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 2bpi_1_B DATA FIRST_RESID 1 DATA SEQUENCE VITLPKLKYA LNALSPHISE ETLNFHYNKH HAGYVNKLNT LIKDTPFAEK DATA SEQUENCE SLLDIVKESS GAIFNNAAQI WNHTFYWDSM GPDCGGEPHG EIKEKIQEDF DATA SEQUENCE GSFNNFKEQF SNILCGHFGS GWGWLALNNN NKLVILQTHD AGNPIKDNTG DATA SEQUENCE IPILTCDIWE HAYYIDYRND RASYVKAWWN LVNWNFANEN LKKAMQK 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.035 0.000 1.182 1 V CA 0.000 62.318 62.300 0.030 0.000 1.235 1 V CB 0.000 31.846 31.823 0.038 0.000 1.184 2 I N 3.479 124.073 120.570 0.039 0.000 2.379 2 I HA 0.583 4.753 4.170 0.000 0.000 0.290 2 I C 0.422 176.554 176.117 0.026 0.000 1.063 2 I CA 0.949 62.276 61.300 0.044 0.000 1.351 2 I CB 0.829 38.864 38.000 0.057 0.000 1.410 2 I HN 0.246 nan 8.210 nan 0.000 0.505 3 T N 6.833 121.401 114.554 0.024 0.000 2.888 3 T HA 0.440 4.790 4.350 0.000 0.000 0.284 3 T C -0.382 174.311 174.700 -0.011 0.000 1.017 3 T CA -0.594 61.505 62.100 -0.002 0.000 1.022 3 T CB 1.374 70.243 68.868 0.001 0.000 1.013 3 T HN 0.382 nan 8.240 nan 0.000 0.465 4 L N 5.643 126.825 121.223 -0.068 0.000 2.485 4 L HA 0.333 4.673 4.340 0.000 0.000 0.279 4 L C -2.272 174.572 176.870 -0.044 0.000 1.124 4 L CA -1.106 53.650 54.840 -0.140 0.000 0.888 4 L CB -0.303 41.581 42.059 -0.293 0.000 1.217 4 L HN 0.355 nan 8.230 nan 0.000 0.464 5 P HA 0.113 nan 4.420 nan 0.000 0.269 5 P C -1.019 176.327 177.300 0.077 0.000 1.209 5 P CA -0.263 62.873 63.100 0.060 0.000 0.776 5 P CB 0.469 32.225 31.700 0.095 0.000 0.876 6 K N 1.723 122.125 120.400 0.003 0.000 2.237 6 K HA 0.263 4.584 4.320 0.000 0.000 0.270 6 K C -0.167 176.286 176.600 -0.245 0.000 1.015 6 K CA -0.350 55.892 56.287 -0.076 0.000 0.949 6 K CB -0.027 32.420 32.500 -0.088 0.000 0.976 6 K HN 0.237 nan 8.250 nan 0.000 0.472 7 L N 3.237 124.149 121.223 -0.518 0.000 2.461 7 L HA 0.059 4.400 4.340 0.000 0.000 0.272 7 L C 0.980 177.482 176.870 -0.613 0.000 1.197 7 L CA 0.829 55.186 54.840 -0.805 0.000 0.836 7 L CB 0.589 41.984 42.059 -1.106 0.000 1.105 7 L HN 0.636 nan 8.230 nan 0.000 0.477 8 K N 3.454 123.422 120.400 -0.720 0.000 2.417 8 K HA 0.127 4.447 4.320 0.000 0.000 0.196 8 K C -1.135 175.293 176.600 -0.286 0.000 1.023 8 K CA 0.189 56.237 56.287 -0.399 0.000 1.122 8 K CB 0.006 32.368 32.500 -0.231 0.000 0.850 8 K HN 0.585 nan 8.250 nan 0.000 0.521 9 Y N -2.907 117.282 120.300 -0.186 0.000 2.689 9 Y HA 0.579 5.129 4.550 0.000 0.000 0.333 9 Y C -0.798 174.995 175.900 -0.179 0.000 1.208 9 Y CA -2.148 55.860 58.100 -0.154 0.000 1.055 9 Y CB 0.327 38.706 38.460 -0.135 0.000 1.304 9 Y HN -0.148 nan 8.280 nan 0.000 0.455 10 A N 1.129 124.017 122.820 0.114 0.000 2.366 10 A HA 0.439 4.759 4.320 0.000 0.000 0.249 10 A C 0.708 178.321 177.584 0.049 0.000 1.084 10 A CA -0.388 51.660 52.037 0.019 0.000 0.794 10 A CB 0.081 19.085 19.000 0.007 0.000 1.034 10 A HN 0.894 nan 8.150 nan 0.000 0.491 11 L N 0.844 122.048 121.223 -0.030 0.000 2.189 11 L HA -0.219 4.121 4.340 0.000 0.000 0.214 11 L C 2.096 178.980 176.870 0.023 0.000 1.097 11 L CA 2.079 56.905 54.840 -0.023 0.000 0.764 11 L CB -0.698 41.339 42.059 -0.037 0.000 0.900 11 L HN 0.917 nan 8.230 nan 0.000 0.436 12 N N -0.850 117.861 118.700 0.018 0.000 2.336 12 N HA 0.037 4.777 4.740 0.000 0.000 0.189 12 N C 1.557 177.067 175.510 0.001 0.000 1.113 12 N CA 0.828 53.886 53.050 0.014 0.000 0.858 12 N CB -0.331 38.158 38.487 0.004 0.000 0.970 12 N HN 0.186 nan 8.380 nan 0.000 0.471 13 A N 0.602 123.419 122.820 -0.004 0.000 2.067 13 A HA 0.104 4.424 4.320 0.000 0.000 0.219 13 A C 1.883 179.387 177.584 -0.133 0.000 1.158 13 A CA 0.634 52.625 52.037 -0.076 0.000 0.661 13 A CB -0.460 18.479 19.000 -0.102 0.000 0.801 13 A HN 0.327 nan 8.150 nan 0.000 0.452 14 L N -0.374 120.798 121.223 -0.086 0.000 2.640 14 L HA 0.136 4.476 4.340 0.000 0.000 0.230 14 L C 0.460 177.375 176.870 0.075 0.000 1.123 14 L CA -0.372 54.455 54.840 -0.022 0.000 0.900 14 L CB -0.002 42.058 42.059 0.002 0.000 1.146 14 L HN 0.102 nan 8.230 nan 0.000 0.484 15 S N 1.567 117.268 115.700 0.001 0.000 2.579 15 S HA 0.096 4.566 4.470 0.000 0.000 0.275 15 S C -1.173 173.261 174.600 -0.276 0.000 1.345 15 S CA -0.706 57.450 58.200 -0.074 0.000 1.031 15 S CB 0.633 63.805 63.200 -0.047 0.000 0.892 15 S HN 0.151 nan 8.310 nan 0.000 0.529 16 P HA -0.010 nan 4.420 nan 0.000 0.247 16 P C 0.554 177.775 177.300 -0.132 0.000 1.225 16 P CA 0.589 63.555 63.100 -0.223 0.000 0.768 16 P CB -0.032 31.561 31.700 -0.177 0.000 1.020 17 H N 0.162 119.316 119.070 0.140 0.000 2.333 17 H HA 0.145 4.701 4.556 0.001 0.000 0.302 17 H C 1.166 176.711 175.328 0.362 0.000 1.075 17 H CA 0.732 56.916 56.048 0.226 0.000 1.348 17 H CB 0.068 29.903 29.762 0.122 0.000 1.393 17 H HN 0.220 nan 8.280 nan 0.000 0.509 18 I N 1.590 122.395 120.570 0.391 0.000 2.509 18 I HA 0.120 4.291 4.170 0.000 0.000 0.293 18 I C 0.199 176.471 176.117 0.259 0.000 1.020 18 I CA -0.796 60.754 61.300 0.416 0.000 1.088 18 I CB 2.207 40.502 38.000 0.492 0.000 1.267 18 I HN 0.080 nan 8.210 nan 0.000 0.430 19 S N 3.051 118.889 115.700 0.230 0.000 2.632 19 S HA 0.200 4.670 4.470 0.000 0.000 0.267 19 S C 0.910 175.604 174.600 0.157 0.000 1.276 19 S CA -0.444 57.842 58.200 0.144 0.000 0.998 19 S CB 1.755 65.017 63.200 0.103 0.000 0.953 19 S HN 0.808 nan 8.310 nan 0.000 0.547 20 E N 0.661 120.923 120.200 0.104 0.000 2.085 20 E HA -0.255 4.096 4.350 0.000 0.000 0.194 20 E C 1.852 178.527 176.600 0.125 0.000 0.994 20 E CA 1.539 57.994 56.400 0.091 0.000 0.801 20 E CB -0.246 29.484 29.700 0.050 0.000 0.743 20 E HN 0.876 nan 8.360 nan 0.000 0.453 21 E N -0.489 119.800 120.200 0.148 0.000 2.049 21 E HA -0.229 4.121 4.350 0.000 0.000 0.198 21 E C 1.956 178.767 176.600 0.352 0.000 1.007 21 E CA 2.069 58.608 56.400 0.231 0.000 0.809 21 E CB -0.090 29.746 29.700 0.226 0.000 0.749 21 E HN 0.245 nan 8.360 nan 0.000 0.450 22 T N 1.113 115.864 114.554 0.327 0.000 2.622 22 T HA -0.191 4.159 4.350 0.000 0.000 0.266 22 T C 1.893 176.878 174.700 0.474 0.000 1.047 22 T CA 1.526 63.872 62.100 0.411 0.000 1.159 22 T CB -0.351 68.755 68.868 0.396 0.000 0.863 22 T HN 0.100 nan 8.240 nan 0.000 0.422 23 L N 1.637 123.087 121.223 0.378 0.000 2.129 23 L HA -0.126 4.214 4.340 0.000 0.000 0.212 23 L C 2.468 179.458 176.870 0.200 0.000 1.087 23 L CA 1.290 56.296 54.840 0.277 0.000 0.757 23 L CB -0.607 41.502 42.059 0.083 0.000 0.896 23 L HN 0.369 nan 8.230 nan 0.000 0.434 24 N N -0.471 118.314 118.700 0.142 0.000 2.084 24 N HA -0.206 4.534 4.740 0.000 0.000 0.190 24 N C 2.019 177.490 175.510 -0.064 0.000 1.030 24 N CA 1.421 54.461 53.050 -0.017 0.000 0.849 24 N CB -0.037 38.362 38.487 -0.147 0.000 1.012 24 N HN 0.206 nan 8.380 nan 0.000 0.423 25 F N 0.532 120.582 119.950 0.168 0.000 2.113 25 F HA -0.070 4.458 4.527 0.000 0.000 0.297 25 F C 2.629 178.612 175.800 0.305 0.000 1.103 25 F CA 1.171 59.266 58.000 0.159 0.000 1.248 25 F CB -0.834 38.250 39.000 0.141 0.000 0.999 25 F HN 0.218 nan 8.300 nan 0.000 0.475 26 H N -2.231 117.147 119.070 0.513 0.000 2.293 26 H HA -0.238 4.318 4.556 0.000 0.000 0.300 26 H C 2.166 177.835 175.328 0.567 0.000 1.082 26 H CA 1.767 58.163 56.048 0.580 0.000 1.308 26 H CB -0.121 30.117 29.762 0.793 0.000 1.375 26 H HN 0.254 nan 8.280 nan 0.000 0.495 27 Y N 1.174 121.724 120.300 0.417 0.000 2.163 27 Y HA -0.083 4.467 4.550 0.000 0.000 0.288 27 Y C 2.079 178.015 175.900 0.060 0.000 1.112 27 Y CA 1.818 60.020 58.100 0.170 0.000 1.104 27 Y CB -0.450 37.810 38.460 -0.333 0.000 1.016 27 Y HN 0.199 nan 8.280 nan 0.000 0.497 28 N N -0.371 118.281 118.700 -0.081 0.000 2.289 28 N HA -0.139 4.601 4.740 0.000 0.000 0.184 28 N C 1.416 176.791 175.510 -0.225 0.000 1.016 28 N CA 1.152 54.057 53.050 -0.242 0.000 0.872 28 N CB 0.096 38.480 38.487 -0.171 0.000 0.973 28 N HN 0.288 nan 8.380 nan 0.000 0.433 29 K N -0.175 120.139 120.400 -0.144 0.000 2.218 29 K HA 0.128 4.449 4.320 0.000 0.000 0.214 29 K C 1.625 178.080 176.600 -0.243 0.000 1.033 29 K CA 0.398 56.569 56.287 -0.193 0.000 0.949 29 K CB -0.693 31.705 32.500 -0.171 0.000 0.993 29 K HN 0.195 nan 8.250 nan 0.000 0.464 30 H N 0.982 119.970 119.070 -0.137 0.000 2.267 30 H HA -0.149 4.407 4.556 0.000 0.000 0.297 30 H C 2.273 177.398 175.328 -0.338 0.000 1.080 30 H CA 1.900 57.749 56.048 -0.331 0.000 1.278 30 H CB -0.432 29.121 29.762 -0.348 0.000 1.365 30 H HN 0.433 nan 8.280 nan 0.000 0.489 31 H N 0.142 119.189 119.070 -0.038 0.000 2.290 31 H HA -0.105 4.452 4.556 0.000 0.000 0.298 31 H C 2.296 177.575 175.328 -0.081 0.000 1.087 31 H CA 0.958 57.009 56.048 0.006 0.000 1.291 31 H CB 0.210 30.092 29.762 0.199 0.000 1.369 31 H HN 0.354 nan 8.280 nan 0.000 0.492 32 A N 0.465 123.174 122.820 -0.184 0.000 1.908 32 A HA -0.144 4.176 4.320 0.000 0.000 0.218 32 A C 2.645 180.128 177.584 -0.168 0.000 1.181 32 A CA 1.479 53.366 52.037 -0.251 0.000 0.627 32 A CB -1.379 17.436 19.000 -0.309 0.000 0.818 32 A HN 0.633 nan 8.150 nan 0.000 0.445 33 G N -1.473 107.193 108.800 -0.223 0.000 2.503 33 G HA2 -0.283 3.677 3.960 0.000 0.000 0.221 33 G HA3 -0.283 3.677 3.960 0.000 0.000 0.221 33 G C 1.406 176.176 174.900 -0.217 0.000 1.131 33 G CA 1.421 46.358 45.100 -0.272 0.000 0.756 33 G HN 0.572 nan 8.290 nan 0.000 0.572 34 Y N 0.221 120.513 120.300 -0.014 0.000 2.286 34 Y HA 0.045 4.595 4.550 0.000 0.000 0.293 34 Y C 2.963 178.872 175.900 0.016 0.000 1.124 34 Y CA 0.294 58.403 58.100 0.015 0.000 1.178 34 Y CB -0.622 37.867 38.460 0.049 0.000 1.010 34 Y HN 0.048 nan 8.280 nan 0.000 0.536 35 V N 0.630 120.625 119.914 0.136 0.000 2.261 35 V HA -0.315 3.806 4.120 0.000 0.000 0.246 35 V C 1.960 178.071 176.094 0.028 0.000 1.047 35 V CA 2.127 64.463 62.300 0.059 0.000 1.015 35 V CB -0.644 31.167 31.823 -0.020 0.000 0.642 35 V HN 0.423 nan 8.190 nan 0.000 0.446 36 N N 0.398 119.092 118.700 -0.010 0.000 2.120 36 N HA -0.196 4.544 4.740 0.000 0.000 0.188 36 N C 1.822 177.335 175.510 0.005 0.000 1.024 36 N CA 1.599 54.638 53.050 -0.018 0.000 0.852 36 N CB -0.389 38.067 38.487 -0.051 0.000 1.003 36 N HN 0.525 nan 8.380 nan 0.000 0.424 37 K N 0.442 120.853 120.400 0.018 0.000 2.148 37 K HA -0.011 4.309 4.320 0.000 0.000 0.204 37 K C 1.926 178.562 176.600 0.059 0.000 1.050 37 K CA 0.447 56.758 56.287 0.040 0.000 0.942 37 K CB -0.111 32.423 32.500 0.057 0.000 0.724 37 K HN 0.009 nan 8.250 nan 0.000 0.446 38 L N 1.392 122.658 121.223 0.071 0.000 2.027 38 L HA -0.123 4.217 4.340 0.000 0.000 0.206 38 L C 1.556 178.459 176.870 0.056 0.000 1.074 38 L CA 1.677 56.555 54.840 0.063 0.000 0.745 38 L CB -0.600 41.497 42.059 0.063 0.000 0.898 38 L HN 0.211 nan 8.230 nan 0.000 0.433 39 N N -0.826 117.902 118.700 0.048 0.000 2.137 39 N HA -0.184 4.557 4.740 0.000 0.000 0.190 39 N C 1.722 177.258 175.510 0.043 0.000 1.017 39 N CA 1.881 54.957 53.050 0.043 0.000 0.859 39 N CB -0.585 37.919 38.487 0.028 0.000 1.002 39 N HN 0.425 nan 8.380 nan 0.000 0.428 40 T N 1.542 116.119 114.554 0.038 0.000 2.701 40 T HA 0.025 4.375 4.350 0.000 0.000 0.263 40 T C 2.066 176.798 174.700 0.052 0.000 1.040 40 T CA 0.656 62.779 62.100 0.038 0.000 1.147 40 T CB -0.207 68.678 68.868 0.029 0.000 0.865 40 T HN 0.143 nan 8.240 nan 0.000 0.426 41 L N 1.051 122.311 121.223 0.061 0.000 2.275 41 L HA 0.092 4.432 4.340 0.000 0.000 0.215 41 L C 2.230 179.162 176.870 0.103 0.000 1.119 41 L CA 0.922 55.808 54.840 0.077 0.000 0.790 41 L CB -0.450 41.656 42.059 0.078 0.000 0.919 41 L HN 0.424 nan 8.230 nan 0.000 0.443 42 I N -4.970 115.663 120.570 0.105 0.000 4.070 42 I HA 0.041 4.211 4.170 0.000 0.000 0.328 42 I C 2.152 178.335 176.117 0.110 0.000 1.298 42 I CA 0.045 61.432 61.300 0.146 0.000 1.173 42 I CB -0.057 38.046 38.000 0.172 0.000 1.051 42 I HN 0.004 nan 8.210 nan 0.000 0.409 43 K N 2.069 122.515 120.400 0.077 0.000 2.031 43 K HA -0.224 4.096 4.320 0.000 0.000 0.228 43 K C -0.018 176.612 176.600 0.050 0.000 1.050 43 K CA 2.470 58.791 56.287 0.056 0.000 0.980 43 K CB -0.118 32.407 32.500 0.042 0.000 0.738 43 K HN 0.502 nan 8.250 nan 0.000 0.451 44 D N 0.663 121.091 120.400 0.047 0.000 2.456 44 D HA 0.112 4.752 4.640 0.000 0.000 0.287 44 D C -0.543 175.776 176.300 0.033 0.000 1.186 44 D CA -0.020 54.001 54.000 0.034 0.000 0.916 44 D CB 1.212 42.026 40.800 0.023 0.000 1.029 44 D HN 0.349 nan 8.370 nan 0.000 0.498 45 T N -3.054 111.523 114.554 0.038 0.000 2.804 45 T HA 0.429 4.779 4.350 0.000 0.000 0.290 45 T C -2.018 172.652 174.700 -0.051 0.000 1.099 45 T CA -1.474 60.630 62.100 0.005 0.000 1.011 45 T CB 1.738 70.642 68.868 0.060 0.000 1.291 45 T HN -0.280 nan 8.240 nan 0.000 0.523 46 P HA 0.014 nan 4.420 nan 0.000 0.217 46 P C 0.922 178.101 177.300 -0.201 0.000 1.148 46 P CA 0.992 63.945 63.100 -0.246 0.000 0.828 46 P CB -0.220 31.226 31.700 -0.424 0.000 0.783 47 F N -0.309 119.657 119.950 0.026 0.000 2.546 47 F HA -0.006 4.522 4.527 0.000 0.000 0.298 47 F C 2.285 178.103 175.800 0.031 0.000 1.120 47 F CA 0.521 58.539 58.000 0.031 0.000 1.456 47 F CB -1.462 37.562 39.000 0.039 0.000 1.088 47 F HN -0.095 nan 8.300 nan 0.000 0.572 48 A N -0.210 122.705 122.820 0.160 0.000 1.972 48 A HA -0.185 4.136 4.320 0.000 0.000 0.219 48 A C 2.058 179.698 177.584 0.093 0.000 1.169 48 A CA 1.859 53.964 52.037 0.114 0.000 0.635 48 A CB -0.475 18.569 19.000 0.073 0.000 0.810 48 A HN 0.436 nan 8.150 nan 0.000 0.446 49 E N -0.899 119.351 120.200 0.083 0.000 2.473 49 E HA 0.061 4.411 4.350 0.000 0.000 0.204 49 E C -0.020 176.627 176.600 0.078 0.000 0.994 49 E CA -0.299 56.140 56.400 0.066 0.000 0.945 49 E CB 0.339 30.066 29.700 0.044 0.000 0.990 49 E HN 0.275 nan 8.360 nan 0.000 0.493 50 K N 1.186 121.652 120.400 0.110 0.000 2.319 50 K HA 0.142 4.462 4.320 0.000 0.000 0.265 50 K C 0.193 176.859 176.600 0.111 0.000 1.000 50 K CA 0.000 56.361 56.287 0.124 0.000 0.943 50 K CB 1.290 33.910 32.500 0.199 0.000 0.950 50 K HN -0.083 nan 8.250 nan 0.000 0.485 51 S N 0.950 116.705 115.700 0.091 0.000 2.601 51 S HA 0.049 4.519 4.470 0.000 0.000 0.271 51 S C 1.463 176.106 174.600 0.072 0.000 1.305 51 S CA -0.652 57.596 58.200 0.081 0.000 1.022 51 S CB 0.493 63.736 63.200 0.072 0.000 0.940 51 S HN 0.522 nan 8.310 nan 0.000 0.525 52 L N 5.170 126.444 121.223 0.085 0.000 2.011 52 L HA -0.192 4.149 4.340 0.000 0.000 0.225 52 L C 2.131 179.009 176.870 0.014 0.000 1.084 52 L CA 2.015 56.906 54.840 0.084 0.000 0.791 52 L CB -0.872 41.293 42.059 0.177 0.000 0.898 52 L HN 0.853 nan 8.230 nan 0.000 0.440 53 L N -1.003 120.215 121.223 -0.009 0.000 2.012 53 L HA -0.271 4.069 4.340 0.000 0.000 0.210 53 L C 2.341 179.155 176.870 -0.093 0.000 1.073 53 L CA 1.742 56.498 54.840 -0.141 0.000 0.748 53 L CB -0.844 41.126 42.059 -0.148 0.000 0.891 53 L HN 0.393 nan 8.230 nan 0.000 0.431 54 D N 0.086 120.476 120.400 -0.018 0.000 2.123 54 D HA -0.179 4.461 4.640 0.000 0.000 0.196 54 D C 2.215 178.534 176.300 0.032 0.000 0.992 54 D CA 1.264 55.277 54.000 0.022 0.000 0.833 54 D CB -0.113 40.728 40.800 0.070 0.000 0.954 54 D HN 0.336 nan 8.370 nan 0.000 0.455 55 I N 0.652 121.222 120.570 0.001 0.000 2.076 55 I HA -0.280 3.890 4.170 0.000 0.000 0.237 55 I C 2.541 178.567 176.117 -0.151 0.000 1.059 55 I CA 0.769 61.974 61.300 -0.159 0.000 1.317 55 I CB -0.622 37.270 38.000 -0.179 0.000 1.037 55 I HN -0.111 nan 8.210 nan 0.000 0.398 56 V N 1.031 120.893 119.914 -0.088 0.000 2.252 56 V HA -0.398 3.722 4.120 0.000 0.000 0.255 56 V C 2.490 178.616 176.094 0.053 0.000 1.071 56 V CA 2.326 64.624 62.300 -0.003 0.000 1.050 56 V CB -0.857 30.865 31.823 -0.168 0.000 0.654 56 V HN 0.416 nan 8.190 nan 0.000 0.448 57 K N -0.627 119.746 120.400 -0.046 0.000 2.057 57 K HA -0.172 4.149 4.320 0.000 0.000 0.207 57 K C 2.081 178.669 176.600 -0.020 0.000 1.049 57 K CA 1.849 58.104 56.287 -0.053 0.000 0.931 57 K CB -0.145 32.317 32.500 -0.063 0.000 0.714 57 K HN 0.630 nan 8.250 nan 0.000 0.440 58 E N 0.224 120.445 120.200 0.035 0.000 2.307 58 E HA -0.007 4.343 4.350 0.000 0.000 0.195 58 E C 0.483 177.167 176.600 0.140 0.000 0.975 58 E CA -0.013 56.461 56.400 0.124 0.000 0.878 58 E CB 0.541 30.420 29.700 0.297 0.000 0.845 58 E HN 0.174 nan 8.360 nan 0.000 0.488 59 S N 0.748 116.430 115.700 -0.030 0.000 2.624 59 S HA 0.361 4.831 4.470 0.000 0.000 0.263 59 S C 0.325 174.927 174.600 0.003 0.000 1.287 59 S CA -0.384 57.759 58.200 -0.096 0.000 0.990 59 S CB 1.426 64.388 63.200 -0.396 0.000 0.950 59 S HN 0.131 nan 8.310 nan 0.000 0.561 60 S N 0.165 115.897 115.700 0.053 0.000 2.903 60 S HA 0.886 5.356 4.470 0.000 0.000 0.314 60 S C 0.785 175.464 174.600 0.132 0.000 1.177 60 S CA -0.377 57.851 58.200 0.047 0.000 0.859 60 S CB 0.265 63.469 63.200 0.006 0.000 1.265 60 S HN 2.276 nan 8.310 nan 0.000 0.584 61 G N 1.325 110.200 108.800 0.126 0.000 2.594 61 G HA2 -0.052 3.908 3.960 0.000 0.000 0.297 61 G HA3 -0.052 3.908 3.960 0.000 0.000 0.297 61 G C 1.129 176.129 174.900 0.166 0.000 1.273 61 G CA 1.104 46.286 45.100 0.136 0.000 0.974 61 G HN 1.925 nan 8.290 nan 0.000 0.552 62 A N -0.904 121.994 122.820 0.129 0.000 2.015 62 A HA 0.247 4.568 4.320 0.000 0.000 0.219 62 A C 2.577 180.218 177.584 0.095 0.000 1.163 62 A CA 2.078 54.187 52.037 0.119 0.000 0.646 62 A CB -0.292 18.770 19.000 0.103 0.000 0.806 62 A HN 0.727 nan 8.150 nan 0.000 0.448 63 I N -2.021 118.595 120.570 0.078 0.000 2.333 63 I HA -0.148 4.022 4.170 0.000 0.000 0.246 63 I C 2.285 178.387 176.117 -0.024 0.000 1.106 63 I CA 1.175 62.479 61.300 0.006 0.000 1.411 63 I CB -0.268 37.700 38.000 -0.053 0.000 1.082 63 I HN 0.467 nan 8.210 nan 0.000 0.420 64 F N 2.344 122.242 119.950 -0.086 0.000 2.113 64 F HA -0.216 4.311 4.527 0.000 0.000 0.297 64 F C 2.262 178.045 175.800 -0.030 0.000 1.103 64 F CA 1.611 59.560 58.000 -0.084 0.000 1.248 64 F CB -0.497 38.465 39.000 -0.064 0.000 0.999 64 F HN 0.034 nan 8.300 nan 0.000 0.475 65 N N 1.220 119.876 118.700 -0.073 0.000 2.037 65 N HA -0.259 4.481 4.740 0.000 0.000 0.196 65 N C 1.563 176.937 175.510 -0.226 0.000 1.034 65 N CA 1.913 54.894 53.050 -0.114 0.000 0.861 65 N CB -0.866 37.691 38.487 0.116 0.000 1.039 65 N HN 0.441 nan 8.380 nan 0.000 0.427 66 N N 0.486 119.130 118.700 -0.093 0.000 2.171 66 N HA 0.008 4.748 4.740 0.000 0.000 0.184 66 N C 1.681 177.120 175.510 -0.118 0.000 1.021 66 N CA 0.963 53.995 53.050 -0.030 0.000 0.854 66 N CB -0.209 38.351 38.487 0.121 0.000 0.994 66 N HN 0.225 nan 8.380 nan 0.000 0.426 67 A N 1.623 124.346 122.820 -0.162 0.000 1.851 67 A HA -0.054 4.266 4.320 0.000 0.000 0.216 67 A C 2.436 179.905 177.584 -0.192 0.000 1.195 67 A CA 2.162 54.112 52.037 -0.146 0.000 0.622 67 A CB -1.008 17.891 19.000 -0.168 0.000 0.831 67 A HN 0.313 nan 8.150 nan 0.000 0.444 68 A N -1.515 121.017 122.820 -0.480 0.000 1.908 68 A HA -0.212 4.108 4.320 0.000 0.000 0.218 68 A C 2.110 179.530 177.584 -0.272 0.000 1.181 68 A CA 1.827 53.579 52.037 -0.475 0.000 0.627 68 A CB -0.564 17.808 19.000 -1.046 0.000 0.818 68 A HN 0.498 nan 8.150 nan 0.000 0.445 69 Q N -0.241 119.333 119.800 -0.378 0.000 2.135 69 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 69 Q C 2.098 178.064 176.000 -0.057 0.000 0.981 69 Q CA 1.430 57.005 55.803 -0.381 0.000 0.856 69 Q CB -0.485 27.547 28.738 -1.178 0.000 0.902 69 Q HN 0.811 nan 8.270 nan 0.000 0.425 70 I N -1.311 119.277 120.570 0.029 0.000 2.163 70 I HA -0.258 3.912 4.170 0.000 0.000 0.240 70 I C 2.193 178.496 176.117 0.311 0.000 1.081 70 I CA 1.148 62.634 61.300 0.310 0.000 1.353 70 I CB -0.442 37.725 38.000 0.278 0.000 1.054 70 I HN 0.244 nan 8.210 nan 0.000 0.407 71 W N 2.572 123.900 121.300 0.048 0.000 2.333 71 W HA -0.241 4.420 4.660 0.000 0.000 0.316 71 W C 2.498 179.012 176.519 -0.007 0.000 1.215 71 W CA 1.856 59.225 57.345 0.041 0.000 1.278 71 W CB -0.333 29.101 29.460 -0.043 0.000 1.154 71 W HN 0.094 nan 8.180 nan 0.000 0.486 72 N N -0.639 118.078 118.700 0.030 0.000 2.061 72 N HA -0.242 4.498 4.740 0.000 0.000 0.193 72 N C 1.321 176.478 175.510 -0.589 0.000 1.030 72 N CA 2.273 55.044 53.050 -0.465 0.000 0.856 72 N CB -1.148 36.615 38.487 -1.207 0.000 1.023 72 N HN 0.363 nan 8.380 nan 0.000 0.424 73 H N -0.438 118.399 119.070 -0.389 0.000 2.357 73 H HA 0.048 4.604 4.556 0.000 0.000 0.301 73 H C 1.978 177.082 175.328 -0.372 0.000 1.082 73 H CA 1.677 57.420 56.048 -0.509 0.000 1.342 73 H CB -0.352 28.823 29.762 -0.978 0.000 1.389 73 H HN 0.149 nan 8.280 nan 0.000 0.511 74 T N 0.324 114.905 114.554 0.045 0.000 2.746 74 T HA -0.170 4.180 4.350 0.000 0.000 0.267 74 T C 1.655 176.328 174.700 -0.044 0.000 1.039 74 T CA 1.162 63.395 62.100 0.222 0.000 1.142 74 T CB -0.423 68.567 68.868 0.203 0.000 0.866 74 T HN 0.199 nan 8.240 nan 0.000 0.444 75 F N 0.663 120.387 119.950 -0.377 0.000 2.171 75 F HA -0.056 4.472 4.527 0.000 0.000 0.300 75 F C 2.065 177.787 175.800 -0.131 0.000 1.090 75 F CA 0.658 58.479 58.000 -0.297 0.000 1.293 75 F CB -0.442 38.274 39.000 -0.474 0.000 1.013 75 F HN 0.199 nan 8.300 nan 0.000 0.486 76 Y N -0.919 119.217 120.300 -0.273 0.000 2.163 76 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 76 Y C 1.924 177.656 175.900 -0.281 0.000 1.136 76 Y CA 1.685 59.595 58.100 -0.317 0.000 1.147 76 Y CB -1.092 37.084 38.460 -0.473 0.000 0.987 76 Y HN 0.126 nan 8.280 nan 0.000 0.509 77 W N 0.629 121.809 121.300 -0.200 0.000 2.388 77 W HA -0.141 4.519 4.660 0.000 0.000 0.294 77 W C 1.836 178.166 176.519 -0.315 0.000 1.212 77 W CA 0.715 57.898 57.345 -0.270 0.000 1.271 77 W CB -0.177 29.160 29.460 -0.204 0.000 1.126 77 W HN 0.034 nan 8.180 nan 0.000 0.535 78 D N -0.448 119.745 120.400 -0.345 0.000 2.277 78 D HA -0.085 4.555 4.640 0.000 0.000 0.208 78 D C 1.899 177.611 176.300 -0.980 0.000 0.962 78 D CA 0.990 54.480 54.000 -0.851 0.000 0.865 78 D CB -0.463 39.406 40.800 -1.552 0.000 0.939 78 D HN -0.038 nan 8.370 nan 0.000 0.510 79 S N -0.248 115.096 115.700 -0.594 0.000 2.555 79 S HA 0.064 4.534 4.470 0.000 0.000 0.230 79 S C 0.929 175.358 174.600 -0.286 0.000 0.978 79 S CA 0.494 58.552 58.200 -0.237 0.000 0.934 79 S CB 0.169 63.349 63.200 -0.033 0.000 0.766 79 S HN 0.222 nan 8.310 nan 0.000 0.533 80 M N -0.845 118.574 119.600 -0.301 0.000 2.719 80 M HA 0.643 5.123 4.480 0.000 0.000 0.291 80 M C -0.037 176.087 176.300 -0.294 0.000 1.264 80 M CA -0.635 54.447 55.300 -0.364 0.000 0.811 80 M CB 2.486 34.878 32.600 -0.347 0.000 1.756 80 M HN 0.123 nan 8.290 nan 0.000 0.464 81 G N 0.391 108.933 108.800 -0.430 0.000 2.523 81 G HA2 0.612 4.572 3.960 0.000 0.000 0.291 81 G HA3 0.612 4.572 3.960 0.000 0.000 0.291 81 G C -3.430 171.206 174.900 -0.439 0.000 1.450 81 G CA -0.747 44.077 45.100 -0.460 0.000 0.790 81 G HN 0.347 nan 8.290 nan 0.000 0.496 82 P HA 0.299 nan 4.420 nan 0.000 0.276 82 P C -0.717 176.515 177.300 -0.113 0.000 1.244 82 P CA 0.105 63.086 63.100 -0.199 0.000 0.801 82 P CB 0.728 32.343 31.700 -0.141 0.000 1.006 83 D N -1.923 118.439 120.400 -0.063 0.000 2.772 83 D HA -0.140 4.500 4.640 0.000 0.000 0.233 83 D C 0.133 176.419 176.300 -0.023 0.000 1.143 83 D CA 0.646 54.629 54.000 -0.028 0.000 0.700 83 D CB -1.860 38.931 40.800 -0.015 0.000 1.076 83 D HN 0.327 nan 8.370 nan 0.000 0.430 84 C N -0.854 118.408 119.300 -0.063 0.000 3.590 84 C HA 0.895 5.355 4.460 0.000 0.000 0.338 84 C C 1.573 176.533 174.990 -0.050 0.000 3.308 84 C CA 0.605 59.587 59.018 -0.061 0.000 1.716 84 C CB 0.968 28.599 27.740 -0.182 0.000 3.622 84 C HN 0.791 nan 8.230 nan 0.000 0.515 85 G N -0.396 108.338 108.800 -0.111 0.000 2.632 85 G HA2 0.388 4.348 3.960 0.000 0.000 0.224 85 G HA3 0.388 4.348 3.960 0.000 0.000 0.224 85 G C 0.430 175.483 174.900 0.255 0.000 1.341 85 G CA 0.046 45.132 45.100 -0.023 0.000 0.880 85 G HN 2.613 nan 8.290 nan 0.000 0.566 86 G N -0.999 107.934 108.800 0.222 0.000 2.591 86 G HA2 0.059 4.019 3.960 0.000 0.000 0.278 86 G HA3 0.059 4.019 3.960 0.000 0.000 0.278 86 G C 0.260 175.228 174.900 0.112 0.000 1.293 86 G CA 0.922 46.131 45.100 0.180 0.000 0.930 86 G HN 1.632 nan 8.290 nan 0.000 0.562 87 E N 2.060 122.167 120.200 -0.154 0.000 2.437 87 E HA 0.207 4.557 4.350 0.000 0.000 0.263 87 E C -1.554 174.518 176.600 -0.879 0.000 1.030 87 E CA -0.463 55.578 56.400 -0.598 0.000 0.934 87 E CB 0.334 29.822 29.700 -0.354 0.000 0.943 87 E HN 0.423 nan 8.360 nan 0.000 0.444 88 P HA 0.160 nan 4.420 nan 0.000 0.276 88 P C -0.431 176.310 177.300 -0.932 0.000 1.261 88 P CA 0.019 61.880 63.100 -2.066 0.000 0.800 88 P CB 0.910 31.364 31.700 -2.076 0.000 1.066 89 H N -3.285 115.391 119.070 -0.658 0.000 3.017 89 H HA 0.517 5.073 4.556 0.000 0.000 0.346 89 H C 0.179 175.394 175.328 -0.188 0.000 1.286 89 H CA -0.555 55.305 56.048 -0.313 0.000 1.120 89 H CB 0.911 30.554 29.762 -0.198 0.000 1.860 89 H HN 0.840 nan 8.280 nan 0.000 0.542 90 G N 1.197 110.046 108.800 0.082 0.000 2.598 90 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 90 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 90 G C 0.676 175.562 174.900 -0.023 0.000 1.302 90 G CA 0.511 45.648 45.100 0.061 0.000 0.903 90 G HN 0.664 nan 8.290 nan 0.000 0.575 91 E N -0.826 119.371 120.200 -0.005 0.000 2.085 91 E HA -0.142 4.208 4.350 0.000 0.000 0.194 91 E C 2.627 179.204 176.600 -0.038 0.000 0.994 91 E CA 1.581 57.972 56.400 -0.015 0.000 0.801 91 E CB -0.152 29.550 29.700 0.003 0.000 0.743 91 E HN 0.509 nan 8.360 nan 0.000 0.453 92 I N 1.610 122.149 120.570 -0.052 0.000 2.361 92 I HA -0.254 3.916 4.170 0.000 0.000 0.251 92 I C 2.341 178.370 176.117 -0.147 0.000 1.133 92 I CA 1.343 62.607 61.300 -0.060 0.000 1.413 92 I CB -0.149 37.859 38.000 0.014 0.000 1.073 92 I HN -0.008 nan 8.210 nan 0.000 0.424 93 K N 0.207 120.469 120.400 -0.230 0.000 2.057 93 K HA -0.246 4.074 4.320 0.000 0.000 0.207 93 K C 2.069 178.597 176.600 -0.120 0.000 1.049 93 K CA 1.870 58.002 56.287 -0.259 0.000 0.931 93 K CB -0.216 32.110 32.500 -0.290 0.000 0.714 93 K HN 0.200 nan 8.250 nan 0.000 0.440 94 E N 0.590 120.743 120.200 -0.077 0.000 2.107 94 E HA -0.039 4.311 4.350 0.000 0.000 0.191 94 E C 1.643 178.232 176.600 -0.019 0.000 0.982 94 E CA 1.177 57.554 56.400 -0.038 0.000 0.809 94 E CB 0.200 29.883 29.700 -0.029 0.000 0.756 94 E HN 0.261 nan 8.360 nan 0.000 0.459 95 K N -0.142 120.246 120.400 -0.019 0.000 2.103 95 K HA -0.007 4.313 4.320 0.000 0.000 0.204 95 K C 2.043 178.663 176.600 0.033 0.000 1.052 95 K CA 0.978 57.263 56.287 -0.004 0.000 0.945 95 K CB -0.087 32.411 32.500 -0.003 0.000 0.722 95 K HN 0.181 nan 8.250 nan 0.000 0.443 96 I N 1.337 121.939 120.570 0.053 0.000 2.264 96 I HA -0.329 3.842 4.170 0.000 0.000 0.248 96 I C 2.299 178.553 176.117 0.228 0.000 1.111 96 I CA 1.373 62.785 61.300 0.187 0.000 1.382 96 I CB -0.232 37.783 38.000 0.025 0.000 1.060 96 I HN 0.262 nan 8.210 nan 0.000 0.418 97 Q N 0.356 120.220 119.800 0.107 0.000 2.046 97 Q HA -0.258 4.082 4.340 0.000 0.000 0.200 97 Q C 2.183 178.222 176.000 0.065 0.000 0.975 97 Q CA 1.697 57.555 55.803 0.091 0.000 0.836 97 Q CB -0.208 28.555 28.738 0.042 0.000 0.896 97 Q HN 0.507 nan 8.270 nan 0.000 0.428 98 E N 0.759 120.974 120.200 0.026 0.000 2.038 98 E HA -0.227 4.123 4.350 0.000 0.000 0.195 98 E C 0.937 177.506 176.600 -0.051 0.000 1.000 98 E CA 1.534 57.928 56.400 -0.010 0.000 0.803 98 E CB 0.151 29.838 29.700 -0.022 0.000 0.750 98 E HN 0.290 nan 8.360 nan 0.000 0.448 99 D N -1.198 119.136 120.400 -0.111 0.000 2.333 99 D HA -0.017 4.623 4.640 0.000 0.000 0.208 99 D C 0.649 176.614 176.300 -0.558 0.000 0.984 99 D CA 0.563 54.356 54.000 -0.344 0.000 0.873 99 D CB 0.174 40.679 40.800 -0.491 0.000 0.935 99 D HN 0.260 nan 8.370 nan 0.000 0.521 100 F N -0.889 119.095 119.950 0.057 0.000 2.746 100 F HA 0.348 4.876 4.527 0.001 0.000 0.320 100 F C 1.883 177.727 175.800 0.073 0.000 1.097 100 F CA 0.022 58.079 58.000 0.094 0.000 1.195 100 F CB 1.093 40.195 39.000 0.170 0.000 1.056 100 F HN 0.016 nan 8.300 nan 0.000 0.562 101 G N 0.772 109.672 108.800 0.167 0.000 3.206 101 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 101 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 101 G C 0.353 175.325 174.900 0.121 0.000 1.350 101 G CA 0.244 45.414 45.100 0.117 0.000 0.836 101 G HN 0.747 nan 8.290 nan 0.000 0.548 102 S N -0.972 114.823 115.700 0.158 0.000 2.638 102 S HA 0.663 5.133 4.470 0.000 0.000 0.274 102 S C 0.418 175.129 174.600 0.184 0.000 1.157 102 S CA 0.369 58.652 58.200 0.139 0.000 0.826 102 S CB 1.526 64.779 63.200 0.087 0.000 1.139 102 S HN 1.392 nan 8.310 nan 0.000 0.474 103 F N 2.317 122.286 119.950 0.032 0.000 2.091 103 F HA -0.111 4.416 4.527 0.000 0.000 0.299 103 F C 1.962 177.781 175.800 0.032 0.000 1.103 103 F CA 2.302 60.316 58.000 0.024 0.000 1.228 103 F CB -0.800 38.160 39.000 -0.066 0.000 0.984 103 F HN 0.670 nan 8.300 nan 0.000 0.477 104 N N 0.926 119.482 118.700 -0.240 0.000 2.149 104 N HA -0.191 4.549 4.740 0.000 0.000 0.188 104 N C 1.489 176.830 175.510 -0.281 0.000 1.019 104 N CA 1.300 54.129 53.050 -0.369 0.000 0.857 104 N CB -0.611 37.783 38.487 -0.154 0.000 0.997 104 N HN 0.353 nan 8.380 nan 0.000 0.426 105 N N 0.510 119.148 118.700 -0.103 0.000 2.043 105 N HA -0.156 4.585 4.740 0.000 0.000 0.193 105 N C 1.609 177.082 175.510 -0.062 0.000 1.037 105 N CA 0.671 53.710 53.050 -0.018 0.000 0.851 105 N CB -0.856 37.699 38.487 0.113 0.000 1.027 105 N HN 0.257 nan 8.380 nan 0.000 0.422 106 F N 2.179 121.973 119.950 -0.260 0.000 2.065 106 F HA -0.200 4.327 4.527 0.000 0.000 0.298 106 F C 2.305 177.912 175.800 -0.322 0.000 1.112 106 F CA 1.727 59.434 58.000 -0.489 0.000 1.212 106 F CB -0.392 38.211 39.000 -0.663 0.000 0.975 106 F HN -0.039 nan 8.300 nan 0.000 0.476 107 K N 0.236 120.139 120.400 -0.829 0.000 2.032 107 K HA -0.232 4.088 4.320 0.000 0.000 0.209 107 K C 2.056 178.360 176.600 -0.494 0.000 1.048 107 K CA 2.109 57.773 56.287 -1.039 0.000 0.927 107 K CB -0.309 31.268 32.500 -1.539 0.000 0.712 107 K HN 0.472 nan 8.250 nan 0.000 0.441 108 E N 0.296 120.270 120.200 -0.377 0.000 2.028 108 E HA -0.240 4.111 4.350 0.000 0.000 0.191 108 E C 2.277 178.817 176.600 -0.099 0.000 0.988 108 E CA 1.133 57.420 56.400 -0.188 0.000 0.799 108 E CB -0.094 29.518 29.700 -0.147 0.000 0.755 108 E HN 0.402 nan 8.360 nan 0.000 0.447 109 Q N 0.095 119.842 119.800 -0.088 0.000 2.077 109 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 109 Q C 2.100 178.117 176.000 0.027 0.000 0.989 109 Q CA 1.471 57.272 55.803 -0.003 0.000 0.853 109 Q CB -0.170 28.605 28.738 0.062 0.000 0.907 109 Q HN 0.179 nan 8.270 nan 0.000 0.418 110 F N 0.833 120.621 119.950 -0.269 0.000 2.069 110 F HA -0.219 4.309 4.527 0.000 0.000 0.298 110 F C 2.483 178.238 175.800 -0.075 0.000 1.113 110 F CA 1.832 59.701 58.000 -0.218 0.000 1.214 110 F CB -0.646 38.085 39.000 -0.449 0.000 0.978 110 F HN 0.026 nan 8.300 nan 0.000 0.474 111 S N 0.578 116.316 115.700 0.064 0.000 2.374 111 S HA -0.233 4.237 4.470 0.000 0.000 0.227 111 S C 1.740 176.280 174.600 -0.100 0.000 1.037 111 S CA 1.487 59.684 58.200 -0.006 0.000 1.024 111 S CB -0.546 62.728 63.200 0.124 0.000 0.861 111 S HN 0.441 nan 8.310 nan 0.000 0.456 112 N N 1.240 119.902 118.700 -0.063 0.000 2.142 112 N HA 0.040 4.781 4.740 0.000 0.000 0.186 112 N C 1.591 177.066 175.510 -0.058 0.000 1.023 112 N CA 0.777 53.798 53.050 -0.048 0.000 0.852 112 N CB -0.491 37.985 38.487 -0.019 0.000 0.998 112 N HN 0.260 nan 8.380 nan 0.000 0.424 113 I N 0.804 121.333 120.570 -0.069 0.000 2.179 113 I HA -0.193 3.977 4.170 0.000 0.000 0.242 113 I C 1.914 177.949 176.117 -0.136 0.000 1.088 113 I CA 0.629 61.894 61.300 -0.058 0.000 1.357 113 I CB -0.300 37.690 38.000 -0.017 0.000 1.051 113 I HN 0.037 nan 8.210 nan 0.000 0.409 114 L N -0.413 120.614 121.223 -0.327 0.000 2.042 114 L HA -0.271 4.070 4.340 0.000 0.000 0.210 114 L C 2.468 179.215 176.870 -0.204 0.000 1.076 114 L CA 1.680 56.288 54.840 -0.386 0.000 0.749 114 L CB -1.210 40.487 42.059 -0.604 0.000 0.893 114 L HN 0.339 nan 8.230 nan 0.000 0.432 115 C N -1.299 117.910 119.300 -0.152 0.000 2.485 115 C HA 0.131 4.591 4.460 0.000 0.000 0.277 115 C C 2.338 177.307 174.990 -0.036 0.000 1.376 115 C CA 0.505 59.462 59.018 -0.101 0.000 1.759 115 C CB -1.165 26.522 27.740 -0.088 0.000 1.970 115 C HN 0.656 nan 8.230 nan 0.000 0.509 116 G N -1.665 107.129 108.800 -0.010 0.000 3.189 116 G HA2 0.093 4.054 3.960 0.000 0.000 0.225 116 G HA3 0.093 4.054 3.960 0.000 0.000 0.225 116 G C 0.079 175.020 174.900 0.069 0.000 1.159 116 G CA -0.023 45.093 45.100 0.027 0.000 0.763 116 G HN 0.664 nan 8.290 nan 0.000 0.549 117 H N 0.230 119.295 119.070 -0.008 0.000 2.899 117 H HA 0.327 4.883 4.556 0.000 0.000 0.303 117 H C -0.715 174.657 175.328 0.073 0.000 1.042 117 H CA -0.686 55.380 56.048 0.029 0.000 1.479 117 H CB 0.263 30.015 29.762 -0.016 0.000 1.493 117 H HN 0.001 nan 8.280 nan 0.000 0.534 118 F N 5.707 125.416 119.950 -0.401 0.000 2.427 118 F HA 0.386 4.913 4.527 0.000 0.000 0.352 118 F C 1.054 176.763 175.800 -0.152 0.000 1.100 118 F CA 1.102 58.960 58.000 -0.236 0.000 1.191 118 F CB -0.045 38.825 39.000 -0.216 0.000 1.128 118 F HN 0.938 nan 8.300 nan 0.000 0.533 119 G N 3.497 111.825 108.800 -0.786 0.000 2.553 119 G HA2 -0.187 3.773 3.960 0.000 0.000 0.242 119 G HA3 -0.187 3.773 3.960 0.000 0.000 0.242 119 G C -0.770 173.894 174.900 -0.393 0.000 1.277 119 G CA -0.411 44.347 45.100 -0.569 0.000 0.910 119 G HN 0.880 nan 8.290 nan 0.000 0.576 120 S N 0.539 115.828 115.700 -0.685 0.000 2.537 120 S HA 0.766 5.236 4.470 0.000 0.000 0.275 120 S C 0.730 174.793 174.600 -0.895 0.000 1.272 120 S CA 0.740 58.210 58.200 -1.218 0.000 1.050 120 S CB 1.192 63.028 63.200 -2.274 0.000 0.961 120 S HN 2.186 nan 8.310 nan 0.000 0.496 121 G N 1.002 109.323 108.800 -0.799 0.000 2.321 121 G HA2 0.493 4.453 3.960 0.000 0.000 0.296 121 G HA3 0.493 4.453 3.960 0.000 0.000 0.296 121 G C -2.593 171.932 174.900 -0.625 0.000 1.287 121 G CA -0.909 43.915 45.100 -0.460 0.000 0.846 121 G HN 0.569 nan 8.290 nan 0.000 0.508 122 W N -0.760 120.355 121.300 -0.308 0.000 3.032 122 W HA 0.667 5.327 4.660 0.001 0.000 0.335 122 W C 0.290 176.576 176.519 -0.387 0.000 1.154 122 W CA -0.302 56.825 57.345 -0.364 0.000 1.204 122 W CB 2.378 31.654 29.460 -0.307 0.000 1.416 122 W HN 0.896 nan 8.180 nan 0.000 0.521 123 G N 0.543 109.172 108.800 -0.284 0.000 2.417 123 G HA2 0.714 4.674 3.960 0.000 0.000 0.334 123 G HA3 0.714 4.674 3.960 0.000 0.000 0.334 123 G C -2.203 172.646 174.900 -0.086 0.000 1.150 123 G CA -0.599 44.411 45.100 -0.149 0.000 0.923 123 G HN 0.455 nan 8.290 nan 0.000 0.485 124 W N 0.265 121.871 121.300 0.510 0.000 3.138 124 W HA 0.508 5.168 4.660 0.001 0.000 0.331 124 W C -0.887 175.902 176.519 0.450 0.000 1.166 124 W CA -0.841 56.779 57.345 0.459 0.000 1.212 124 W CB 2.259 31.900 29.460 0.301 0.000 1.399 124 W HN 0.449 nan 8.180 nan 0.000 0.514 125 L N 3.317 124.865 121.223 0.541 0.000 2.282 125 L HA 0.888 5.229 4.340 0.000 0.000 0.288 125 L C -0.334 176.777 176.870 0.401 0.000 1.033 125 L CA -0.377 54.699 54.840 0.392 0.000 0.807 125 L CB 0.503 42.691 42.059 0.215 0.000 1.209 125 L HN 0.499 nan 8.230 nan 0.000 0.423 126 A N 5.240 128.256 122.820 0.326 0.000 2.498 126 A HA 0.601 4.921 4.320 0.000 0.000 0.298 126 A C -1.647 176.030 177.584 0.156 0.000 1.075 126 A CA -0.645 51.525 52.037 0.223 0.000 0.714 126 A CB 1.388 20.487 19.000 0.165 0.000 1.299 126 A HN 0.701 nan 8.150 nan 0.000 0.407 127 L N 3.098 124.380 121.223 0.098 0.000 2.255 127 L HA 0.264 4.604 4.340 0.000 0.000 0.289 127 L C 0.108 176.998 176.870 0.033 0.000 1.046 127 L CA -0.501 54.375 54.840 0.060 0.000 0.816 127 L CB 0.616 42.702 42.059 0.045 0.000 1.197 127 L HN 1.085 nan 8.230 nan 0.000 0.427 128 N N 3.734 122.450 118.700 0.028 0.000 2.332 128 N HA -0.006 4.734 4.740 0.000 0.000 0.285 128 N C 0.432 175.941 175.510 -0.002 0.000 1.292 128 N CA -0.266 52.791 53.050 0.011 0.000 0.947 128 N CB 0.136 38.633 38.487 0.016 0.000 1.084 128 N HN 0.400 nan 8.380 nan 0.000 0.529 129 N N -1.351 117.345 118.700 -0.007 0.000 2.467 129 N HA 0.018 4.758 4.740 0.000 0.000 0.184 129 N C -0.251 175.253 175.510 -0.010 0.000 1.106 129 N CA 0.269 53.313 53.050 -0.010 0.000 0.892 129 N CB -0.384 38.095 38.487 -0.013 0.000 0.969 129 N HN 0.483 nan 8.380 nan 0.000 0.454 130 N N 0.983 119.677 118.700 -0.010 0.000 2.295 130 N HA 0.071 4.811 4.740 0.000 0.000 0.221 130 N C -0.456 175.044 175.510 -0.016 0.000 1.129 130 N CA -0.074 52.968 53.050 -0.014 0.000 0.836 130 N CB -0.301 38.176 38.487 -0.017 0.000 1.040 130 N HN 0.145 nan 8.380 nan 0.000 0.494 131 N N 0.695 119.388 118.700 -0.011 0.000 2.727 131 N HA -0.239 4.501 4.740 0.000 0.000 0.249 131 N C -1.087 174.412 175.510 -0.018 0.000 1.048 131 N CA 0.615 53.659 53.050 -0.010 0.000 0.714 131 N CB -0.436 38.045 38.487 -0.010 0.000 0.959 131 N HN 0.285 nan 8.380 nan 0.000 0.544 132 K N 1.326 121.714 120.400 -0.021 0.000 2.397 132 K HA 0.369 4.689 4.320 0.000 0.000 0.253 132 K C 0.037 176.617 176.600 -0.033 0.000 0.932 132 K CA -0.642 55.616 56.287 -0.047 0.000 0.795 132 K CB 1.221 33.683 32.500 -0.063 0.000 1.159 132 K HN 0.153 nan 8.250 nan 0.000 0.424 133 L N 3.209 124.394 121.223 -0.062 0.000 2.416 133 L HA 0.284 4.624 4.340 0.000 0.000 0.272 133 L C -0.055 176.829 176.870 0.024 0.000 1.161 133 L CA -0.283 54.574 54.840 0.028 0.000 0.845 133 L CB 1.054 43.182 42.059 0.116 0.000 1.119 133 L HN 0.288 nan 8.230 nan 0.000 0.464 134 V N 4.835 124.903 119.914 0.257 0.000 2.851 134 V HA 0.398 4.518 4.120 0.000 0.000 0.307 134 V C -0.383 175.991 176.094 0.466 0.000 1.129 134 V CA -0.418 62.066 62.300 0.308 0.000 0.932 134 V CB 2.541 34.462 31.823 0.163 0.000 1.024 134 V HN 0.484 nan 8.190 nan 0.000 0.426 135 I N 6.780 127.676 120.570 0.544 0.000 2.352 135 I HA 0.397 4.567 4.170 0.000 0.000 0.290 135 I C -0.367 176.007 176.117 0.429 0.000 1.036 135 I CA 0.030 61.656 61.300 0.544 0.000 1.336 135 I CB 0.914 39.256 38.000 0.571 0.000 1.407 135 I HN 0.389 nan 8.210 nan 0.000 0.497 136 L N 6.531 128.034 121.223 0.467 0.000 2.286 136 L HA 0.599 4.939 4.340 0.000 0.000 0.265 136 L C -0.556 176.592 176.870 0.463 0.000 1.012 136 L CA -0.804 54.272 54.840 0.393 0.000 0.818 136 L CB 1.776 44.020 42.059 0.308 0.000 1.337 136 L HN 0.543 nan 8.230 nan 0.000 0.438 137 Q N -0.173 119.858 119.800 0.384 0.000 2.359 137 Q HA 0.682 5.023 4.340 0.000 0.000 0.274 137 Q C -1.397 174.832 176.000 0.383 0.000 1.074 137 Q CA -0.810 55.216 55.803 0.372 0.000 0.810 137 Q CB 2.386 31.291 28.738 0.280 0.000 1.342 137 Q HN 0.669 nan 8.270 nan 0.000 0.427 138 T N -1.403 113.411 114.554 0.434 0.000 2.907 138 T HA 0.464 4.814 4.350 0.000 0.000 0.292 138 T C -1.007 173.944 174.700 0.418 0.000 1.043 138 T CA -0.663 61.699 62.100 0.437 0.000 1.003 138 T CB 1.598 70.760 68.868 0.489 0.000 1.084 138 T HN 0.691 nan 8.240 nan 0.000 0.483 139 H N 0.829 120.108 119.070 0.347 0.000 2.463 139 H HA 0.455 5.011 4.556 0.000 0.000 0.332 139 H C 0.513 176.045 175.328 0.341 0.000 1.127 139 H CA 0.602 56.857 56.048 0.345 0.000 1.238 139 H CB 0.557 30.496 29.762 0.296 0.000 1.478 139 H HN 0.913 nan 8.280 nan 0.000 0.499 140 D N 2.197 122.483 120.400 -0.191 0.000 4.134 140 D HA -0.321 4.320 4.640 0.000 0.000 0.141 140 D C 0.799 177.529 176.300 0.718 0.000 0.779 140 D CA 2.206 56.255 54.000 0.082 0.000 1.126 140 D CB -1.276 39.538 40.800 0.024 0.000 0.523 140 D HN 0.601 nan 8.370 nan 0.000 0.513 141 A N 1.772 124.917 122.820 0.541 0.000 2.308 141 A HA 0.495 4.815 4.320 0.000 0.000 0.217 141 A C 1.263 179.027 177.584 0.300 0.000 1.216 141 A CA 1.142 53.400 52.037 0.368 0.000 0.864 141 A CB -0.239 18.786 19.000 0.041 0.000 0.902 141 A HN 0.569 nan 8.150 nan 0.000 0.499 142 G N 0.178 109.248 108.800 0.450 0.000 2.670 142 G HA2 0.266 4.226 3.960 0.000 0.000 0.233 142 G HA3 0.266 4.226 3.960 0.000 0.000 0.233 142 G C -0.156 174.889 174.900 0.242 0.000 1.251 142 G CA 0.019 45.356 45.100 0.395 0.000 0.849 142 G HN 0.375 nan 8.290 nan 0.000 0.588 143 N N 0.951 119.684 118.700 0.056 0.000 2.452 143 N HA 0.209 4.949 4.740 0.000 0.000 0.277 143 N C -2.406 172.820 175.510 -0.473 0.000 1.078 143 N CA -1.311 51.570 53.050 -0.281 0.000 0.947 143 N CB 2.502 40.905 38.487 -0.140 0.000 1.655 143 N HN -0.007 nan 8.380 nan 0.000 0.490 144 P HA 0.069 nan 4.420 nan 0.000 0.218 144 P C 1.527 178.581 177.300 -0.410 0.000 1.149 144 P CA 0.726 63.492 63.100 -0.557 0.000 0.817 144 P CB 0.572 31.892 31.700 -0.633 0.000 0.785 145 I N -0.252 120.017 120.570 -0.501 0.000 2.118 145 I HA -0.300 3.870 4.170 0.000 0.000 0.241 145 I C 2.489 178.437 176.117 -0.283 0.000 1.070 145 I CA 1.693 62.750 61.300 -0.405 0.000 1.327 145 I CB -0.475 37.188 38.000 -0.563 0.000 1.034 145 I HN -0.092 nan 8.210 nan 0.000 0.405 146 K N 0.550 120.801 120.400 -0.248 0.000 2.063 146 K HA -0.232 4.088 4.320 0.000 0.000 0.208 146 K C 1.499 178.000 176.600 -0.165 0.000 1.048 146 K CA 1.969 58.152 56.287 -0.173 0.000 0.928 146 K CB -0.131 32.294 32.500 -0.125 0.000 0.713 146 K HN 0.273 nan 8.250 nan 0.000 0.442 147 D N 0.520 120.826 120.400 -0.158 0.000 2.348 147 D HA -0.074 4.566 4.640 0.000 0.000 0.216 147 D C -0.251 175.984 176.300 -0.108 0.000 0.970 147 D CA 0.537 54.466 54.000 -0.119 0.000 0.889 147 D CB -0.411 40.331 40.800 -0.097 0.000 0.912 147 D HN 0.311 nan 8.370 nan 0.000 0.524 148 N N -0.907 117.715 118.700 -0.130 0.000 2.727 148 N HA -0.191 4.550 4.740 0.000 0.000 0.249 148 N C 0.218 175.678 175.510 -0.085 0.000 1.048 148 N CA 0.922 53.907 53.050 -0.108 0.000 0.714 148 N CB -1.480 36.957 38.487 -0.083 0.000 0.959 148 N HN 0.274 nan 8.380 nan 0.000 0.544 149 T N -3.485 111.011 114.554 -0.098 0.000 3.040 149 T HA 0.493 4.843 4.350 0.000 0.000 0.250 149 T C 0.908 175.577 174.700 -0.052 0.000 1.058 149 T CA 0.221 62.285 62.100 -0.060 0.000 0.988 149 T CB 1.134 69.972 68.868 -0.050 0.000 0.993 149 T HN 0.697 nan 8.240 nan 0.000 0.519 150 G N 0.735 109.484 108.800 -0.085 0.000 2.350 150 G HA2 0.365 4.325 3.960 0.000 0.000 0.305 150 G HA3 0.365 4.325 3.960 0.000 0.000 0.305 150 G C -1.777 173.063 174.900 -0.100 0.000 1.479 150 G CA -1.235 43.830 45.100 -0.058 0.000 0.949 150 G HN 0.312 nan 8.290 nan 0.000 0.651 151 I N 1.937 122.476 120.570 -0.051 0.000 2.304 151 I HA 0.284 4.454 4.170 0.000 0.000 0.291 151 I C -2.035 174.089 176.117 0.012 0.000 1.018 151 I CA -1.995 59.274 61.300 -0.052 0.000 1.260 151 I CB 1.958 39.948 38.000 -0.017 0.000 1.390 151 I HN 0.103 nan 8.210 nan 0.000 0.475 152 P HA 0.013 nan 4.420 nan 0.000 0.262 152 P C 0.216 177.754 177.300 0.397 0.000 1.182 152 P CA 0.256 63.441 63.100 0.142 0.000 0.761 152 P CB 0.783 32.337 31.700 -0.243 0.000 0.795 153 I N 2.203 123.085 120.570 0.521 0.000 3.673 153 I HA 0.234 4.404 4.170 0.000 0.000 0.281 153 I C 0.843 177.205 176.117 0.408 0.000 1.182 153 I CA 0.811 62.345 61.300 0.390 0.000 1.391 153 I CB -0.422 37.712 38.000 0.222 0.000 1.383 153 I HN 0.255 nan 8.210 nan 0.000 0.456 154 L N -0.662 120.886 121.223 0.541 0.000 2.415 154 L HA 0.551 4.891 4.340 0.000 0.000 0.256 154 L C -0.415 176.796 176.870 0.569 0.000 1.010 154 L CA -0.193 54.911 54.840 0.440 0.000 0.826 154 L CB 2.698 44.924 42.059 0.278 0.000 1.405 154 L HN -0.121 nan 8.230 nan 0.000 0.410 155 T N -0.192 114.583 114.554 0.368 0.000 2.883 155 T HA 0.559 4.909 4.350 0.000 0.000 0.301 155 T C -1.972 172.756 174.700 0.048 0.000 1.158 155 T CA -0.364 61.735 62.100 -0.001 0.000 1.007 155 T CB 1.675 70.140 68.868 -0.672 0.000 1.186 155 T HN 0.691 nan 8.240 nan 0.000 0.499 156 C N 3.570 122.736 119.300 -0.223 0.000 2.551 156 C HA 0.660 5.120 4.460 0.000 0.000 0.332 156 C C -0.927 173.788 174.990 -0.457 0.000 1.139 156 C CA -0.752 57.990 59.018 -0.461 0.000 1.328 156 C CB 0.782 27.708 27.740 -1.358 0.000 1.903 156 C HN 0.970 nan 8.230 nan 0.000 0.459 157 D N 3.438 123.466 120.400 -0.620 0.000 2.308 157 D HA 0.347 4.988 4.640 0.000 0.000 0.251 157 D C 0.216 176.139 176.300 -0.629 0.000 1.127 157 D CA -0.103 53.219 54.000 -1.129 0.000 0.876 157 D CB 1.051 40.834 40.800 -1.694 0.000 1.176 157 D HN 0.508 nan 8.370 nan 0.000 0.446 158 I N 3.735 123.926 120.570 -0.631 0.000 4.154 158 I HA 0.224 4.394 4.170 0.000 0.000 0.334 158 I C -0.332 175.606 176.117 -0.299 0.000 1.371 158 I CA -0.529 60.579 61.300 -0.320 0.000 1.110 158 I CB -0.183 37.634 38.000 -0.305 0.000 1.085 158 I HN 0.374 nan 8.210 nan 0.000 0.398 159 W N 1.832 122.640 121.300 -0.820 0.000 2.187 159 W HA 0.028 4.688 4.660 0.000 0.000 0.348 159 W C 1.837 177.808 176.519 -0.913 0.000 1.282 159 W CA 0.277 57.098 57.345 -0.875 0.000 1.271 159 W CB 0.205 28.896 29.460 -1.282 0.000 1.170 159 W HN 0.141 nan 8.180 nan 0.000 0.583 160 E N 0.262 120.087 120.200 -0.625 0.000 2.208 160 E HA -0.226 4.125 4.350 0.000 0.000 0.193 160 E C 1.907 178.019 176.600 -0.814 0.000 0.988 160 E CA 1.295 57.175 56.400 -0.866 0.000 0.828 160 E CB -0.319 29.017 29.700 -0.607 0.000 0.763 160 E HN 0.658 nan 8.360 nan 0.000 0.478 161 H N -0.161 118.623 119.070 -0.477 0.000 2.518 161 H HA 0.137 4.693 4.556 0.000 0.000 0.289 161 H C 1.750 176.763 175.328 -0.526 0.000 1.051 161 H CA 0.843 56.615 56.048 -0.459 0.000 1.280 161 H CB 0.004 29.417 29.762 -0.582 0.000 1.380 161 H HN 0.102 nan 8.280 nan 0.000 0.566 162 A N 0.900 123.343 122.820 -0.627 0.000 2.119 162 A HA -0.044 4.276 4.320 0.000 0.000 0.216 162 A C 1.361 178.838 177.584 -0.178 0.000 1.152 162 A CA 0.837 52.680 52.037 -0.324 0.000 0.708 162 A CB -0.528 18.279 19.000 -0.323 0.000 0.805 162 A HN 0.751 nan 8.150 nan 0.000 0.460 163 Y N -7.345 112.784 120.300 -0.285 0.000 2.563 163 Y HA 0.350 4.900 4.550 0.000 0.000 0.273 163 Y C 1.376 177.324 175.900 0.080 0.000 1.034 163 Y CA -0.679 57.337 58.100 -0.139 0.000 1.217 163 Y CB -0.347 37.758 38.460 -0.592 0.000 1.380 163 Y HN 0.010 nan 8.280 nan 0.000 0.568 164 Y N 1.701 121.813 120.300 -0.313 0.000 2.224 164 Y HA -0.124 4.427 4.550 0.000 0.000 0.289 164 Y C 2.058 177.941 175.900 -0.029 0.000 1.146 164 Y CA 2.073 60.066 58.100 -0.179 0.000 1.182 164 Y CB -0.134 38.145 38.460 -0.301 0.000 0.983 164 Y HN 0.208 nan 8.280 nan 0.000 0.524 165 I N -0.354 120.241 120.570 0.041 0.000 2.179 165 I HA -0.314 3.856 4.170 0.000 0.000 0.242 165 I C 1.654 177.734 176.117 -0.061 0.000 1.088 165 I CA 1.726 63.024 61.300 -0.004 0.000 1.357 165 I CB -0.339 37.685 38.000 0.040 0.000 1.051 165 I HN 0.167 nan 8.210 nan 0.000 0.409 166 D N -0.408 119.965 120.400 -0.045 0.000 2.183 166 D HA -0.090 4.550 4.640 0.000 0.000 0.205 166 D C 1.381 177.382 176.300 -0.498 0.000 0.962 166 D CA 1.460 55.289 54.000 -0.286 0.000 0.849 166 D CB 0.006 40.604 40.800 -0.338 0.000 0.978 166 D HN 0.408 nan 8.370 nan 0.000 0.488 167 Y N -0.093 120.232 120.300 0.042 0.000 2.527 167 Y HA 0.236 4.787 4.550 0.001 0.000 0.247 167 Y C 0.940 176.782 175.900 -0.096 0.000 1.138 167 Y CA -0.596 57.522 58.100 0.030 0.000 1.228 167 Y CB 0.585 39.116 38.460 0.118 0.000 1.252 167 Y HN -0.320 nan 8.280 nan 0.000 0.531 168 R N 0.577 120.923 120.500 -0.256 0.000 3.726 168 R HA -0.348 3.993 4.340 0.000 0.000 0.510 168 R C 1.010 177.043 176.300 -0.446 0.000 0.241 168 R CA 1.717 57.370 56.100 -0.746 0.000 1.592 168 R CB -1.615 28.456 30.300 -0.383 0.000 0.955 168 R HN 0.682 nan 8.270 nan 0.000 0.585 169 N N 1.331 119.961 118.700 -0.116 0.000 2.521 169 N HA -0.050 4.690 4.740 0.000 0.000 0.188 169 N C 0.076 175.681 175.510 0.158 0.000 1.146 169 N CA 0.736 53.913 53.050 0.213 0.000 0.893 169 N CB 0.026 38.618 38.487 0.176 0.000 0.975 169 N HN 0.338 nan 8.380 nan 0.000 0.451 170 D N 1.056 121.514 120.400 0.095 0.000 2.619 170 D HA 0.082 4.722 4.640 0.000 0.000 0.224 170 D C 0.972 177.180 176.300 -0.153 0.000 1.133 170 D CA -0.297 53.718 54.000 0.024 0.000 1.017 170 D CB 0.029 40.879 40.800 0.084 0.000 1.077 170 D HN 0.213 nan 8.370 nan 0.000 0.503 171 R N 1.773 122.068 120.500 -0.342 0.000 2.096 171 R HA -0.166 4.174 4.340 0.000 0.000 0.235 171 R C 1.771 177.830 176.300 -0.401 0.000 1.127 171 R CA 1.380 57.027 56.100 -0.755 0.000 0.968 171 R CB 0.044 29.981 30.300 -0.605 0.000 0.861 171 R HN 0.359 nan 8.270 nan 0.000 0.440 172 A N -0.021 122.664 122.820 -0.224 0.000 1.940 172 A HA -0.143 4.178 4.320 0.000 0.000 0.219 172 A C 2.147 179.637 177.584 -0.156 0.000 1.176 172 A CA 1.959 53.906 52.037 -0.150 0.000 0.631 172 A CB -0.401 18.552 19.000 -0.079 0.000 0.814 172 A HN 0.407 nan 8.150 nan 0.000 0.446 173 S N -2.020 113.573 115.700 -0.178 0.000 2.414 173 S HA -0.064 4.407 4.470 0.000 0.000 0.227 173 S C 1.741 176.017 174.600 -0.540 0.000 1.022 173 S CA 1.007 59.089 58.200 -0.196 0.000 0.958 173 S CB -0.468 62.741 63.200 0.015 0.000 0.797 173 S HN 0.742 nan 8.310 nan 0.000 0.493 174 Y N 2.642 122.362 120.300 -0.966 0.000 2.145 174 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 174 Y C 2.075 177.735 175.900 -0.399 0.000 1.145 174 Y CA 1.136 58.663 58.100 -0.954 0.000 1.148 174 Y CB -0.738 37.282 38.460 -0.734 0.000 0.981 174 Y HN 0.012 nan 8.280 nan 0.000 0.507 175 V N 1.313 120.956 119.914 -0.452 0.000 2.255 175 V HA -0.347 3.774 4.120 0.000 0.000 0.247 175 V C 2.500 178.506 176.094 -0.147 0.000 1.051 175 V CA 2.411 64.459 62.300 -0.420 0.000 1.018 175 V CB -0.866 30.794 31.823 -0.272 0.000 0.641 175 V HN 0.410 nan 8.190 nan 0.000 0.445 176 K N 0.219 120.615 120.400 -0.008 0.000 2.052 176 K HA -0.294 4.026 4.320 0.000 0.000 0.215 176 K C 2.100 178.800 176.600 0.167 0.000 1.053 176 K CA 2.112 58.504 56.287 0.174 0.000 0.934 176 K CB -0.427 32.128 32.500 0.093 0.000 0.717 176 K HN 0.453 nan 8.250 nan 0.000 0.450 177 A N -0.072 122.761 122.820 0.021 0.000 1.969 177 A HA -0.170 4.150 4.320 0.000 0.000 0.218 177 A C 1.846 179.408 177.584 -0.037 0.000 1.169 177 A CA 1.299 53.378 52.037 0.069 0.000 0.635 177 A CB -0.946 18.163 19.000 0.181 0.000 0.810 177 A HN 0.748 nan 8.150 nan 0.000 0.445 178 W N -0.489 120.592 121.300 -0.364 0.000 2.374 178 W HA -0.172 4.488 4.660 0.000 0.000 0.288 178 W C 1.552 177.830 176.519 -0.401 0.000 1.218 178 W CA 1.531 58.589 57.345 -0.477 0.000 1.245 178 W CB -0.375 28.621 29.460 -0.773 0.000 1.126 178 W HN 0.464 nan 8.180 nan 0.000 0.545 179 W N 0.481 121.722 121.300 -0.097 0.000 2.468 179 W HA -0.128 4.532 4.660 0.000 0.000 0.262 179 W C 1.771 178.124 176.519 -0.277 0.000 1.241 179 W CA 1.357 58.603 57.345 -0.164 0.000 1.232 179 W CB -0.804 28.707 29.460 0.086 0.000 1.124 179 W HN -0.038 nan 8.180 nan 0.000 0.597 180 N N -0.014 118.569 118.700 -0.195 0.000 2.494 180 N HA -0.002 4.738 4.740 0.000 0.000 0.182 180 N C 1.386 176.624 175.510 -0.454 0.000 1.076 180 N CA 0.614 53.441 53.050 -0.372 0.000 0.908 180 N CB -0.166 37.840 38.487 -0.802 0.000 0.967 180 N HN 0.181 nan 8.380 nan 0.000 0.449 181 L N 0.301 121.179 121.223 -0.574 0.000 2.575 181 L HA 0.204 4.544 4.340 0.000 0.000 0.228 181 L C 0.059 176.474 176.870 -0.757 0.000 1.075 181 L CA -0.116 54.364 54.840 -0.599 0.000 0.867 181 L CB 0.200 41.930 42.059 -0.547 0.000 1.097 181 L HN -0.068 nan 8.230 nan 0.000 0.485 182 V N 1.923 121.218 119.914 -1.031 0.000 2.644 182 V HA -0.120 4.001 4.120 0.000 0.000 0.305 182 V C 0.426 175.944 176.094 -0.960 0.000 1.053 182 V CA 0.258 61.840 62.300 -1.196 0.000 1.186 182 V CB -0.124 30.892 31.823 -1.345 0.000 0.895 182 V HN 0.301 nan 8.190 nan 0.000 0.490 183 N N 3.758 122.013 118.700 -0.742 0.000 2.527 183 N HA 0.206 4.946 4.740 0.000 0.000 0.236 183 N C 0.314 175.617 175.510 -0.346 0.000 0.999 183 N CA -0.469 52.321 53.050 -0.434 0.000 0.935 183 N CB 0.781 39.134 38.487 -0.223 0.000 1.132 183 N HN 0.730 nan 8.380 nan 0.000 0.511 184 W N 2.674 123.917 121.300 -0.096 0.000 2.467 184 W HA 0.071 4.731 4.660 0.000 0.000 0.275 184 W C 1.610 178.047 176.519 -0.137 0.000 1.239 184 W CA -0.034 57.182 57.345 -0.215 0.000 1.266 184 W CB 0.053 29.167 29.460 -0.577 0.000 1.112 184 W HN 0.555 nan 8.180 nan 0.000 0.576 185 N N -0.026 118.790 118.700 0.193 0.000 2.188 185 N HA -0.187 4.554 4.740 0.000 0.000 0.184 185 N C 1.563 177.186 175.510 0.189 0.000 1.018 185 N CA 1.250 54.420 53.050 0.201 0.000 0.858 185 N CB -0.551 38.059 38.487 0.206 0.000 0.989 185 N HN -0.045 nan 8.380 nan 0.000 0.426 186 F N 2.122 122.065 119.950 -0.012 0.000 2.102 186 F HA -0.081 4.446 4.527 0.000 0.000 0.298 186 F C 2.280 178.074 175.800 -0.009 0.000 1.105 186 F CA 1.101 59.074 58.000 -0.046 0.000 1.239 186 F CB -0.693 38.221 39.000 -0.144 0.000 0.991 186 F HN -0.009 nan 8.300 nan 0.000 0.474 187 A N 0.659 123.482 122.820 0.005 0.000 1.873 187 A HA -0.281 4.039 4.320 0.000 0.000 0.218 187 A C 2.176 179.758 177.584 -0.004 0.000 1.193 187 A CA 2.154 54.186 52.037 -0.008 0.000 0.629 187 A CB -1.099 18.001 19.000 0.168 0.000 0.826 187 A HN 0.526 nan 8.150 nan 0.000 0.447 188 N N -0.077 118.650 118.700 0.044 0.000 2.043 188 N HA -0.168 4.572 4.740 0.000 0.000 0.193 188 N C 1.641 177.159 175.510 0.014 0.000 1.037 188 N CA 1.714 54.786 53.050 0.037 0.000 0.851 188 N CB -0.653 37.875 38.487 0.067 0.000 1.027 188 N HN 0.689 nan 8.380 nan 0.000 0.422 189 E N 0.705 120.911 120.200 0.010 0.000 2.108 189 E HA -0.189 4.162 4.350 0.000 0.000 0.203 189 E C 1.506 178.074 176.600 -0.054 0.000 1.022 189 E CA 1.265 57.661 56.400 -0.005 0.000 0.823 189 E CB -0.134 29.580 29.700 0.024 0.000 0.744 189 E HN 0.398 nan 8.360 nan 0.000 0.456 190 N N 0.452 119.060 118.700 -0.153 0.000 2.188 190 N HA -0.126 4.614 4.740 0.000 0.000 0.184 190 N C 1.866 177.369 175.510 -0.010 0.000 1.018 190 N CA 0.628 53.614 53.050 -0.106 0.000 0.858 190 N CB -0.237 38.146 38.487 -0.173 0.000 0.989 190 N HN 0.089 nan 8.380 nan 0.000 0.426 191 L N 1.788 123.010 121.223 -0.002 0.000 2.056 191 L HA -0.081 4.259 4.340 0.000 0.000 0.207 191 L C 2.318 179.198 176.870 0.018 0.000 1.078 191 L CA 1.679 56.531 54.840 0.020 0.000 0.749 191 L CB -0.465 41.608 42.059 0.023 0.000 0.901 191 L HN 0.011 nan 8.230 nan 0.000 0.433 192 K N -0.536 119.874 120.400 0.016 0.000 2.032 192 K HA -0.233 4.087 4.320 0.000 0.000 0.209 192 K C 2.256 178.869 176.600 0.022 0.000 1.048 192 K CA 1.689 57.987 56.287 0.019 0.000 0.927 192 K CB -0.129 32.385 32.500 0.023 0.000 0.712 192 K HN 0.198 nan 8.250 nan 0.000 0.441 193 K N -0.217 120.197 120.400 0.024 0.000 2.009 193 K HA -0.161 4.159 4.320 0.000 0.000 0.210 193 K C 2.129 178.747 176.600 0.029 0.000 1.049 193 K CA 1.503 57.809 56.287 0.032 0.000 0.929 193 K CB -0.230 32.295 32.500 0.042 0.000 0.714 193 K HN 0.286 nan 8.250 nan 0.000 0.440 194 A N 0.834 123.671 122.820 0.029 0.000 1.930 194 A HA -0.153 4.167 4.320 0.000 0.000 0.217 194 A C 2.084 179.679 177.584 0.017 0.000 1.175 194 A CA 1.382 53.434 52.037 0.026 0.000 0.627 194 A CB -0.365 18.655 19.000 0.034 0.000 0.815 194 A HN 0.234 nan 8.150 nan 0.000 0.443 195 M N -0.845 118.765 119.600 0.017 0.000 2.086 195 M HA -0.242 4.238 4.480 0.000 0.000 0.261 195 M C 2.419 178.725 176.300 0.010 0.000 1.067 195 M CA 1.825 57.132 55.300 0.012 0.000 1.116 195 M CB -0.446 32.161 32.600 0.011 0.000 1.348 195 M HN 0.496 nan 8.290 nan 0.000 0.407 196 Q N 0.368 120.176 119.800 0.013 0.000 2.133 196 Q HA -0.158 4.182 4.340 0.000 0.000 0.208 196 Q C 0.364 176.370 176.000 0.010 0.000 0.991 196 Q CA 1.328 57.139 55.803 0.013 0.000 0.867 196 Q CB -0.144 28.605 28.738 0.018 0.000 0.911 196 Q HN 0.330 nan 8.270 nan 0.000 0.417 197 K N 0.000 120.406 120.400 0.010 0.000 2.780 197 K HA 0.000 4.320 4.320 0.000 0.000 0.191 197 K CA 0.000 56.289 56.287 0.004 0.000 0.838 197 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543