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_C 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 0.000 176.208 176.117 0.152 0.000 1.063 5 I CA 0.000 61.307 61.300 0.012 0.000 1.566 5 I CB 0.000 37.926 38.000 -0.123 0.000 1.214 6 S N 3.750 119.493 115.700 0.071 0.000 2.576 6 S HA 0.043 4.514 4.470 0.001 0.000 0.272 6 S C 0.975 175.716 174.600 0.235 0.000 1.352 6 S CA 0.646 58.918 58.200 0.120 0.000 1.021 6 S CB 0.779 64.002 63.200 0.038 0.000 0.887 6 S HN 0.778 nan 8.310 nan 0.000 0.542 7 D N 1.925 122.468 120.400 0.238 0.000 2.363 7 D HA -0.041 4.600 4.640 0.001 0.000 0.226 7 D C 0.217 176.618 176.300 0.169 0.000 1.020 7 D CA 0.488 54.671 54.000 0.305 0.000 0.892 7 D CB -0.645 40.248 40.800 0.156 0.000 0.900 7 D HN 0.587 nan 8.370 nan 0.000 0.531 8 N N -0.425 118.332 118.700 0.096 0.000 2.519 8 N HA 0.331 5.071 4.740 0.001 0.000 0.291 8 N C -1.363 174.157 175.510 0.016 0.000 1.107 8 N CA -0.658 52.423 53.050 0.051 0.000 0.904 8 N CB 2.108 40.619 38.487 0.041 0.000 1.500 8 N HN -0.042 nan 8.380 nan 0.000 0.510 9 V N 0.555 120.466 119.914 -0.005 0.000 3.074 9 V HA 0.730 4.851 4.120 0.001 0.000 0.314 9 V C -0.447 175.618 176.094 -0.048 0.000 1.117 9 V CA -0.932 61.345 62.300 -0.038 0.000 1.014 9 V CB 1.884 33.665 31.823 -0.070 0.000 1.057 9 V HN 0.540 nan 8.190 nan 0.000 0.438 10 R N 1.363 121.822 120.500 -0.068 0.000 2.674 10 R HA 0.840 5.181 4.340 0.001 0.000 0.266 10 R C -1.019 175.207 176.300 -0.123 0.000 1.016 10 R CA -0.652 55.402 56.100 -0.076 0.000 1.062 10 R CB 1.766 32.028 30.300 -0.064 0.000 1.142 10 R HN 0.732 nan 8.270 nan 0.000 0.517 11 I N 0.747 121.231 120.570 -0.143 0.000 2.647 11 I HA 0.372 4.543 4.170 0.001 0.000 0.295 11 I C -0.592 175.397 176.117 -0.214 0.000 1.078 11 I CA -1.075 60.081 61.300 -0.240 0.000 1.048 11 I CB 2.128 39.964 38.000 -0.272 0.000 1.239 11 I HN 0.180 nan 8.210 nan 0.000 0.421 12 K N 6.336 126.584 120.400 -0.254 0.000 2.426 12 K HA 0.606 4.927 4.320 0.001 0.000 0.254 12 K C -1.763 174.706 176.600 -0.219 0.000 0.936 12 K CA -0.533 55.631 56.287 -0.205 0.000 0.801 12 K CB 2.287 34.729 32.500 -0.097 0.000 1.139 12 K HN 0.631 nan 8.250 nan 0.000 0.424 13 L N 4.082 125.152 121.223 -0.255 0.000 2.365 13 L HA 0.583 4.924 4.340 0.001 0.000 0.273 13 L C -1.450 175.260 176.870 -0.266 0.000 1.000 13 L CA -0.635 54.149 54.840 -0.094 0.000 0.819 13 L CB 1.168 43.265 42.059 0.063 0.000 1.284 13 L HN 0.588 nan 8.230 nan 0.000 0.418 17 G N 0.995 109.325 108.800 -0.783 0.000 2.550 17 G HA2 0.605 4.565 3.960 0.001 0.000 0.293 17 G HA3 0.605 4.565 3.960 0.001 0.000 0.293 17 G C -1.423 173.134 174.900 -0.571 0.000 1.402 17 G CA -0.390 44.325 45.100 -0.640 0.000 0.784 17 G HN 0.355 nan 8.290 nan 0.000 0.482 18 T N 0.017 114.528 114.554 -0.072 0.000 3.011 18 T HA 0.576 4.927 4.350 0.001 0.000 0.303 18 T C -1.009 173.854 174.700 0.270 0.000 0.997 18 T CA -0.336 61.870 62.100 0.176 0.000 1.007 18 T CB 1.694 70.645 68.868 0.138 0.000 1.017 18 T HN 0.606 nan 8.240 nan 0.000 0.443 19 V N 3.917 124.064 119.914 0.387 0.000 2.531 19 V HA 0.417 4.537 4.120 0.001 0.000 0.301 19 V C 0.141 176.329 176.094 0.157 0.000 1.034 19 V CA -1.034 61.354 62.300 0.147 0.000 0.865 19 V CB 1.429 33.075 31.823 -0.296 0.000 0.995 19 V HN 0.999 nan 8.190 nan 0.000 0.424 20 N N 4.181 122.969 118.700 0.146 0.000 2.716 20 N HA -0.250 4.491 4.740 0.001 0.000 0.250 20 N C 0.810 176.430 175.510 0.185 0.000 1.033 20 N CA 1.287 54.433 53.050 0.160 0.000 0.727 20 N CB -1.227 37.338 38.487 0.130 0.000 0.950 20 N HN 1.008 nan 8.380 nan 0.000 0.541 21 N N -1.566 117.243 118.700 0.180 0.000 2.878 21 N HA -0.303 4.438 4.740 0.001 0.000 0.247 21 N C -1.044 174.597 175.510 0.218 0.000 1.021 21 N CA 0.768 53.916 53.050 0.163 0.000 0.873 21 N CB -0.715 37.847 38.487 0.125 0.000 1.128 21 N HN 0.626 nan 8.380 nan 0.000 0.571 22 H N 0.674 119.882 119.070 0.229 0.000 2.551 22 H HA 0.192 4.749 4.556 0.001 0.000 0.321 22 H C -0.808 174.767 175.328 0.411 0.000 1.028 22 H CA -0.176 56.046 56.048 0.290 0.000 1.215 22 H CB 0.623 30.567 29.762 0.304 0.000 1.414 22 H HN 0.296 nan 8.280 nan 0.000 0.480 23 H N 5.844 124.801 119.070 -0.189 0.000 2.562 23 H HA 0.349 4.906 4.556 0.001 0.000 0.352 23 H C -0.915 174.439 175.328 0.044 0.000 1.125 23 H CA 0.085 56.085 56.048 -0.080 0.000 1.379 23 H CB 0.148 29.833 29.762 -0.128 0.000 1.464 23 H HN 0.537 nan 8.280 nan 0.000 0.563 27 E N 0.256 120.496 120.200 0.067 0.000 2.343 27 E HA 0.715 5.066 4.350 0.001 0.000 0.278 27 E C -1.000 175.569 176.600 -0.052 0.000 0.910 27 E CA -0.362 55.997 56.400 -0.068 0.000 0.757 27 E CB 2.378 32.008 29.700 -0.116 0.000 1.218 27 E HN 0.972 nan 8.360 nan 0.000 0.435 28 A N 2.496 125.247 122.820 -0.115 0.000 2.556 28 A HA 0.655 4.976 4.320 0.001 0.000 0.294 28 A C -1.258 176.258 177.584 -0.113 0.000 1.091 28 A CA -0.714 51.287 52.037 -0.060 0.000 0.704 28 A CB 1.799 20.813 19.000 0.024 0.000 1.300 28 A HN 0.468 nan 8.150 nan 0.000 0.406 29 E N 0.091 120.246 120.200 -0.075 0.000 2.222 29 E HA 0.635 4.986 4.350 0.001 0.000 0.267 29 E C -0.165 176.397 176.600 -0.063 0.000 0.884 29 E CA -0.391 55.959 56.400 -0.083 0.000 0.764 29 E CB 2.347 32.008 29.700 -0.065 0.000 1.169 29 E HN 1.038 nan 8.360 nan 0.000 0.413 30 G N 1.473 110.227 108.800 -0.077 0.000 2.731 30 G HA2 0.591 4.552 3.960 0.001 0.000 0.309 30 G HA3 0.591 4.552 3.960 0.001 0.000 0.309 30 G C -1.320 173.539 174.900 -0.068 0.000 1.273 30 G CA -0.660 44.400 45.100 -0.067 0.000 0.798 30 G HN 0.496 nan 8.290 nan 0.000 0.509 31 E N -1.863 118.302 120.200 -0.057 0.000 2.423 31 E HA 0.652 5.003 4.350 0.001 0.000 0.280 31 E C -0.686 175.900 176.600 -0.023 0.000 1.030 31 E CA -0.951 55.424 56.400 -0.042 0.000 0.812 31 E CB 1.741 31.425 29.700 -0.027 0.000 1.313 31 E HN 1.449 nan 8.360 nan 0.000 0.456 32 G N 0.567 109.362 108.800 -0.008 0.000 2.623 32 G HA2 0.492 4.453 3.960 0.001 0.000 0.290 32 G HA3 0.492 4.453 3.960 0.001 0.000 0.290 32 G C -1.667 173.249 174.900 0.027 0.000 1.437 32 G CA -1.002 44.107 45.100 0.015 0.000 0.798 32 G HN 0.299 nan 8.290 nan 0.000 0.488 33 K N 1.889 122.316 120.400 0.045 0.000 2.530 33 K HA 0.291 4.612 4.320 0.001 0.000 0.230 33 K C -2.008 174.625 176.600 0.056 0.000 1.002 33 K CA -1.686 54.643 56.287 0.070 0.000 1.014 33 K CB 2.851 35.402 32.500 0.085 0.000 1.286 33 K HN 0.084 nan 8.250 nan 0.000 0.480 34 P HA -0.206 nan 4.420 nan 0.000 0.216 34 P C 0.473 177.659 177.300 -0.189 0.000 1.157 34 P CA 1.510 64.521 63.100 -0.148 0.000 0.880 34 P CB 0.081 31.585 31.700 -0.326 0.000 0.791 35 Y N -0.857 119.491 120.300 0.080 0.000 2.561 35 Y HA -0.016 4.534 4.550 0.001 0.000 0.291 35 Y C 2.128 178.069 175.900 0.069 0.000 1.141 35 Y CA 0.535 58.683 58.100 0.081 0.000 1.303 35 Y CB -0.616 37.884 38.460 0.066 0.000 1.015 35 Y HN 0.005 nan 8.280 nan 0.000 0.547 36 E N -0.712 119.592 120.200 0.174 0.000 2.400 36 E HA 0.112 4.462 4.350 0.001 0.000 0.195 36 E C 1.832 178.481 176.600 0.082 0.000 1.012 36 E CA 0.805 57.276 56.400 0.119 0.000 0.875 36 E CB 0.007 29.769 29.700 0.104 0.000 0.859 36 E HN 0.440 nan 8.360 nan 0.000 0.498 37 G N 1.753 110.593 108.800 0.066 0.000 2.143 37 G HA2 -0.243 3.718 3.960 0.001 0.000 0.248 37 G HA3 -0.243 3.718 3.960 0.001 0.000 0.248 37 G C 0.276 175.206 174.900 0.050 0.000 0.991 37 G CA 0.799 45.924 45.100 0.042 0.000 0.689 37 G HN 0.230 nan 8.290 nan 0.000 0.522 38 T N -0.181 114.410 114.554 0.062 0.000 2.855 38 T HA 0.702 5.053 4.350 0.001 0.000 0.281 38 T C -0.031 174.708 174.700 0.066 0.000 1.007 38 T CA 0.288 62.434 62.100 0.076 0.000 1.009 38 T CB 2.141 71.061 68.868 0.086 0.000 0.983 38 T HN 0.881 nan 8.240 nan 0.000 0.455 42 N N 2.449 121.157 118.700 0.013 0.000 2.699 42 N HA 0.329 5.070 4.740 0.001 0.000 0.232 42 N C -0.819 174.721 175.510 0.050 0.000 1.027 42 N CA -0.225 52.843 53.050 0.030 0.000 0.920 42 N CB 0.724 39.213 38.487 0.003 0.000 1.148 42 N HN 0.223 nan 8.380 nan 0.000 0.509 43 I N 1.838 122.472 120.570 0.107 0.000 2.371 43 I HA 0.194 4.365 4.170 0.001 0.000 0.290 43 I C 0.251 176.443 176.117 0.125 0.000 1.028 43 I CA -0.424 60.963 61.300 0.144 0.000 1.345 43 I CB 0.799 38.963 38.000 0.273 0.000 1.407 43 I HN 0.189 nan 8.210 nan 0.000 0.501 44 K N 5.819 126.279 120.400 0.099 0.000 2.244 44 K HA 0.435 4.756 4.320 0.001 0.000 0.260 44 K C -1.115 175.558 176.600 0.122 0.000 0.951 44 K CA -0.561 55.774 56.287 0.080 0.000 0.826 44 K CB 1.609 34.129 32.500 0.032 0.000 1.108 44 K HN 0.361 nan 8.250 nan 0.000 0.433 45 V N 5.225 125.219 119.914 0.133 0.000 2.387 45 V HA 0.081 4.201 4.120 0.001 0.000 0.260 45 V C 1.180 177.338 176.094 0.107 0.000 1.054 45 V CA 0.244 62.638 62.300 0.157 0.000 0.967 45 V CB 0.314 32.226 31.823 0.148 0.000 1.036 45 V HN 1.056 nan 8.190 nan 0.000 0.481 46 T N 1.157 115.776 114.554 0.108 0.000 3.067 46 T HA 0.156 4.507 4.350 0.001 0.000 0.257 46 T C 0.545 175.290 174.700 0.075 0.000 1.105 46 T CA 0.083 62.230 62.100 0.077 0.000 1.104 46 T CB 0.277 69.189 68.868 0.072 0.000 0.925 46 T HN 0.385 nan 8.240 nan 0.000 0.498 47 K N -0.188 120.267 120.400 0.092 0.000 2.543 47 K HA 0.542 4.863 4.320 0.001 0.000 0.255 47 K C 0.416 177.083 176.600 0.111 0.000 0.934 47 K CA 0.088 56.421 56.287 0.077 0.000 0.810 47 K CB 1.368 33.895 32.500 0.045 0.000 1.315 47 K HN 0.281 nan 8.250 nan 0.000 0.433 48 G N 1.267 110.138 108.800 0.119 0.000 2.143 48 G HA2 -0.150 3.811 3.960 0.001 0.000 0.249 48 G HA3 -0.150 3.811 3.960 0.001 0.000 0.249 48 G C 0.303 175.344 174.900 0.234 0.000 0.981 48 G CA 0.102 45.331 45.100 0.216 0.000 0.665 48 G HN 0.940 nan 8.290 nan 0.000 0.528 49 G N -0.423 108.445 108.800 0.112 0.000 2.489 49 G HA2 0.743 4.704 3.960 0.001 0.000 0.327 49 G HA3 0.743 4.704 3.960 0.001 0.000 0.327 49 G C -2.047 172.861 174.900 0.013 0.000 1.189 49 G CA -1.072 44.048 45.100 0.034 0.000 0.962 49 G HN 0.197 nan 8.290 nan 0.000 0.486 50 P HA 0.171 nan 4.420 nan 0.000 0.266 50 P C -0.026 177.179 177.300 -0.158 0.000 1.195 50 P CA -0.193 62.869 63.100 -0.064 0.000 0.768 50 P CB 0.616 32.278 31.700 -0.063 0.000 0.838 51 L N 5.530 126.587 121.223 -0.277 0.000 2.456 51 L HA 0.113 4.454 4.340 0.001 0.000 0.272 51 L C -0.935 175.555 176.870 -0.633 0.000 1.189 51 L CA -1.240 53.209 54.840 -0.652 0.000 0.846 51 L CB 0.268 41.687 42.059 -1.066 0.000 1.111 51 L HN 0.393 nan 8.230 nan 0.000 0.475 52 P HA -0.053 nan 4.420 nan 0.000 0.247 52 P C -0.601 176.567 177.300 -0.221 0.000 1.225 52 P CA 0.654 63.523 63.100 -0.383 0.000 0.768 52 P CB -0.207 31.298 31.700 -0.325 0.000 1.020 53 F N -3.201 116.602 119.950 -0.245 0.000 2.664 53 F HA 0.628 5.156 4.527 0.001 0.000 0.317 53 F C -0.134 175.558 175.800 -0.181 0.000 1.108 53 F CA -2.173 55.689 58.000 -0.229 0.000 0.957 53 F CB 0.330 39.128 39.000 -0.338 0.000 1.365 53 F HN -0.395 nan 8.300 nan 0.000 0.475 54 S N 0.995 116.787 115.700 0.154 0.000 2.546 54 S HA 0.040 4.511 4.470 0.001 0.000 0.290 54 S C 0.605 175.290 174.600 0.141 0.000 1.290 54 S CA -0.313 57.943 58.200 0.094 0.000 1.069 54 S CB -0.243 62.972 63.200 0.026 0.000 0.846 54 S HN 0.673 nan 8.310 nan 0.000 0.495 55 F N 4.219 124.109 119.950 -0.100 0.000 2.502 55 F HA 0.006 4.534 4.527 0.001 0.000 0.298 55 F C 1.645 177.392 175.800 -0.089 0.000 1.111 55 F CA 1.214 59.063 58.000 -0.252 0.000 1.445 55 F CB -0.111 38.416 39.000 -0.788 0.000 1.081 55 F HN 0.657 nan 8.300 nan 0.000 0.558 56 D N 1.100 121.516 120.400 0.026 0.000 2.158 56 D HA -0.237 4.404 4.640 0.001 0.000 0.197 56 D C 2.314 178.807 176.300 0.321 0.000 0.995 56 D CA 1.992 56.061 54.000 0.114 0.000 0.846 56 D CB -0.534 40.199 40.800 -0.112 0.000 0.941 56 D HN 0.585 nan 8.370 nan 0.000 0.456 57 I N -2.140 118.531 120.570 0.168 0.000 2.916 57 I HA -0.109 4.062 4.170 0.001 0.000 0.267 57 I C 1.838 178.020 176.117 0.109 0.000 1.263 57 I CA 0.769 62.239 61.300 0.283 0.000 1.471 57 I CB -0.237 37.789 38.000 0.044 0.000 1.089 57 I HN -0.080 nan 8.210 nan 0.000 0.468 58 L N 0.427 121.550 121.223 -0.166 0.000 2.253 58 L HA 0.011 4.352 4.340 0.001 0.000 0.205 58 L C 2.583 179.327 176.870 -0.210 0.000 1.078 58 L CA 0.742 55.418 54.840 -0.272 0.000 0.805 58 L CB -0.906 40.761 42.059 -0.654 0.000 0.963 58 L HN 0.179 nan 8.230 nan 0.000 0.459 59 T N 1.377 115.793 114.554 -0.230 0.000 2.592 59 T HA -0.152 4.199 4.350 0.001 0.000 0.267 59 T C -0.537 174.176 174.700 0.022 0.000 1.060 59 T CA 2.089 64.180 62.100 -0.014 0.000 1.167 59 T CB -1.344 67.634 68.868 0.183 0.000 0.863 59 T HN 0.290 nan 8.240 nan 0.000 0.431 60 P HA -0.040 nan 4.420 nan 0.000 0.226 60 P C 0.777 178.075 177.300 -0.003 0.000 1.146 60 P CA 0.901 63.934 63.100 -0.112 0.000 0.773 60 P CB -0.139 31.359 31.700 -0.337 0.000 0.772 61 N N -0.907 117.852 118.700 0.098 0.000 2.424 61 N HA 0.000 4.741 4.740 0.001 0.000 0.178 61 N C 0.936 176.601 175.510 0.259 0.000 1.060 61 N CA 0.295 53.507 53.050 0.269 0.000 0.901 61 N CB -0.152 38.465 38.487 0.218 0.000 0.979 61 N HN 0.233 nan 8.380 nan 0.000 0.451 67 V N -1.561 118.120 119.914 -0.387 0.000 3.305 67 V HA 0.265 4.385 4.120 0.001 0.000 0.269 67 V C 1.936 177.662 176.094 -0.613 0.000 1.157 67 V CA 1.441 63.259 62.300 -0.805 0.000 1.157 67 V CB -0.881 29.884 31.823 -1.763 0.000 0.772 67 V HN 0.715 nan 8.190 nan 0.000 0.498 68 A N 0.346 123.146 122.820 -0.034 0.000 2.123 68 A HA 0.409 4.730 4.320 0.001 0.000 0.214 68 A C 1.261 178.910 177.584 0.109 0.000 1.152 68 A CA 0.430 52.606 52.037 0.232 0.000 0.728 68 A CB -0.343 19.051 19.000 0.658 0.000 0.814 68 A HN 0.586 nan 8.150 nan 0.000 0.464 69 I N 1.521 122.117 120.570 0.043 0.000 2.395 69 I HA 0.263 4.434 4.170 0.001 0.000 0.282 69 I C -0.836 175.269 176.117 -0.020 0.000 1.107 69 I CA 0.139 61.450 61.300 0.018 0.000 1.210 69 I CB 0.654 38.687 38.000 0.055 0.000 1.456 69 I HN -0.065 nan 8.210 nan 0.000 0.504 70 T N 3.744 118.303 114.554 0.007 0.000 3.193 70 T HA 0.157 4.508 4.350 0.001 0.000 0.332 70 T C -0.461 174.288 174.700 0.080 0.000 1.208 70 T CA -0.823 61.285 62.100 0.012 0.000 1.080 70 T CB 2.305 71.163 68.868 -0.017 0.000 1.180 70 T HN 0.346 nan 8.240 nan 0.000 0.469 71 K N 2.979 123.400 120.400 0.035 0.000 2.278 71 K HA 0.208 4.529 4.320 0.001 0.000 0.289 71 K C -1.063 175.546 176.600 0.016 0.000 1.080 71 K CA -0.224 56.104 56.287 0.068 0.000 0.934 71 K CB 0.100 32.629 32.500 0.049 0.000 1.093 71 K HN 0.546 nan 8.250 nan 0.000 0.459 72 Y N 3.260 123.572 120.300 0.019 0.000 2.504 72 Y HA 0.021 4.571 4.550 0.001 0.000 0.351 72 Y C 1.004 176.896 175.900 -0.013 0.000 0.988 72 Y CA 0.180 58.271 58.100 -0.016 0.000 1.239 72 Y CB 0.771 39.218 38.460 -0.021 0.000 1.128 72 Y HN 0.610 nan 8.280 nan 0.000 0.525 73 T N -1.403 113.131 114.554 -0.032 0.000 2.893 73 T HA 0.350 4.701 4.350 0.001 0.000 0.279 73 T C 0.730 175.422 174.700 -0.013 0.000 0.991 73 T CA -0.299 61.801 62.100 0.000 0.000 0.950 73 T CB 1.109 69.966 68.868 -0.017 0.000 1.223 73 T HN 0.535 nan 8.240 nan 0.000 0.585 74 S N -0.549 115.175 115.700 0.039 0.000 3.473 74 S HA -0.145 4.326 4.470 0.001 0.000 0.339 74 S C 1.382 176.055 174.600 0.121 0.000 1.148 74 S CA 1.446 59.707 58.200 0.102 0.000 0.969 74 S CB -2.069 61.225 63.200 0.157 0.000 0.936 74 S HN 2.277 nan 8.310 nan 0.000 0.530 75 G N -0.001 108.850 108.800 0.085 0.000 2.166 75 G HA2 -0.332 3.629 3.960 0.001 0.000 0.260 75 G HA3 -0.332 3.629 3.960 0.001 0.000 0.260 75 G C 0.088 175.029 174.900 0.069 0.000 0.986 75 G CA 0.346 45.496 45.100 0.084 0.000 0.683 75 G HN 0.798 nan 8.290 nan 0.000 0.527 76 I N 2.890 123.478 120.570 0.029 0.000 2.587 76 I HA 0.144 4.315 4.170 0.001 0.000 0.284 76 I C -1.198 174.907 176.117 -0.020 0.000 1.134 76 I CA -1.579 59.695 61.300 -0.043 0.000 1.410 76 I CB 0.448 38.287 38.000 -0.268 0.000 1.392 76 I HN -0.037 nan 8.210 nan 0.000 0.545 77 P HA -0.110 nan 4.420 nan 0.000 0.261 77 P C -0.599 176.485 177.300 -0.361 0.000 1.173 77 P CA 0.133 63.149 63.100 -0.140 0.000 0.760 77 P CB 0.487 32.136 31.700 -0.086 0.000 0.783 78 D N 2.639 122.751 120.400 -0.480 0.000 2.468 78 D HA 0.013 4.654 4.640 0.001 0.000 0.218 78 D C 0.960 176.932 176.300 -0.548 0.000 1.155 78 D CA -0.607 52.867 54.000 -0.878 0.000 0.924 78 D CB -0.275 40.143 40.800 -0.637 0.000 1.029 78 D HN 0.328 nan 8.370 nan 0.000 0.515 79 Y N 3.281 123.126 120.300 -0.759 0.000 2.241 79 Y HA -0.292 4.259 4.550 0.001 0.000 0.286 79 Y C 1.097 176.443 175.900 -0.925 0.000 1.166 79 Y CA 1.748 59.366 58.100 -0.803 0.000 1.203 79 Y CB -0.005 37.867 38.460 -0.981 0.000 0.977 79 Y HN 0.342 nan 8.280 nan 0.000 0.529 80 F N -0.104 119.544 119.950 -0.504 0.000 2.118 80 F HA -0.071 4.457 4.527 0.001 0.000 0.293 80 F C 2.242 177.764 175.800 -0.463 0.000 1.102 80 F CA 1.317 58.910 58.000 -0.679 0.000 1.247 80 F CB -0.537 38.109 39.000 -0.590 0.000 1.017 80 F HN -0.241 nan 8.300 nan 0.000 0.475 81 K N 0.237 120.597 120.400 -0.067 0.000 2.148 81 K HA -0.159 4.161 4.320 0.001 0.000 0.204 81 K C 1.957 178.559 176.600 0.004 0.000 1.050 81 K CA 1.119 57.472 56.287 0.109 0.000 0.942 81 K CB -0.323 32.225 32.500 0.080 0.000 0.724 81 K HN 0.397 nan 8.250 nan 0.000 0.446 82 Q N 0.230 119.925 119.800 -0.174 0.000 2.170 82 Q HA -0.082 4.259 4.340 0.001 0.000 0.203 82 Q C 1.961 177.829 176.000 -0.221 0.000 0.976 82 Q CA 1.154 56.853 55.803 -0.173 0.000 0.858 82 Q CB 0.061 28.654 28.738 -0.242 0.000 0.907 82 Q HN 0.183 nan 8.270 nan 0.000 0.433 83 S N 0.191 115.653 115.700 -0.396 0.000 2.442 83 S HA -0.048 4.423 4.470 0.001 0.000 0.236 83 S C 0.349 174.799 174.600 -0.250 0.000 1.007 83 S CA 0.556 58.525 58.200 -0.385 0.000 0.965 83 S CB -0.110 62.833 63.200 -0.428 0.000 0.773 83 S HN 0.196 nan 8.310 nan 0.000 0.504 84 F N 2.056 122.043 119.950 0.061 0.000 2.410 84 F HA 0.212 4.740 4.527 0.001 0.000 0.334 84 F C -0.880 174.937 175.800 0.027 0.000 1.134 84 F CA -2.161 55.874 58.000 0.059 0.000 1.227 84 F CB 0.312 39.357 39.000 0.074 0.000 1.194 84 F HN -0.052 nan 8.300 nan 0.000 0.571 85 P HA -0.065 nan 4.420 nan 0.000 0.231 85 P C 0.618 178.042 177.300 0.207 0.000 1.168 85 P CA 1.008 64.254 63.100 0.244 0.000 0.779 85 P CB 0.226 32.003 31.700 0.127 0.000 0.844 86 E N 0.525 120.795 120.200 0.117 0.000 2.085 86 E HA 0.079 4.430 4.350 0.001 0.000 0.194 86 E C 1.433 178.076 176.600 0.071 0.000 0.994 86 E CA 1.540 57.980 56.400 0.066 0.000 0.801 86 E CB -0.808 28.901 29.700 0.016 0.000 0.743 86 E HN 0.382 nan 8.360 nan 0.000 0.453 87 G N -0.834 107.995 108.800 0.049 0.000 2.582 87 G HA2 0.061 4.022 3.960 0.001 0.000 0.222 87 G HA3 0.061 4.022 3.960 0.001 0.000 0.222 87 G C -0.563 174.345 174.900 0.013 0.000 1.311 87 G CA -0.541 44.545 45.100 -0.023 0.000 0.915 87 G HN 0.436 nan 8.290 nan 0.000 0.528 88 F N -2.835 117.098 119.950 -0.028 0.000 2.877 88 F HA 0.899 5.427 4.527 0.002 0.000 0.319 88 F C -0.124 175.741 175.800 0.107 0.000 1.174 88 F CA -0.113 57.896 58.000 0.015 0.000 0.903 88 F CB 1.221 40.218 39.000 -0.006 0.000 1.357 88 F HN 1.570 nan 8.300 nan 0.000 0.472 89 T N -1.654 113.166 114.554 0.442 0.000 2.841 89 T HA 0.781 5.131 4.350 0.001 0.000 0.296 89 T C -1.812 173.197 174.700 0.515 0.000 1.166 89 T CA -0.613 61.652 62.100 0.275 0.000 1.007 89 T CB 2.490 71.408 68.868 0.084 0.000 1.253 89 T HN 1.511 nan 8.240 nan 0.000 0.511 90 W N 0.666 122.101 121.300 0.225 0.000 3.213 90 W HA 0.702 5.363 4.660 0.002 0.000 0.318 90 W C -1.500 175.021 176.519 0.003 0.000 1.248 90 W CA -0.961 56.458 57.345 0.124 0.000 1.187 90 W CB 0.991 30.573 29.460 0.203 0.000 1.403 90 W HN 1.067 nan 8.180 nan 0.000 0.556 91 E N 2.332 122.681 120.200 0.249 0.000 2.317 91 E HA 0.801 5.152 4.350 0.001 0.000 0.270 91 E C -1.337 175.370 176.600 0.179 0.000 0.885 91 E CA -1.131 55.340 56.400 0.119 0.000 0.760 91 E CB 3.624 33.341 29.700 0.029 0.000 1.227 91 E HN 0.557 nan 8.360 nan 0.000 0.434 92 R N 1.154 121.760 120.500 0.176 0.000 2.663 92 R HA 0.390 4.731 4.340 0.001 0.000 0.267 92 R C -1.670 174.689 176.300 0.097 0.000 1.038 92 R CA -0.419 55.759 56.100 0.130 0.000 0.886 92 R CB 2.615 33.053 30.300 0.230 0.000 1.249 92 R HN 0.651 nan 8.270 nan 0.000 0.463 93 T N 1.946 116.526 114.554 0.045 0.000 2.841 93 T HA 0.377 4.728 4.350 0.001 0.000 0.285 93 T C -1.095 173.618 174.700 0.021 0.000 0.991 93 T CA -0.353 61.787 62.100 0.066 0.000 0.966 93 T CB 1.744 70.653 68.868 0.069 0.000 0.962 93 T HN 0.478 nan 8.240 nan 0.000 0.438 94 T N 3.796 118.386 114.554 0.059 0.000 2.771 94 T HA 0.552 4.903 4.350 0.001 0.000 0.281 94 T C -0.220 174.438 174.700 -0.072 0.000 0.982 94 T CA -0.481 61.602 62.100 -0.029 0.000 0.978 94 T CB 0.318 69.192 68.868 0.010 0.000 0.930 94 T HN 0.314 nan 8.240 nan 0.000 0.447 95 I N 3.871 124.318 120.570 -0.206 0.000 2.328 95 I HA 0.333 4.504 4.170 0.001 0.000 0.287 95 I C -0.488 175.429 176.117 -0.333 0.000 1.012 95 I CA -0.681 60.403 61.300 -0.361 0.000 1.195 95 I CB 0.341 38.169 38.000 -0.287 0.000 1.350 95 I HN 0.531 nan 8.210 nan 0.000 0.464 96 Y N 3.929 124.010 120.300 -0.365 0.000 2.301 96 Y HA 0.147 4.698 4.550 0.002 0.000 0.325 96 Y C 1.730 177.505 175.900 -0.207 0.000 1.203 96 Y CA -0.473 57.500 58.100 -0.212 0.000 1.255 96 Y CB 0.903 39.220 38.460 -0.238 0.000 1.232 96 Y HN 0.693 nan 8.280 nan 0.000 0.501 97 E N -0.160 120.059 120.200 0.032 0.000 2.333 97 E HA -0.196 4.155 4.350 0.001 0.000 0.198 97 E C 0.031 176.632 176.600 0.001 0.000 1.007 97 E CA 1.438 57.842 56.400 0.006 0.000 0.845 97 E CB -0.172 29.544 29.700 0.027 0.000 0.766 97 E HN 0.722 nan 8.360 nan 0.000 0.507 98 D N -0.256 120.146 120.400 0.004 0.000 2.491 98 D HA 0.153 4.794 4.640 0.001 0.000 0.228 98 D C 1.116 177.382 176.300 -0.057 0.000 1.183 98 D CA 0.122 54.111 54.000 -0.018 0.000 0.827 98 D CB 0.348 41.144 40.800 -0.008 0.000 0.989 98 D HN 0.311 nan 8.370 nan 0.000 0.494 99 G N -0.737 108.011 108.800 -0.088 0.000 2.176 99 G HA2 -0.144 3.816 3.960 0.001 0.000 0.253 99 G HA3 -0.144 3.816 3.960 0.001 0.000 0.253 99 G C 0.446 175.257 174.900 -0.149 0.000 0.979 99 G CA -0.015 45.044 45.100 -0.068 0.000 0.641 99 G HN 0.840 nan 8.290 nan 0.000 0.530 100 A N -0.370 122.224 122.820 -0.378 0.000 2.327 100 A HA 0.796 5.117 4.320 0.001 0.000 0.283 100 A C -0.568 176.680 177.584 -0.559 0.000 1.127 100 A CA -0.211 51.416 52.037 -0.683 0.000 0.810 100 A CB 0.618 18.584 19.000 -1.724 0.000 1.066 100 A HN 0.738 nan 8.150 nan 0.000 0.492 101 Y N 0.221 120.352 120.300 -0.281 0.000 2.425 101 Y HA 0.612 5.163 4.550 0.001 0.000 0.344 101 Y C -0.378 175.581 175.900 0.099 0.000 0.969 101 Y CA -0.574 57.510 58.100 -0.026 0.000 1.052 101 Y CB 2.287 40.743 38.460 -0.006 0.000 1.215 101 Y HN 0.663 nan 8.280 nan 0.000 0.451 102 L N 2.745 124.161 121.223 0.321 0.000 2.441 102 L HA 0.665 5.006 4.340 0.001 0.000 0.270 102 L C -1.140 175.868 176.870 0.232 0.000 0.973 102 L CA -0.119 54.915 54.840 0.322 0.000 0.842 102 L CB 1.613 43.927 42.059 0.424 0.000 1.239 102 L HN 0.647 nan 8.230 nan 0.000 0.406 103 T N 2.274 116.937 114.554 0.181 0.000 2.823 103 T HA 0.648 4.999 4.350 0.001 0.000 0.279 103 T C -0.567 174.190 174.700 0.096 0.000 0.998 103 T CA -0.373 61.803 62.100 0.126 0.000 0.994 103 T CB 1.663 70.585 68.868 0.090 0.000 0.960 103 T HN 0.580 nan 8.240 nan 0.000 0.448 104 T N 2.799 117.401 114.554 0.080 0.000 2.900 104 T HA 0.612 4.963 4.350 0.001 0.000 0.295 104 T C -1.017 173.612 174.700 -0.120 0.000 1.044 104 T CA -0.843 61.257 62.100 0.001 0.000 0.995 104 T CB 1.965 70.871 68.868 0.064 0.000 1.072 104 T HN 0.455 nan 8.240 nan 0.000 0.473 105 Q N 2.167 121.830 119.800 -0.227 0.000 2.292 105 Q HA 0.523 4.864 4.340 0.001 0.000 0.270 105 Q C -1.432 174.298 176.000 -0.450 0.000 1.024 105 Q CA -0.578 55.056 55.803 -0.282 0.000 0.768 105 Q CB 1.545 30.193 28.738 -0.149 0.000 1.250 105 Q HN 0.565 nan 8.270 nan 0.000 0.447 106 Q N 2.831 122.211 119.800 -0.698 0.000 2.359 106 Q HA 0.447 4.788 4.340 0.001 0.000 0.274 106 Q C -1.271 174.451 176.000 -0.464 0.000 1.074 106 Q CA -0.404 54.954 55.803 -0.741 0.000 0.810 106 Q CB 1.932 29.794 28.738 -1.460 0.000 1.342 106 Q HN 0.874 nan 8.270 nan 0.000 0.427 107 E N 1.306 121.352 120.200 -0.257 0.000 2.199 107 E HA 0.506 4.857 4.350 0.001 0.000 0.269 107 E C -1.215 175.318 176.600 -0.111 0.000 0.899 107 E CA -0.603 55.708 56.400 -0.148 0.000 0.772 107 E CB 2.172 31.819 29.700 -0.088 0.000 1.155 107 E HN 0.378 nan 8.360 nan 0.000 0.408 108 T N 2.635 117.057 114.554 -0.220 0.000 2.812 108 T HA 0.394 4.745 4.350 0.001 0.000 0.282 108 T C -0.795 173.818 174.700 -0.144 0.000 0.990 108 T CA -0.706 61.273 62.100 -0.202 0.000 0.960 108 T CB 1.181 69.643 68.868 -0.676 0.000 0.948 108 T HN 0.264 nan 8.240 nan 0.000 0.438 109 K N 2.617 123.050 120.400 0.055 0.000 2.426 109 K HA 0.643 4.964 4.320 0.001 0.000 0.251 109 K C -1.661 174.997 176.600 0.097 0.000 0.941 109 K CA -0.974 55.372 56.287 0.098 0.000 0.808 109 K CB 1.720 34.246 32.500 0.044 0.000 1.265 109 K HN 0.350 nan 8.250 nan 0.000 0.432 110 L N 3.958 125.229 121.223 0.079 0.000 2.297 110 L HA 0.308 4.648 4.340 0.001 0.000 0.277 110 L C -0.933 175.894 176.870 -0.073 0.000 1.040 110 L CA -0.073 54.684 54.840 -0.138 0.000 0.867 110 L CB 0.915 42.676 42.059 -0.498 0.000 1.244 110 L HN 0.574 nan 8.230 nan 0.000 0.433 111 D N 4.568 124.931 120.400 -0.062 0.000 2.494 111 D HA 0.397 5.037 4.640 0.001 0.000 0.217 111 D C 0.990 177.259 176.300 -0.051 0.000 1.153 111 D CA 1.013 54.991 54.000 -0.037 0.000 0.954 111 D CB 0.499 41.285 40.800 -0.022 0.000 1.034 111 D HN 0.831 nan 8.370 nan 0.000 0.518 112 G N 4.809 113.579 108.800 -0.050 0.000 2.889 112 G HA2 -0.368 3.593 3.960 0.001 0.000 0.308 112 G HA3 -0.368 3.593 3.960 0.001 0.000 0.308 112 G C 0.736 175.592 174.900 -0.073 0.000 1.248 112 G CA 0.469 45.540 45.100 -0.047 0.000 0.982 112 G HN 0.599 nan 8.290 nan 0.000 0.571 113 N N 0.555 119.216 118.700 -0.066 0.000 2.204 113 N HA 0.290 5.031 4.740 0.001 0.000 0.219 113 N C -0.025 175.431 175.510 -0.089 0.000 1.151 113 N CA 0.827 53.833 53.050 -0.074 0.000 0.867 113 N CB 0.183 38.643 38.487 -0.044 0.000 1.043 113 N HN 0.895 nan 8.380 nan 0.000 0.516 114 C N 1.657 120.900 119.300 -0.096 0.000 2.319 114 C HA 0.557 5.018 4.460 0.001 0.000 0.323 114 C C 0.005 174.915 174.990 -0.134 0.000 1.277 114 C CA -0.970 57.985 59.018 -0.105 0.000 1.517 114 C CB -0.675 27.020 27.740 -0.075 0.000 2.206 114 C HN 0.361 nan 8.230 nan 0.000 0.486 115 L N 6.181 127.297 121.223 -0.179 0.000 2.331 115 L HA 0.501 4.842 4.340 0.001 0.000 0.278 115 L C -0.261 176.453 176.870 -0.260 0.000 1.106 115 L CA -0.125 54.598 54.840 -0.195 0.000 0.824 115 L CB 1.298 43.235 42.059 -0.204 0.000 1.142 115 L HN 0.423 nan 8.230 nan 0.000 0.443 116 V N 4.259 124.106 119.914 -0.112 0.000 2.409 116 V HA 0.347 4.468 4.120 0.001 0.000 0.291 116 V C -0.632 175.552 176.094 0.150 0.000 1.020 116 V CA -0.577 61.701 62.300 -0.036 0.000 0.848 116 V CB 1.265 33.122 31.823 0.056 0.000 0.990 116 V HN 0.442 nan 8.190 nan 0.000 0.430 117 Y N 3.089 123.446 120.300 0.096 0.000 2.331 117 Y HA 0.477 5.028 4.550 0.001 0.000 0.338 117 Y C 0.316 176.284 175.900 0.113 0.000 0.992 117 Y CA -0.770 57.378 58.100 0.080 0.000 1.121 117 Y CB 1.755 40.273 38.460 0.096 0.000 1.184 117 Y HN 0.565 nan 8.280 nan 0.000 0.469 118 N N 4.139 122.952 118.700 0.188 0.000 2.443 118 N HA 0.517 5.258 4.740 0.001 0.000 0.269 118 N C -1.515 173.993 175.510 -0.002 0.000 0.985 118 N CA -0.319 52.794 53.050 0.105 0.000 0.921 118 N CB 1.136 39.633 38.487 0.017 0.000 1.195 118 N HN 0.473 nan 8.380 nan 0.000 0.492 119 I N 1.832 122.416 120.570 0.023 0.000 2.465 119 I HA 0.392 4.562 4.170 0.001 0.000 0.291 119 I C -0.316 175.774 176.117 -0.046 0.000 1.014 119 I CA -0.745 60.520 61.300 -0.059 0.000 1.093 119 I CB 1.867 39.864 38.000 -0.005 0.000 1.267 119 I HN 0.147 nan 8.210 nan 0.000 0.431 120 K N 6.811 127.156 120.400 -0.093 0.000 2.292 120 K HA 0.755 5.076 4.320 0.001 0.000 0.257 120 K C -1.175 175.395 176.600 -0.051 0.000 0.940 120 K CA -0.629 55.617 56.287 -0.069 0.000 0.811 120 K CB 2.710 35.167 32.500 -0.071 0.000 1.120 120 K HN 0.473 nan 8.250 nan 0.000 0.428 121 I N 3.480 124.032 120.570 -0.029 0.000 2.686 121 I HA 0.427 4.598 4.170 0.001 0.000 0.295 121 I C -1.084 175.059 176.117 0.043 0.000 1.114 121 I CA -0.926 60.394 61.300 0.034 0.000 1.038 121 I CB 1.981 40.054 38.000 0.122 0.000 1.238 121 I HN 0.340 nan 8.210 nan 0.000 0.420 122 L N 4.530 125.805 121.223 0.087 0.000 2.441 122 L HA 0.670 5.011 4.340 0.001 0.000 0.270 122 L C -0.312 176.653 176.870 0.158 0.000 0.973 122 L CA -0.444 54.457 54.840 0.102 0.000 0.842 122 L CB 2.053 44.153 42.059 0.067 0.000 1.239 122 L HN 0.713 nan 8.230 nan 0.000 0.406 123 G N 1.649 110.563 108.800 0.191 0.000 2.495 123 G HA2 0.708 4.669 3.960 0.001 0.000 0.318 123 G HA3 0.708 4.669 3.960 0.001 0.000 0.318 123 G C -0.889 174.185 174.900 0.290 0.000 1.257 123 G CA -0.535 44.739 45.100 0.289 0.000 0.962 123 G HN 0.796 nan 8.290 nan 0.000 0.483 124 C N 0.664 120.161 119.300 0.328 0.000 3.173 124 C HA 0.767 5.228 4.460 0.001 0.000 0.310 124 C C 0.345 175.444 174.990 0.182 0.000 1.306 124 C CA -1.009 58.153 59.018 0.241 0.000 1.426 124 C CB 1.399 29.224 27.740 0.142 0.000 1.800 124 C HN 0.840 nan 8.230 nan 0.000 0.470 125 N N -1.010 117.782 118.700 0.152 0.000 2.800 125 N HA -0.176 4.565 4.740 0.001 0.000 0.250 125 N C -0.679 174.839 175.510 0.014 0.000 1.078 125 N CA 1.145 54.245 53.050 0.082 0.000 0.804 125 N CB -1.698 36.838 38.487 0.082 0.000 1.135 125 N HN 0.831 nan 8.380 nan 0.000 0.565 126 F N 2.435 122.370 119.950 -0.026 0.000 2.541 126 F HA 0.164 4.692 4.527 0.001 0.000 0.378 126 F C -1.148 174.626 175.800 -0.044 0.000 1.068 126 F CA -1.376 56.572 58.000 -0.087 0.000 1.199 126 F CB 0.189 39.088 39.000 -0.167 0.000 1.091 126 F HN -0.079 nan 8.300 nan 0.000 0.555 127 P HA -0.022 nan 4.420 nan 0.000 0.264 127 P C -2.050 175.296 177.300 0.077 0.000 1.193 127 P CA -1.071 62.066 63.100 0.061 0.000 0.763 127 P CB 0.630 32.347 31.700 0.028 0.000 0.810 128 P HA -0.139 nan 4.420 nan 0.000 0.220 128 P C 0.594 177.919 177.300 0.042 0.000 1.148 128 P CA 1.331 64.466 63.100 0.058 0.000 0.803 128 P CB 0.188 31.919 31.700 0.052 0.000 0.782 129 N N -0.262 118.459 118.700 0.035 0.000 2.235 129 N HA 0.093 4.834 4.740 0.001 0.000 0.209 129 N C 1.149 176.672 175.510 0.021 0.000 1.122 129 N CA 0.172 53.237 53.050 0.024 0.000 0.845 129 N CB 0.352 38.851 38.487 0.020 0.000 1.004 129 N HN 0.140 nan 8.380 nan 0.000 0.499 130 G N 1.715 110.533 108.800 0.030 0.000 2.599 130 G HA2 0.161 4.122 3.960 0.001 0.000 0.264 130 G HA3 0.161 4.122 3.960 0.001 0.000 0.264 130 G C -1.127 173.784 174.900 0.017 0.000 1.200 130 G CA -0.798 44.317 45.100 0.025 0.000 0.896 130 G HN -0.050 nan 8.290 nan 0.000 0.536 131 P HA -0.076 nan 4.420 nan 0.000 0.218 131 P C 1.210 178.501 177.300 -0.014 0.000 1.149 131 P CA 0.416 63.509 63.100 -0.012 0.000 0.817 131 P CB 0.065 31.748 31.700 -0.028 0.000 0.785 135 K N 1.126 121.525 120.400 -0.002 0.000 3.150 135 K HA -0.183 4.138 4.320 0.001 0.000 0.267 135 K C -0.294 176.298 176.600 -0.013 0.000 1.028 135 K CA 0.818 57.102 56.287 -0.005 0.000 0.753 135 K CB -0.964 31.532 32.500 -0.007 0.000 1.288 135 K HN 0.091 nan 8.250 nan 0.000 0.473 136 K N 1.148 121.533 120.400 -0.024 0.000 3.135 136 K HA 0.066 4.387 4.320 0.001 0.000 0.210 136 K C -0.025 176.540 176.600 -0.058 0.000 1.176 136 K CA -0.010 56.256 56.287 -0.034 0.000 1.064 136 K CB 0.888 33.371 32.500 -0.030 0.000 1.009 136 K HN 0.341 nan 8.250 nan 0.000 0.472 137 T N -2.385 112.130 114.554 -0.067 0.000 2.885 137 T HA 0.356 4.707 4.350 0.001 0.000 0.285 137 T C 0.155 174.796 174.700 -0.097 0.000 1.019 137 T CA -0.853 61.178 62.100 -0.115 0.000 1.010 137 T CB 1.985 70.757 68.868 -0.160 0.000 1.022 137 T HN -0.048 nan 8.240 nan 0.000 0.466 138 Q N 0.910 120.634 119.800 -0.126 0.000 2.233 138 Q HA 0.579 4.920 4.340 0.001 0.000 0.340 138 Q C 0.532 176.485 176.000 -0.077 0.000 0.899 138 Q CA 0.283 56.039 55.803 -0.080 0.000 1.139 138 Q CB 0.731 29.426 28.738 -0.071 0.000 1.273 138 Q HN 1.419 nan 8.270 nan 0.000 0.431 139 G N -0.319 108.406 108.800 -0.126 0.000 2.712 139 G HA2 -0.197 3.764 3.960 0.001 0.000 0.686 139 G HA3 -0.197 3.764 3.960 0.001 0.000 0.686 139 G C -1.015 173.792 174.900 -0.155 0.000 1.321 139 G CA -1.103 43.941 45.100 -0.092 0.000 0.813 139 G HN 0.219 nan 8.290 nan 0.000 0.599 140 W N 0.391 121.724 121.300 0.054 0.000 2.251 140 W HA 0.586 5.246 4.660 0.001 0.000 0.329 140 W C 0.705 177.237 176.519 0.022 0.000 1.234 140 W CA -0.100 57.268 57.345 0.039 0.000 1.228 140 W CB 0.891 30.353 29.460 0.003 0.000 1.135 140 W HN 0.784 nan 8.180 nan 0.000 0.576 141 E N 3.587 123.978 120.200 0.318 0.000 2.318 141 E HA 0.298 4.649 4.350 0.001 0.000 0.265 141 E C -1.976 174.688 176.600 0.106 0.000 1.069 141 E CA -1.914 54.593 56.400 0.179 0.000 0.893 141 E CB 0.367 30.160 29.700 0.156 0.000 1.076 141 E HN -0.024 nan 8.360 nan 0.000 0.414 142 P HA 0.049 nan 4.420 nan 0.000 0.271 142 P C -0.513 176.764 177.300 -0.039 0.000 1.233 142 P CA -0.310 62.760 63.100 -0.049 0.000 0.789 142 P CB 0.338 32.018 31.700 -0.034 0.000 0.951 143 C N -0.978 118.285 119.300 -0.063 0.000 3.236 143 C HA 0.746 5.207 4.460 0.001 0.000 0.312 143 C C -0.590 174.397 174.990 -0.004 0.000 1.374 143 C CA -0.838 58.163 59.018 -0.029 0.000 1.455 143 C CB 1.293 29.010 27.740 -0.038 0.000 1.834 143 C HN 0.768 nan 8.230 nan 0.000 0.460 144 C N 1.794 121.095 119.300 0.002 0.000 2.346 144 C HA 0.723 5.183 4.460 0.001 0.000 0.326 144 C C -0.082 174.941 174.990 0.054 0.000 1.224 144 C CA 0.215 59.248 59.018 0.025 0.000 1.408 144 C CB -0.161 27.579 27.740 -0.001 0.000 2.089 144 C HN 1.090 nan 8.230 nan 0.000 0.456 148 Y N -2.000 118.071 120.300 -0.383 0.000 2.592 148 Y HA 0.574 5.125 4.550 0.001 0.000 0.334 148 Y C -0.494 175.335 175.900 -0.117 0.000 1.136 148 Y CA -1.185 56.804 58.100 -0.184 0.000 1.042 148 Y CB 1.159 39.623 38.460 0.007 0.000 1.325 148 Y HN 0.556 nan 8.280 nan 0.000 0.457 149 T N 0.524 115.095 114.554 0.029 0.000 2.913 149 T HA 0.727 5.078 4.350 0.001 0.000 0.287 149 T C -0.504 174.232 174.700 0.060 0.000 1.008 149 T CA -0.663 61.404 62.100 -0.053 0.000 1.067 149 T CB 1.730 70.573 68.868 -0.040 0.000 0.996 149 T HN 1.029 nan 8.240 nan 0.000 0.513 150 R N 1.165 121.661 120.500 -0.006 0.000 2.633 150 R HA 0.257 4.598 4.340 0.001 0.000 0.256 150 R C -1.339 174.963 176.300 0.003 0.000 1.131 150 R CA -0.357 55.767 56.100 0.041 0.000 0.994 150 R CB 0.886 31.246 30.300 0.099 0.000 1.261 150 R HN 0.826 nan 8.270 nan 0.000 0.446 151 D N 3.022 123.431 120.400 0.015 0.000 2.837 151 D HA -0.190 4.450 4.640 0.001 0.000 0.230 151 D C 0.708 177.012 176.300 0.005 0.000 1.152 151 D CA 2.119 56.125 54.000 0.010 0.000 0.736 151 D CB -0.969 39.837 40.800 0.010 0.000 1.084 151 D HN 1.094 nan 8.370 nan 0.000 0.429 152 G N -2.099 106.701 108.800 0.001 0.000 2.179 152 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 152 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 152 G C 0.496 175.399 174.900 0.005 0.000 0.977 152 G CA 1.236 46.341 45.100 0.009 0.000 0.641 152 G HN 1.215 nan 8.290 nan 0.000 0.533 153 V N -2.807 117.079 119.914 -0.045 0.000 3.181 153 V HA 0.931 5.052 4.120 0.001 0.000 0.314 153 V C 0.058 175.965 176.094 -0.312 0.000 1.173 153 V CA -1.408 60.829 62.300 -0.105 0.000 1.052 153 V CB 1.988 33.792 31.823 -0.032 0.000 1.123 153 V HN 0.777 nan 8.190 nan 0.000 0.454 154 L N 1.231 122.134 121.223 -0.533 0.000 2.296 154 L HA 0.753 5.094 4.340 0.001 0.000 0.286 154 L C -0.288 176.395 176.870 -0.312 0.000 1.023 154 L CA 0.146 54.635 54.840 -0.586 0.000 0.812 154 L CB 0.586 42.002 42.059 -1.071 0.000 1.223 154 L HN 0.984 nan 8.230 nan 0.000 0.421 155 C N 2.801 121.819 119.300 -0.470 0.000 2.358 155 C HA 0.975 5.436 4.460 0.001 0.000 0.354 155 C C 0.594 175.237 174.990 -0.578 0.000 1.183 155 C CA -0.450 58.230 59.018 -0.564 0.000 2.150 155 C CB 1.009 28.240 27.740 -0.848 0.000 2.361 155 C HN 0.993 nan 8.230 nan 0.000 0.535 156 G N 0.838 109.420 108.800 -0.363 0.000 2.719 156 G HA2 0.638 4.599 3.960 0.001 0.000 0.298 156 G HA3 0.638 4.599 3.960 0.001 0.000 0.298 156 G C -2.019 172.839 174.900 -0.069 0.000 1.411 156 G CA -0.229 44.772 45.100 -0.165 0.000 0.991 156 G HN 0.693 nan 8.290 nan 0.000 0.509 157 Q N 0.137 119.965 119.800 0.046 0.000 2.305 157 Q HA 0.662 5.003 4.340 0.001 0.000 0.271 157 Q C -1.230 174.833 176.000 0.104 0.000 1.046 157 Q CA -0.717 55.173 55.803 0.145 0.000 0.798 157 Q CB 2.977 31.890 28.738 0.292 0.000 1.286 157 Q HN 0.547 nan 8.270 nan 0.000 0.435 158 T N 1.437 116.055 114.554 0.106 0.000 2.916 158 T HA 0.590 4.940 4.350 0.001 0.000 0.305 158 T C -1.121 173.597 174.700 0.030 0.000 1.119 158 T CA -0.590 61.532 62.100 0.036 0.000 1.008 158 T CB 1.472 70.327 68.868 -0.022 0.000 1.129 158 T HN 0.222 nan 8.240 nan 0.000 0.480 162 L N 3.032 124.303 121.223 0.080 0.000 2.281 162 L HA 0.336 4.677 4.340 0.001 0.000 0.285 162 L C 0.305 177.072 176.870 -0.172 0.000 1.074 162 L CA -0.559 54.051 54.840 -0.384 0.000 0.817 162 L CB 0.983 42.597 42.059 -0.742 0.000 1.168 162 L HN 0.770 nan 8.230 nan 0.000 0.434 163 K N 3.437 123.712 120.400 -0.207 0.000 2.451 163 K HA 0.111 4.432 4.320 0.001 0.000 0.280 163 K C -0.536 175.892 176.600 -0.287 0.000 1.020 163 K CA -0.280 55.795 56.287 -0.353 0.000 1.008 163 K CB 0.515 32.875 32.500 -0.233 0.000 0.917 163 K HN 0.548 nan 8.250 nan 0.000 0.478 164 C N 2.115 121.231 119.300 -0.307 0.000 2.401 164 C HA 0.442 4.903 4.460 0.001 0.000 0.356 164 C C 1.931 176.837 174.990 -0.140 0.000 1.192 164 C CA -0.447 58.464 59.018 -0.178 0.000 2.028 164 C CB 1.202 28.865 27.740 -0.127 0.000 2.344 164 C HN 1.025 nan 8.230 nan 0.000 0.525 165 A N 1.475 124.241 122.820 -0.091 0.000 2.200 165 A HA -0.194 4.126 4.320 0.001 0.000 0.210 165 A C 1.051 178.598 177.584 -0.062 0.000 1.266 165 A CA 1.946 53.944 52.037 -0.065 0.000 0.839 165 A CB -0.954 18.020 19.000 -0.044 0.000 0.813 165 A HN 0.891 nan 8.150 nan 0.000 0.520 166 D N 0.341 120.714 120.400 -0.046 0.000 2.911 166 D HA 0.360 5.001 4.640 0.001 0.000 0.233 166 D C 1.123 177.399 176.300 -0.041 0.000 1.134 166 D CA 1.351 55.329 54.000 -0.036 0.000 1.011 166 D CB -1.095 39.692 40.800 -0.022 0.000 1.174 166 D HN 0.908 nan 8.370 nan 0.000 0.440 167 G N 0.716 109.478 108.800 -0.064 0.000 2.179 167 G HA2 -0.310 3.651 3.960 0.001 0.000 0.257 167 G HA3 -0.310 3.651 3.960 0.001 0.000 0.257 167 G C 0.517 175.369 174.900 -0.081 0.000 1.010 167 G CA -0.187 44.872 45.100 -0.068 0.000 0.736 167 G HN 0.368 nan 8.290 nan 0.000 0.513 168 N N -0.264 118.368 118.700 -0.113 0.000 2.538 168 N HA 0.561 5.302 4.740 0.001 0.000 0.292 168 N C -0.473 174.890 175.510 -0.246 0.000 1.262 168 N CA -0.253 52.750 53.050 -0.079 0.000 0.976 168 N CB 0.649 39.117 38.487 -0.031 0.000 1.161 168 N HN 0.284 nan 8.380 nan 0.000 0.598 169 H N 0.467 119.532 119.070 -0.008 0.000 2.856 169 H HA 0.256 4.813 4.556 0.002 0.000 0.355 169 H C -0.983 174.348 175.328 0.005 0.000 1.079 169 H CA -0.596 55.447 56.048 -0.009 0.000 1.240 169 H CB 2.251 32.016 29.762 0.005 0.000 1.701 169 H HN 0.265 nan 8.280 nan 0.000 0.527 170 L N 3.947 125.228 121.223 0.096 0.000 2.257 170 L HA 0.263 4.603 4.340 0.001 0.000 0.290 170 L C 0.411 177.374 176.870 0.155 0.000 1.044 170 L CA -0.214 54.691 54.840 0.109 0.000 0.810 170 L CB 0.856 42.971 42.059 0.094 0.000 1.193 170 L HN 0.668 nan 8.230 nan 0.000 0.425 171 T N 2.106 116.737 114.554 0.129 0.000 2.928 171 T HA 0.725 5.076 4.350 0.001 0.000 0.284 171 T C 0.060 174.771 174.700 0.019 0.000 1.008 171 T CA -0.342 61.816 62.100 0.096 0.000 1.057 171 T CB 1.097 69.995 68.868 0.050 0.000 1.018 171 T HN 0.916 nan 8.240 nan 0.000 0.493 172 C N 1.276 120.543 119.300 -0.054 0.000 3.241 172 C HA 0.848 5.309 4.460 0.001 0.000 0.312 172 C C -1.080 173.855 174.990 -0.091 0.000 1.350 172 C CA -1.019 57.855 59.018 -0.241 0.000 1.415 172 C CB 0.821 28.097 27.740 -0.773 0.000 1.770 172 C HN 1.173 nan 8.230 nan 0.000 0.466 173 H N 0.890 119.830 119.070 -0.216 0.000 2.658 173 H HA 0.797 5.354 4.556 0.002 0.000 0.337 173 H C -1.649 173.600 175.328 -0.132 0.000 1.009 173 H CA -0.921 55.048 56.048 -0.131 0.000 1.231 173 H CB 1.061 30.771 29.762 -0.086 0.000 1.508 173 H HN 0.681 nan 8.280 nan 0.000 0.517 174 L N 5.564 126.875 121.223 0.146 0.000 2.295 174 L HA 0.530 4.871 4.340 0.001 0.000 0.285 174 L C 0.183 177.008 176.870 -0.075 0.000 1.035 174 L CA -0.235 54.578 54.840 -0.044 0.000 0.806 174 L CB 1.209 43.224 42.059 -0.074 0.000 1.214 174 L HN 0.562 nan 8.230 nan 0.000 0.426 175 R N 1.880 122.280 120.500 -0.167 0.000 2.435 175 R HA 0.706 5.047 4.340 0.001 0.000 0.308 175 R C -1.024 175.195 176.300 -0.135 0.000 0.975 175 R CA -0.531 55.478 56.100 -0.153 0.000 0.867 175 R CB 1.734 31.904 30.300 -0.217 0.000 1.171 175 R HN 0.563 nan 8.270 nan 0.000 0.470 176 T N 0.845 115.285 114.554 -0.188 0.000 2.893 176 T HA 0.447 4.798 4.350 0.001 0.000 0.291 176 T C -0.331 174.129 174.700 -0.399 0.000 1.028 176 T CA -0.639 61.266 62.100 -0.325 0.000 0.995 176 T CB 2.212 70.733 68.868 -0.578 0.000 1.051 176 T HN 0.286 nan 8.240 nan 0.000 0.470 177 T N 2.499 116.830 114.554 -0.373 0.000 2.840 177 T HA 0.496 4.847 4.350 0.001 0.000 0.287 177 T C -1.247 173.298 174.700 -0.258 0.000 0.991 177 T CA -0.486 61.453 62.100 -0.267 0.000 0.964 177 T CB 0.295 69.101 68.868 -0.102 0.000 0.954 177 T HN 0.435 nan 8.240 nan 0.000 0.438 178 Y N 2.204 122.532 120.300 0.047 0.000 2.330 178 Y HA 0.555 5.106 4.550 0.002 0.000 0.336 178 Y C 0.949 176.969 175.900 0.199 0.000 1.036 178 Y CA -1.080 57.136 58.100 0.194 0.000 1.125 178 Y CB 1.238 39.793 38.460 0.159 0.000 1.194 178 Y HN 0.301 nan 8.280 nan 0.000 0.469 179 R N 1.930 122.685 120.500 0.425 0.000 2.371 179 R HA 0.333 4.674 4.340 0.001 0.000 0.312 179 R C -0.490 175.970 176.300 0.267 0.000 0.980 179 R CA -0.594 55.693 56.100 0.311 0.000 0.867 179 R CB 1.732 32.150 30.300 0.196 0.000 1.163 179 R HN 0.628 nan 8.270 nan 0.000 0.492 180 S N 1.406 117.182 115.700 0.127 0.000 2.579 180 S HA 0.069 4.539 4.470 0.001 0.000 0.275 180 S C 0.996 175.579 174.600 -0.027 0.000 1.345 180 S CA -0.281 57.822 58.200 -0.163 0.000 1.031 180 S CB 0.640 63.445 63.200 -0.660 0.000 0.892 180 S HN 0.480 nan 8.310 nan 0.000 0.529 181 K N 2.136 122.520 120.400 -0.026 0.000 2.426 181 K HA 0.178 4.499 4.320 0.001 0.000 0.193 181 K C 0.368 176.948 176.600 -0.032 0.000 1.028 181 K CA 0.311 56.595 56.287 -0.005 0.000 1.047 181 K CB 0.019 32.525 32.500 0.010 0.000 0.821 181 K HN 0.517 nan 8.250 nan 0.000 0.513 182 K N 0.772 121.124 120.400 -0.081 0.000 2.126 182 K HA 0.315 4.636 4.320 0.001 0.000 0.257 182 K C -0.100 176.471 176.600 -0.049 0.000 1.007 182 K CA -0.294 55.949 56.287 -0.074 0.000 0.928 182 K CB 1.142 33.570 32.500 -0.120 0.000 1.013 182 K HN -0.039 nan 8.250 nan 0.000 0.473 183 A N 1.014 123.816 122.820 -0.030 0.000 2.286 183 A HA 0.418 4.738 4.320 0.001 0.000 0.286 183 A C 1.062 178.638 177.584 -0.012 0.000 1.097 183 A CA 0.296 52.325 52.037 -0.013 0.000 0.821 183 A CB 0.771 19.767 19.000 -0.007 0.000 1.076 183 A HN 0.866 nan 8.150 nan 0.000 0.490 184 A N 0.861 123.683 122.820 0.003 0.000 1.927 184 A HA -0.195 4.126 4.320 0.001 0.000 0.220 184 A C 1.873 179.458 177.584 0.002 0.000 1.185 184 A CA 2.178 54.221 52.037 0.009 0.000 0.639 184 A CB -0.579 18.430 19.000 0.015 0.000 0.820 184 A HN 0.852 nan 8.150 nan 0.000 0.451 185 K N -0.658 119.741 120.400 -0.001 0.000 2.283 185 K HA 0.046 4.367 4.320 0.001 0.000 0.202 185 K C 1.579 178.174 176.600 -0.008 0.000 1.048 185 K CA 0.876 57.162 56.287 -0.002 0.000 0.948 185 K CB -0.172 32.328 32.500 -0.001 0.000 0.742 185 K HN 0.458 nan 8.250 nan 0.000 0.458 186 A N 0.477 123.287 122.820 -0.017 0.000 2.387 186 A HA 0.168 4.489 4.320 0.001 0.000 0.234 186 A C -0.023 177.536 177.584 -0.041 0.000 1.253 186 A CA -0.028 51.994 52.037 -0.025 0.000 0.894 186 A CB 0.336 19.320 19.000 -0.028 0.000 0.963 186 A HN -0.022 nan 8.150 nan 0.000 0.508 187 L N -0.867 120.333 121.223 -0.038 0.000 2.342 187 L HA 0.715 5.056 4.340 0.001 0.000 0.271 187 L C 0.475 177.333 176.870 -0.019 0.000 1.008 187 L CA -0.179 54.631 54.840 -0.049 0.000 0.818 187 L CB 0.758 42.787 42.059 -0.049 0.000 1.296 187 L HN 0.432 nan 8.230 nan 0.000 0.427 191 P HA 0.251 nan 4.420 nan 0.000 0.286 191 P C -0.279 177.237 177.300 0.360 0.000 1.293 191 P CA -0.436 62.811 63.100 0.245 0.000 0.770 191 P CB 0.608 32.461 31.700 0.255 0.000 1.206 192 F N 2.000 122.059 119.950 0.180 0.000 2.578 192 F HA 0.106 4.633 4.527 0.001 0.000 0.376 192 F C 0.928 176.818 175.800 0.149 0.000 1.085 192 F CA 0.954 59.011 58.000 0.094 0.000 1.260 192 F CB 0.133 39.123 39.000 -0.018 0.000 1.095 192 F HN 0.401 nan 8.300 nan 0.000 0.573 193 H N 3.459 122.139 119.070 -0.650 0.000 2.918 193 H HA 0.434 4.991 4.556 0.001 0.000 0.303 193 H C -1.895 172.924 175.328 -0.849 0.000 1.380 193 H CA -1.222 54.509 56.048 -0.528 0.000 1.134 193 H CB 0.698 30.256 29.762 -0.339 0.000 1.842 193 H HN 0.480 nan 8.280 nan 0.000 0.533 194 F N -0.165 119.697 119.950 -0.147 0.000 2.598 194 F HA 0.586 5.113 4.527 0.001 0.000 0.327 194 F C 0.413 176.116 175.800 -0.162 0.000 1.057 194 F CA -0.963 56.924 58.000 -0.188 0.000 0.957 194 F CB 2.297 41.262 39.000 -0.057 0.000 1.278 194 F HN 0.513 nan 8.300 nan 0.000 0.484 195 S N 0.832 116.561 115.700 0.050 0.000 2.733 195 S HA 0.364 4.835 4.470 0.001 0.000 0.294 195 S C -1.584 173.010 174.600 -0.009 0.000 1.149 195 S CA -0.823 57.347 58.200 -0.049 0.000 1.034 195 S CB 0.399 63.522 63.200 -0.130 0.000 1.015 195 S HN 0.505 nan 8.310 nan 0.000 0.486 196 D N 2.985 123.378 120.400 -0.011 0.000 2.304 196 D HA 0.280 4.921 4.640 0.001 0.000 0.247 196 D C -0.233 176.105 176.300 0.062 0.000 1.089 196 D CA 0.219 54.227 54.000 0.013 0.000 0.910 196 D CB 0.816 41.613 40.800 -0.005 0.000 1.199 196 D HN 0.737 nan 8.370 nan 0.000 0.426 197 H N 0.667 119.705 119.070 -0.053 0.000 2.865 197 H HA 0.440 4.997 4.556 0.001 0.000 0.362 197 H C -1.168 174.148 175.328 -0.020 0.000 1.114 197 H CA -0.895 55.121 56.048 -0.053 0.000 1.208 197 H CB 1.638 31.346 29.762 -0.091 0.000 1.727 197 H HN 0.275 nan 8.280 nan 0.000 0.534 198 R N 5.952 126.431 120.500 -0.034 0.000 2.513 198 R HA 0.282 4.623 4.340 0.001 0.000 0.283 198 R C -3.033 173.196 176.300 -0.118 0.000 1.535 198 R CA -1.720 54.288 56.100 -0.153 0.000 1.315 198 R CB 1.104 31.402 30.300 -0.003 0.000 1.163 198 R HN 0.401 nan 8.270 nan 0.000 0.573 199 P HA 0.179 nan 4.420 nan 0.000 0.281 199 P C -1.238 176.134 177.300 0.120 0.000 1.252 199 P CA -0.115 62.991 63.100 0.010 0.000 0.778 199 P CB 1.502 33.166 31.700 -0.060 0.000 0.895 200 E N 2.466 122.783 120.200 0.194 0.000 2.321 200 E HA 0.435 4.786 4.350 0.001 0.000 0.278 200 E C -0.706 176.039 176.600 0.242 0.000 0.902 200 E CA -0.705 55.809 56.400 0.190 0.000 0.758 200 E CB 2.141 31.917 29.700 0.127 0.000 1.213 200 E HN 0.409 nan 8.360 nan 0.000 0.426 201 I N 3.301 124.010 120.570 0.231 0.000 2.307 201 I HA 0.088 4.259 4.170 0.001 0.000 0.289 201 I C 1.166 177.389 176.117 0.177 0.000 1.021 201 I CA -0.373 61.083 61.300 0.260 0.000 1.224 201 I CB 1.191 39.376 38.000 0.307 0.000 1.376 201 I HN 0.454 nan 8.210 nan 0.000 0.470 202 V N 2.588 122.600 119.914 0.162 0.000 3.650 202 V HA 0.310 4.431 4.120 0.001 0.000 0.271 202 V C 0.472 176.599 176.094 0.055 0.000 1.281 202 V CA 0.450 62.788 62.300 0.064 0.000 1.120 202 V CB -0.414 31.381 31.823 -0.048 0.000 0.856 202 V HN 0.773 nan 8.190 nan 0.000 0.443 203 K N -0.059 120.388 120.400 0.079 0.000 2.569 203 K HA 0.633 4.954 4.320 0.001 0.000 0.259 203 K C -2.161 174.409 176.600 -0.050 0.000 0.932 203 K CA -0.502 55.793 56.287 0.013 0.000 0.833 203 K CB 2.893 35.399 32.500 0.010 0.000 1.340 203 K HN -0.008 nan 8.250 nan 0.000 0.429 204 V N 2.955 122.784 119.914 -0.142 0.000 2.588 204 V HA 0.606 4.727 4.120 0.001 0.000 0.304 204 V C -0.553 175.349 176.094 -0.321 0.000 1.042 204 V CA -0.420 61.662 62.300 -0.365 0.000 0.877 204 V CB 1.549 33.172 31.823 -0.333 0.000 0.996 204 V HN 0.971 nan 8.190 nan 0.000 0.425 205 S N 2.074 117.532 115.700 -0.404 0.000 2.776 205 S HA 0.662 5.133 4.470 0.001 0.000 0.292 205 S C -0.525 173.911 174.600 -0.274 0.000 1.187 205 S CA -0.739 57.302 58.200 -0.265 0.000 0.834 205 S CB 1.768 64.863 63.200 -0.175 0.000 1.199 205 S HN 0.799 nan 8.310 nan 0.000 0.514 206 E N 0.907 121.001 120.200 -0.177 0.000 2.230 206 E HA -0.239 4.112 4.350 0.001 0.000 0.206 206 E C -0.332 176.179 176.600 -0.148 0.000 1.309 206 E CA 0.658 56.973 56.400 -0.141 0.000 0.697 206 E CB -2.010 27.614 29.700 -0.126 0.000 1.146 206 E HN 0.900 nan 8.360 nan 0.000 0.363 207 N N -0.618 117.999 118.700 -0.138 0.000 2.740 207 N HA -0.220 4.521 4.740 0.001 0.000 0.248 207 N C 0.467 175.886 175.510 -0.152 0.000 1.062 207 N CA 2.235 55.214 53.050 -0.119 0.000 0.704 207 N CB -1.162 37.277 38.487 -0.080 0.000 0.968 207 N HN 1.008 nan 8.380 nan 0.000 0.547 208 G N -1.049 107.602 108.800 -0.247 0.000 2.295 208 G HA2 -0.287 3.673 3.960 0.001 0.000 0.287 208 G HA3 -0.287 3.673 3.960 0.001 0.000 0.287 208 G C 0.729 175.444 174.900 -0.309 0.000 1.055 208 G CA 1.277 46.176 45.100 -0.336 0.000 0.922 208 G HN 1.410 nan 8.290 nan 0.000 0.503 209 T N -3.928 110.408 114.554 -0.364 0.000 2.986 209 T HA 0.548 4.899 4.350 0.001 0.000 0.264 209 T C 0.369 174.960 174.700 -0.181 0.000 0.964 209 T CA 0.530 62.551 62.100 -0.132 0.000 0.895 209 T CB 0.564 69.395 68.868 -0.062 0.000 1.163 209 T HN 1.015 nan 8.240 nan 0.000 0.517 210 L N 1.867 122.797 121.223 -0.488 0.000 2.349 210 L HA 0.765 5.106 4.340 0.001 0.000 0.278 210 L C -2.049 174.464 176.870 -0.595 0.000 0.996 210 L CA -1.404 53.239 54.840 -0.328 0.000 0.825 210 L CB 1.093 43.029 42.059 -0.205 0.000 1.243 210 L HN 0.129 nan 8.230 nan 0.000 0.412 211 F N 2.928 122.717 119.950 -0.269 0.000 2.493 211 F HA 0.430 4.958 4.527 0.001 0.000 0.329 211 F C 0.237 175.995 175.800 -0.071 0.000 1.126 211 F CA -0.715 57.145 58.000 -0.234 0.000 0.937 211 F CB 1.665 40.364 39.000 -0.501 0.000 1.146 211 F HN 0.465 nan 8.300 nan 0.000 0.442 212 E N 3.599 123.884 120.200 0.142 0.000 2.089 212 E HA 0.178 4.529 4.350 0.001 0.000 0.284 212 E C -0.939 175.819 176.600 0.264 0.000 1.023 212 E CA -0.325 56.173 56.400 0.164 0.000 0.819 212 E CB 0.768 30.566 29.700 0.164 0.000 1.076 212 E HN 0.712 nan 8.360 nan 0.000 0.396 213 Q N 3.158 123.085 119.800 0.212 0.000 2.309 213 Q HA 0.315 4.656 4.340 0.001 0.000 0.264 213 Q C -1.409 174.662 176.000 0.119 0.000 1.008 213 Q CA -0.755 55.203 55.803 0.259 0.000 0.853 213 Q CB 1.167 30.066 28.738 0.269 0.000 1.314 213 Q HN 0.608 nan 8.270 nan 0.000 0.448 214 H N 0.630 119.791 119.070 0.151 0.000 2.894 214 H HA 0.520 5.077 4.556 0.001 0.000 0.368 214 H C -1.273 174.143 175.328 0.146 0.000 1.181 214 H CA -0.679 55.446 56.048 0.128 0.000 1.146 214 H CB 1.873 31.695 29.762 0.101 0.000 1.839 214 H HN 0.641 nan 8.280 nan 0.000 0.557 215 E N -0.414 119.936 120.200 0.250 0.000 2.380 215 E HA 0.634 4.984 4.350 0.001 0.000 0.281 215 E C -1.598 175.108 176.600 0.176 0.000 0.999 215 E CA -0.889 55.650 56.400 0.232 0.000 0.800 215 E CB 1.700 31.556 29.700 0.260 0.000 1.228 215 E HN 0.357 nan 8.360 nan 0.000 0.436 216 S N 0.943 116.747 115.700 0.174 0.000 2.526 216 S HA 0.877 5.348 4.470 0.001 0.000 0.293 216 S C -1.346 173.325 174.600 0.118 0.000 1.092 216 S CA -0.429 57.841 58.200 0.117 0.000 0.980 216 S CB 1.362 64.617 63.200 0.091 0.000 1.048 216 S HN 0.818 nan 8.310 nan 0.000 0.483 217 S N 1.073 116.806 115.700 0.054 0.000 2.541 217 S HA 0.853 5.324 4.470 0.001 0.000 0.271 217 S C -1.434 173.150 174.600 -0.027 0.000 1.133 217 S CA -0.737 57.470 58.200 0.012 0.000 0.876 217 S CB 1.477 64.639 63.200 -0.063 0.000 1.105 217 S HN 0.454 nan 8.310 nan 0.000 0.470 218 V N 0.926 120.804 119.914 -0.060 0.000 2.711 218 V HA 0.793 4.914 4.120 0.001 0.000 0.304 218 V C -0.111 175.874 176.094 -0.181 0.000 1.097 218 V CA -0.606 61.635 62.300 -0.099 0.000 0.906 218 V CB 1.574 33.367 31.823 -0.049 0.000 1.015 218 V HN 1.326 nan 8.190 nan 0.000 0.427 219 A N 5.832 128.435 122.820 -0.363 0.000 2.290 219 A HA 0.981 5.302 4.320 0.001 0.000 0.310 219 A C 0.053 177.428 177.584 -0.350 0.000 1.202 219 A CA -0.397 51.326 52.037 -0.524 0.000 0.837 219 A CB 0.667 18.749 19.000 -1.530 0.000 1.139 219 A HN 1.066 nan 8.150 nan 0.000 0.509 220 R N 0.822 121.212 120.500 -0.184 0.000 2.826 220 R HA 0.630 4.971 4.340 0.001 0.000 0.269 220 R C -1.660 174.631 176.300 -0.014 0.000 1.031 220 R CA -0.845 55.167 56.100 -0.146 0.000 0.900 220 R CB 0.527 30.817 30.300 -0.016 0.000 1.318 220 R HN 0.433 nan 8.270 nan 0.000 0.447 221 Y N -0.498 119.946 120.300 0.240 0.000 2.618 221 Y HA 0.490 5.041 4.550 0.001 0.000 0.326 221 Y C 0.214 176.292 175.900 0.297 0.000 1.168 221 Y CA -1.458 56.858 58.100 0.358 0.000 1.269 221 Y CB 1.151 39.752 38.460 0.234 0.000 1.388 221 Y HN 0.637 nan 8.280 nan 0.000 0.528 222 C N 2.864 122.468 119.300 0.507 0.000 2.520 222 C HA 0.157 4.618 4.460 0.001 0.000 0.369 222 C C 0.978 176.055 174.990 0.146 0.000 1.244 222 C CA -0.274 58.845 59.018 0.169 0.000 1.677 222 C CB -1.692 26.136 27.740 0.147 0.000 2.324 222 C HN 0.914 nan 8.230 nan 0.000 0.557 223 Q N 2.987 122.839 119.800 0.087 0.000 2.352 223 Q HA 0.031 4.372 4.340 0.001 0.000 0.212 223 Q C 1.413 177.435 176.000 0.036 0.000 0.888 223 Q CA 0.974 56.823 55.803 0.076 0.000 0.934 223 Q CB -0.291 28.493 28.738 0.077 0.000 1.093 223 Q HN 0.831 nan 8.270 nan 0.000 0.523 224 T N -2.015 112.546 114.554 0.011 0.000 3.014 224 T HA 0.117 4.468 4.350 0.001 0.000 0.263 224 T C 0.866 175.567 174.700 0.003 0.000 1.078 224 T CA -0.023 62.077 62.100 -0.001 0.000 1.135 224 T CB -0.166 68.689 68.868 -0.023 0.000 0.895 224 T HN 0.240 nan 8.240 nan 0.000 0.480 225 C N 3.512 122.818 119.300 0.009 0.000 2.264 225 C HA 0.614 5.074 4.460 0.001 0.000 0.324 225 C C -2.079 172.926 174.990 0.026 0.000 1.267 225 C CA -1.799 57.227 59.018 0.013 0.000 1.618 225 C CB 0.353 28.099 27.740 0.010 0.000 2.278 225 C HN 0.445 nan 8.230 nan 0.000 0.499 226 P HA 0.155 nan 4.420 nan 0.000 0.267 226 P C -0.402 176.912 177.300 0.023 0.000 1.200 226 P CA 0.253 63.364 63.100 0.020 0.000 0.772 226 P CB 0.513 32.219 31.700 0.012 0.000 0.855 227 S N 1.316 117.029 115.700 0.022 0.000 2.566 227 S HA 0.211 4.682 4.470 0.001 0.000 0.324 227 S C 0.333 174.937 174.600 0.007 0.000 1.081 227 S CA -0.772 57.445 58.200 0.027 0.000 1.105 227 S CB 0.093 63.318 63.200 0.043 0.000 0.981 227 S HN 0.389 nan 8.310 nan 0.000 0.464 228 K N 5.165 125.570 120.400 0.008 0.000 2.968 228 K HA 0.305 4.626 4.320 0.001 0.000 0.249 228 K C 0.219 176.807 176.600 -0.020 0.000 1.062 228 K CA 0.213 56.497 56.287 -0.006 0.000 1.215 228 K CB -0.228 32.271 32.500 -0.001 0.000 1.097 228 K HN 0.725 nan 8.250 nan 0.000 0.462 229 L N -2.672 118.526 121.223 -0.042 0.000 3.048 229 L HA 0.233 4.574 4.340 0.001 0.000 0.278 229 L C 1.024 177.760 176.870 -0.224 0.000 1.057 229 L CA 0.350 55.122 54.840 -0.113 0.000 1.073 229 L CB 1.022 43.039 42.059 -0.070 0.000 1.802 229 L HN 0.393 nan 8.230 nan 0.000 0.562 230 G N -0.399 108.293 108.800 -0.181 0.000 2.192 230 G HA2 -0.161 3.800 3.960 0.001 0.000 0.193 230 G HA3 -0.161 3.800 3.960 0.001 0.000 0.193 230 G C 0.127 174.911 174.900 -0.194 0.000 0.999 230 G CA -0.462 44.529 45.100 -0.181 0.000 0.659 230 G HN 0.239 nan 8.290 nan 0.000 0.503 231 H N 1.088 120.131 119.070 -0.045 0.000 2.597 231 H HA 0.372 4.929 4.556 0.002 0.000 0.370 231 H C 1.161 176.434 175.328 -0.093 0.000 1.281 231 H CA 0.751 56.759 56.048 -0.067 0.000 1.422 231 H CB 0.601 30.331 29.762 -0.053 0.000 1.524 231 H HN 0.612 nan 8.280 nan 0.000 0.607 232 N N 0.000 118.693 118.700 -0.012 0.000 1.763 232 N HA 0.000 4.741 4.740 0.001 0.000 0.220 232 N CA 0.000 52.923 53.050 -0.212 0.000 0.885 232 N CB 0.000 38.023 38.487 -0.774 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667