 2.507 211 F HA 0.452 4.980 4.527 0.001 0.000 0.325 211 F C 0.210 175.941 175.800 -0.115 0.000 1.116 211 F CA -0.677 57.160 58.000 -0.271 0.000 0.930 211 F CB 1.801 40.465 39.000 -0.559 0.000 1.146 211 F HN 0.428 nan 8.300 nan 0.000 0.447 212 E N 3.393 123.661 120.200 0.113 0.000 2.044 212 E HA 0.173 4.524 4.350 0.001 0.000 0.282 212 E C -0.953 175.778 176.600 0.219 0.000 1.031 212 E CA -0.336 56.142 56.400 0.130 0.000 0.824 212 E CB 0.838 30.626 29.700 0.148 0.000 1.076 212 E HN 0.715 nan 8.360 nan 0.000 0.395 213 Q N 3.181 123.072 119.800 0.150 0.000 2.306 213 Q HA 0.324 4.665 4.340 0.001 0.000 0.265 213 Q C -1.398 174.624 176.000 0.036 0.000 1.022 213 Q CA -0.722 55.204 55.803 0.205 0.000 0.853 213 Q CB 1.172 30.045 28.738 0.226 0.000 1.327 213 Q HN 0.580 nan 8.270 nan 0.000 0.449 214 H N 0.572 119.715 119.070 0.122 0.000 2.865 214 H HA 0.508 5.065 4.556 0.001 0.000 0.372 214 H C -1.222 174.161 175.328 0.092 0.000 1.173 214 H CA -0.713 55.393 56.048 0.097 0.000 1.147 214 H CB 1.849 31.653 29.762 0.069 0.000 1.805 214 H HN 0.532 nan 8.280 nan 0.000 0.553 215 E N 1.166 121.485 120.200 0.198 0.000 2.352 215 E HA 0.455 4.806 4.350 0.001 0.000 0.280 215 E C -1.520 175.147 176.600 0.112 0.000 0.930 215 E CA -0.696 55.788 56.400 0.139 0.000 0.765 215 E CB 1.908 31.749 29.700 0.235 0.000 1.219 215 E HN 0.544 nan 8.360 nan 0.000 0.434 216 S N 1.470 117.199 115.700 0.049 0.000 2.557 216 S HA 0.663 5.134 4.470 0.001 0.000 0.291 216 S C -1.226 173.408 174.600 0.058 0.000 1.116 216 S CA -0.638 57.591 58.200 0.049 0.000 0.992 216 S CB 1.524 64.736 63.200 0.020 0.000 1.028 216 S HN 0.604 nan 8.310 nan 0.000 0.484 217 S N 1.030 116.772 115.700 0.070 0.000 2.537 217 S HA 0.825 5.296 4.470 0.001 0.000 0.270 217 S C -1.439 173.165 174.600 0.007 0.000 1.142 217 S CA -0.726 57.513 58.200 0.066 0.000 0.870 217 S CB 1.343 64.606 63.200 0.105 0.000 1.112 217 S HN 0.455 nan 8.310 nan 0.000 0.466 218 V N 1.254 121.149 119.914 -0.032 0.000 2.668 218 V HA 0.818 4.939 4.120 0.001 0.000 0.304 218 V C 0.017 176.014 176.094 -0.161 0.000 1.071 218 V CA -0.519 61.734 62.300 -0.079 0.000 0.894 218 V CB 1.652 33.449 31.823 -0.044 0.000 1.008 218 V HN 1.340 nan 8.190 nan 0.000 0.425 219 A N 5.823 128.441 122.820 -0.337 0.000 2.290 219 A HA 0.957 5.278 4.320 0.001 0.000 0.310 219 A C 0.063 177.435 177.584 -0.354 0.000 1.202 219 A CA -0.404 51.328 52.037 -0.509 0.000 0.837 219 A CB 0.616 18.716 19.000 -1.500 0.000 1.139 219 A HN 1.039 nan 8.150 nan 0.000 0.509 220 R N 0.815 121.209 120.500 -0.176 0.000 2.909 220 R HA 0.696 5.036 4.340 0.001 0.000 0.262 220 R C -1.589 174.716 176.300 0.008 0.000 1.095 220 R CA -0.822 55.202 56.100 -0.127 0.000 0.965 220 R CB 0.591 30.881 30.300 -0.017 0.000 1.300 220 R HN 0.439 nan 8.270 nan 0.000 0.442 221 Y N -0.598 119.820 120.300 0.197 0.000 2.654 221 Y HA 0.484 5.034 4.550 0.001 0.000 0.327 221 Y C 0.045 176.077 175.900 0.219 0.000 1.122 221 Y CA -1.628 56.655 58.100 0.305 0.000 1.227 221 Y CB 1.325 39.907 38.460 0.205 0.000 1.370 221 Y HN 0.648 nan 8.280 nan 0.000 0.528 222 C N 2.677 122.227 119.300 0.416 0.000 2.540 222 C HA 0.180 4.641 4.460 0.001 0.000 0.377 222 C C 0.944 176.000 174.990 0.110 0.000 1.274 222 C CA -0.234 58.844 59.018 0.100 0.000 1.718 222 C CB -1.657 26.129 27.740 0.076 0.000 2.391 222 C HN 0.931 nan 8.230 nan 0.000 0.565 223 Q N 2.943 122.777 119.800 0.058 0.000 2.282 223 Q HA 0.062 4.403 4.340 0.001 0.000 0.206 223 Q C 1.211 177.225 176.000 0.022 0.000 0.878 223 Q CA 0.834 56.672 55.803 0.057 0.000 0.944 223 Q CB -0.104 28.671 28.738 0.061 0.000 1.100 223 Q HN 0.811 nan 8.270 nan 0.000 0.509 224 T N -2.574 111.978 114.554 -0.003 0.000 3.044 224 T HA 0.192 4.543 4.350 0.001 0.000 0.255 224 T C 0.738 175.434 174.700 -0.006 0.000 1.073 224 T CA -0.123 61.971 62.100 -0.011 0.000 1.125 224 T CB -0.027 68.823 68.868 -0.030 0.000 0.908 224 T HN 0.254 nan 8.240 nan 0.000 0.480 225 C N 3.644 122.943 119.300 -0.002 0.000 2.294 225 C HA 0.594 5.054 4.460 0.001 0.000 0.319 225 C C -2.204 172.795 174.990 0.015 0.000 1.164 225 C CA -1.834 57.186 59.018 0.004 0.000 1.497 225 C CB 0.059 27.799 27.740 0.000 0.000 2.061 225 C HN 0.437 nan 8.230 nan 0.000 0.438 226 P HA 0.134 nan 4.420 nan 0.000 0.267 226 P C -0.190 177.115 177.300 0.009 0.000 1.200 226 P CA 0.318 63.423 63.100 0.009 0.000 0.772 226 P CB 0.549 32.250 31.700 0.002 0.000 0.855 227 S N 1.265 116.967 115.700 0.004 0.000 2.442 227 S HA 0.180 4.650 4.470 0.001 0.000 0.297 227 S C 0.885 175.465 174.600 -0.033 0.000 1.131 227 S CA -0.703 57.497 58.200 -0.000 0.000 1.092 227 S CB 0.358 63.566 63.200 0.012 0.000 0.998 227 S HN 0.455 nan 8.310 nan 0.000 0.478 228 K N 4.001 124.383 120.400 -0.030 0.000 2.418 228 K HA 0.218 4.539 4.320 0.001 0.000 0.195 228 K C 0.810 177.359 176.600 -0.085 0.000 1.035 228 K CA 0.649 56.910 56.287 -0.045 0.000 1.003 228 K CB -0.026 32.458 32.500 -0.026 0.000 0.793 228 K HN 0.725 nan 8.250 nan 0.000 0.494 229 L N -0.434 120.707 121.223 -0.136 0.000 2.640 229 L HA 0.231 4.571 4.340 0.001 0.000 0.230 229 L C 0.849 177.432 176.870 -0.478 0.000 1.123 229 L CA 0.314 54.986 54.840 -0.280 0.000 0.900 229 L CB 0.605 42.497 42.059 -0.278 0.000 1.146 229 L HN 0.395 nan 8.230 nan 0.000 0.484 230 G N -0.181 108.437 108.800 -0.302 0.000 2.143 230 G HA2 -0.231 3.730 3.960 0.001 0.000 0.248 230 G HA3 -0.231 3.730 3.960 0.001 0.000 0.248 230 G C 0.138 174.895 174.900 -0.237 0.000 0.991 230 G CA -0.168 44.788 45.100 -0.240 0.000 0.689 230 G HN 0.384 nan 8.290 nan 0.000 0.522 231 H N 0.157 119.200 119.070 -0.045 0.000 2.488 231 H HA 0.339 4.896 4.556 0.001 0.000 0.347 231 H C 1.107 176.375 175.328 -0.101 0.000 1.174 231 H CA -0.234 55.775 56.048 -0.066 0.000 1.307 231 H CB 0.523 30.254 29.762 -0.051 0.000 1.517 231 H HN 0.435 nan 8.280 nan 0.000 0.554 232 N N 0.000 118.670 118.700 -0.050 0.000 1.763 232 N HA 0.000 4.741 4.740 0.001 0.000 0.220 232 N CA 0.000 52.879 53.050 -0.285 0.000 0.885 232 N CB 0.000 37.953 38.487 -0.890 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667