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 3m8n_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLYKLYSXQR SGNSYKVRLA LALLDAPYRA VEVDILRGES RTPDFLAKNP DATA SEQUENCE SGQVPLLETA PGRYLAESNA ILWYLAVGTS LAPDTRXDRA EALQWXFFEQ DATA SEQUENCE HALEPNIGSA YFWLcLXXXX XXXXXXXLED WLERGYAALQ VXENHLKTND DATA SEQUENCE YFAAGQLTIA DIALYGYTHV ADQcDFDLST FPAVNAWLRR VEQTPGFITX DATA SEQUENCE DWTP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.568 174.600 -0.053 0.000 1.055 0 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 0 S CB 0.000 63.205 63.200 0.009 0.000 0.593 1 L N 0.419 121.572 121.223 -0.116 0.000 2.093 1 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 1 L C -0.420 176.203 176.870 -0.412 0.000 1.085 1 L CA 1.765 56.381 54.840 -0.373 0.000 0.755 1 L CB -0.204 41.442 42.059 -0.688 0.000 0.904 1 L HN 0.469 nan 8.230 nan 0.000 0.435 2 Y N -1.978 118.386 120.300 0.105 0.000 2.588 2 Y HA 0.394 4.944 4.550 0.000 0.000 0.343 2 Y C -0.268 175.705 175.900 0.122 0.000 1.065 2 Y CA -1.266 56.899 58.100 0.108 0.000 1.038 2 Y CB 1.339 39.865 38.460 0.111 0.000 1.297 2 Y HN -0.267 nan 8.280 nan 0.000 0.467 3 K N 1.949 122.508 120.400 0.265 0.000 2.235 3 K HA 0.647 4.967 4.320 -0.000 0.000 0.266 3 K C -1.878 174.813 176.600 0.152 0.000 0.980 3 K CA -0.720 55.663 56.287 0.159 0.000 0.849 3 K CB 1.038 33.581 32.500 0.072 0.000 1.098 3 K HN 0.642 nan 8.250 nan 0.000 0.445 4 L N 5.577 126.867 121.223 0.111 0.000 2.305 4 L HA 0.389 4.729 4.340 -0.000 0.000 0.284 4 L C -1.646 175.232 176.870 0.014 0.000 1.013 4 L CA -0.328 54.570 54.840 0.097 0.000 0.819 4 L CB 0.694 42.775 42.059 0.035 0.000 1.227 4 L HN 0.558 nan 8.230 nan 0.000 0.417 5 Y N 3.921 124.328 120.300 0.177 0.000 2.336 5 Y HA 0.601 5.151 4.550 -0.000 0.000 0.335 5 Y C 0.761 176.748 175.900 0.144 0.000 1.046 5 Y CA 0.317 58.534 58.100 0.195 0.000 1.198 5 Y CB 1.592 40.238 38.460 0.310 0.000 1.182 5 Y HN 0.719 nan 8.280 nan 0.000 0.502 9 R N 0.453 120.974 120.500 0.035 0.000 2.388 9 R HA 0.333 4.673 4.340 -0.000 0.000 0.247 9 R C -0.118 176.250 176.300 0.114 0.000 0.931 9 R CA 0.417 56.566 56.100 0.082 0.000 1.082 9 R CB 0.994 31.361 30.300 0.112 0.000 1.135 9 R HN 0.097 nan 8.270 nan 0.000 0.525 10 S N -0.009 115.723 115.700 0.053 0.000 2.439 10 S HA 0.246 4.716 4.470 -0.000 0.000 0.282 10 S C 1.458 176.019 174.600 -0.065 0.000 1.170 10 S CA -0.384 57.844 58.200 0.047 0.000 1.054 10 S CB 1.361 64.588 63.200 0.045 0.000 0.956 10 S HN 0.386 nan 8.310 nan 0.000 0.490 11 G N 4.950 113.568 108.800 -0.302 0.000 2.469 11 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 11 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 11 G C 1.440 176.120 174.900 -0.367 0.000 1.150 11 G CA 0.611 45.248 45.100 -0.772 0.000 0.763 11 G HN 0.696 nan 8.290 nan 0.000 0.561 12 N N 0.685 119.312 118.700 -0.122 0.000 2.104 12 N HA -0.074 4.666 4.740 -0.000 0.000 0.190 12 N C 2.565 178.073 175.510 -0.005 0.000 1.024 12 N CA 1.341 54.411 53.050 0.033 0.000 0.853 12 N CB -0.422 38.147 38.487 0.136 0.000 1.008 12 N HN 0.223 nan 8.380 nan 0.000 0.424 13 S N -0.030 115.678 115.700 0.014 0.000 2.355 13 S HA -0.129 4.341 4.470 -0.000 0.000 0.222 13 S C 1.774 176.382 174.600 0.013 0.000 1.031 13 S CA 0.623 58.837 58.200 0.024 0.000 0.993 13 S CB -0.384 62.849 63.200 0.056 0.000 0.859 13 S HN 0.457 nan 8.310 nan 0.000 0.453 14 Y N 2.520 122.754 120.300 -0.110 0.000 2.165 14 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 14 Y C 1.965 177.766 175.900 -0.166 0.000 1.155 14 Y CA 1.537 59.554 58.100 -0.139 0.000 1.164 14 Y CB -0.521 37.828 38.460 -0.186 0.000 0.978 14 Y HN 0.081 nan 8.280 nan 0.000 0.513 15 K N -0.522 119.653 120.400 -0.374 0.000 2.034 15 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 15 K C 1.952 178.354 176.600 -0.330 0.000 1.051 15 K CA 2.363 58.423 56.287 -0.379 0.000 0.931 15 K CB -0.479 31.918 32.500 -0.172 0.000 0.715 15 K HN 0.256 nan 8.250 nan 0.000 0.446 16 V N 0.613 120.389 119.914 -0.230 0.000 2.548 16 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 16 V C 2.170 178.085 176.094 -0.297 0.000 1.055 16 V CA 1.456 63.617 62.300 -0.232 0.000 1.065 16 V CB -0.428 31.289 31.823 -0.177 0.000 0.681 16 V HN 0.259 nan 8.190 nan 0.000 0.462 17 R N -0.507 119.840 120.500 -0.254 0.000 2.092 17 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 17 R C 2.261 178.390 176.300 -0.285 0.000 1.119 17 R CA 1.392 57.374 56.100 -0.196 0.000 0.970 17 R CB -0.422 29.878 30.300 0.001 0.000 0.864 17 R HN 0.399 nan 8.270 nan 0.000 0.440 18 L N 0.646 121.582 121.223 -0.477 0.000 2.017 18 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 18 L C 2.181 178.801 176.870 -0.417 0.000 1.073 18 L CA 2.029 56.512 54.840 -0.595 0.000 0.745 18 L CB -0.745 40.734 42.059 -0.965 0.000 0.894 18 L HN 0.101 nan 8.230 nan 0.000 0.432 19 A N -0.374 122.237 122.820 -0.348 0.000 1.883 19 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 19 A C 2.272 179.721 177.584 -0.225 0.000 1.186 19 A CA 2.131 54.015 52.037 -0.256 0.000 0.624 19 A CB -1.001 17.867 19.000 -0.220 0.000 0.822 19 A HN 0.516 nan 8.150 nan 0.000 0.444 20 L N -0.732 120.342 121.223 -0.248 0.000 2.012 20 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 20 L C 3.119 179.942 176.870 -0.078 0.000 1.073 20 L CA 1.294 56.027 54.840 -0.179 0.000 0.748 20 L CB -0.589 41.279 42.059 -0.317 0.000 0.891 20 L HN 0.438 nan 8.230 nan 0.000 0.431 21 A N 0.078 122.819 122.820 -0.131 0.000 1.858 21 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 21 A C 2.251 179.732 177.584 -0.173 0.000 1.190 21 A CA 1.557 53.489 52.037 -0.175 0.000 0.617 21 A CB -0.889 17.898 19.000 -0.355 0.000 0.827 21 A HN 0.356 nan 8.150 nan 0.000 0.443 22 L N -0.873 120.228 121.223 -0.203 0.000 2.129 22 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 22 L C 2.155 178.959 176.870 -0.110 0.000 1.087 22 L CA 1.047 55.794 54.840 -0.154 0.000 0.757 22 L CB -0.394 41.568 42.059 -0.161 0.000 0.896 22 L HN 0.373 nan 8.230 nan 0.000 0.434 23 L N -1.254 119.909 121.223 -0.100 0.000 2.529 23 L HA 0.044 4.384 4.340 -0.000 0.000 0.223 23 L C 0.523 177.373 176.870 -0.033 0.000 1.113 23 L CA -0.025 54.774 54.840 -0.068 0.000 0.861 23 L CB -0.091 41.925 42.059 -0.070 0.000 1.012 23 L HN 0.200 nan 8.230 nan 0.000 0.461 24 D N 0.529 120.914 120.400 -0.024 0.000 2.835 24 D HA -0.165 4.475 4.640 -0.000 0.000 0.230 24 D C 0.106 176.437 176.300 0.052 0.000 1.130 24 D CA 0.710 54.713 54.000 0.005 0.000 0.738 24 D CB -0.619 40.175 40.800 -0.011 0.000 1.090 24 D HN 0.327 nan 8.370 nan 0.000 0.433 25 A N 0.447 123.329 122.820 0.103 0.000 2.310 25 A HA 0.701 5.021 4.320 -0.000 0.000 0.299 25 A C -2.272 175.478 177.584 0.276 0.000 1.147 25 A CA -1.011 51.143 52.037 0.194 0.000 0.818 25 A CB 0.867 20.035 19.000 0.280 0.000 1.096 25 A HN 0.178 nan 8.150 nan 0.000 0.495 26 P HA 0.585 nan 4.420 nan 0.000 0.286 26 P C -1.233 176.279 177.300 0.353 0.000 1.261 26 P CA 0.037 63.251 63.100 0.191 0.000 0.821 26 P CB 0.587 32.324 31.700 0.062 0.000 1.013 27 Y N -1.349 119.027 120.300 0.127 0.000 2.641 27 Y HA 0.533 5.083 4.550 -0.000 0.000 0.333 27 Y C -1.196 174.754 175.900 0.084 0.000 1.174 27 Y CA -1.401 56.794 58.100 0.157 0.000 1.057 27 Y CB 1.317 39.928 38.460 0.251 0.000 1.322 27 Y HN 0.164 nan 8.280 nan 0.000 0.457 28 R N 2.574 123.157 120.500 0.139 0.000 2.198 28 R HA 0.778 5.118 4.340 -0.000 0.000 0.339 28 R C -0.537 175.819 176.300 0.093 0.000 1.020 28 R CA -0.358 55.749 56.100 0.012 0.000 0.864 28 R CB 0.860 31.169 30.300 0.015 0.000 1.105 28 R HN 0.969 nan 8.270 nan 0.000 0.463 29 A N 3.457 126.285 122.820 0.012 0.000 2.351 29 A HA 0.456 4.776 4.320 -0.000 0.000 0.257 29 A C -0.576 176.993 177.584 -0.024 0.000 1.087 29 A CA -0.353 51.740 52.037 0.094 0.000 0.798 29 A CB 1.047 20.103 19.000 0.093 0.000 1.033 29 A HN 0.494 nan 8.150 nan 0.000 0.488 30 V N 1.870 121.749 119.914 -0.057 0.000 2.569 30 V HA 0.285 4.405 4.120 -0.000 0.000 0.301 30 V C -0.431 175.677 176.094 0.023 0.000 1.044 30 V CA -0.564 61.690 62.300 -0.077 0.000 0.874 30 V CB 1.523 33.187 31.823 -0.264 0.000 1.002 30 V HN 1.025 nan 8.190 nan 0.000 0.424 31 E N 3.641 123.859 120.200 0.030 0.000 2.223 31 E HA 0.489 4.839 4.350 -0.000 0.000 0.282 31 E C -0.894 175.724 176.600 0.031 0.000 1.046 31 E CA -0.044 56.376 56.400 0.033 0.000 0.857 31 E CB 1.278 30.982 29.700 0.007 0.000 1.055 31 E HN 0.488 nan 8.360 nan 0.000 0.409 32 V N 4.383 124.303 119.914 0.011 0.000 2.483 32 V HA 0.232 4.352 4.120 -0.000 0.000 0.295 32 V C -0.403 175.615 176.094 -0.127 0.000 1.035 32 V CA -0.846 61.398 62.300 -0.092 0.000 0.896 32 V CB 1.897 33.570 31.823 -0.249 0.000 0.986 32 V HN 0.708 nan 8.190 nan 0.000 0.447 33 D N 2.959 123.273 120.400 -0.143 0.000 2.411 33 D HA 0.360 5.000 4.640 -0.000 0.000 0.225 33 D C 0.838 177.033 176.300 -0.174 0.000 1.156 33 D CA -0.330 53.589 54.000 -0.136 0.000 0.874 33 D CB 1.082 41.819 40.800 -0.105 0.000 1.034 33 D HN 0.361 nan 8.370 nan 0.000 0.502 34 I N 2.620 123.083 120.570 -0.179 0.000 2.226 34 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 34 I C 2.080 178.085 176.117 -0.187 0.000 1.100 34 I CA 1.085 62.274 61.300 -0.185 0.000 1.374 34 I CB -0.387 37.513 38.000 -0.166 0.000 1.057 34 I HN 0.544 nan 8.210 nan 0.000 0.413 35 L N 0.118 121.216 121.223 -0.209 0.000 2.013 35 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 35 L C 1.720 178.506 176.870 -0.141 0.000 1.073 35 L CA 1.364 56.074 54.840 -0.218 0.000 0.753 35 L CB -0.522 41.403 42.059 -0.223 0.000 0.890 35 L HN 0.224 nan 8.230 nan 0.000 0.432 36 R N 0.580 121.010 120.500 -0.116 0.000 2.721 36 R HA 0.207 4.547 4.340 -0.000 0.000 0.296 36 R C 0.891 177.146 176.300 -0.075 0.000 1.174 36 R CA 0.584 56.635 56.100 -0.082 0.000 1.129 36 R CB -0.302 29.957 30.300 -0.069 0.000 1.316 36 R HN 0.401 nan 8.270 nan 0.000 0.571 37 G N 1.624 110.372 108.800 -0.086 0.000 2.283 37 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.280 37 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.280 37 G C 0.744 175.591 174.900 -0.089 0.000 1.029 37 G CA 0.575 45.631 45.100 -0.072 0.000 0.840 37 G HN 0.449 nan 8.290 nan 0.000 0.505 38 E N -0.092 120.025 120.200 -0.138 0.000 2.216 38 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 38 E C 2.655 179.052 176.600 -0.338 0.000 0.988 38 E CA 1.115 57.409 56.400 -0.177 0.000 0.834 38 E CB -0.097 29.497 29.700 -0.176 0.000 0.772 38 E HN 0.747 nan 8.360 nan 0.000 0.479 39 S N 0.495 115.938 115.700 -0.429 0.000 2.453 39 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 39 S C 1.398 175.948 174.600 -0.083 0.000 1.005 39 S CA 0.381 58.220 58.200 -0.600 0.000 0.949 39 S CB 0.022 62.969 63.200 -0.422 0.000 0.774 39 S HN 0.041 nan 8.310 nan 0.000 0.510 40 R N 2.531 123.004 120.500 -0.045 0.000 3.057 40 R HA 0.280 4.620 4.340 -0.000 0.000 0.291 40 R C -0.628 175.690 176.300 0.030 0.000 1.394 40 R CA -0.012 56.108 56.100 0.033 0.000 1.630 40 R CB 0.739 31.053 30.300 0.023 0.000 1.268 40 R HN 0.570 nan 8.270 nan 0.000 0.621 41 T N -3.244 111.347 114.554 0.062 0.000 2.924 41 T HA 0.391 4.741 4.350 -0.000 0.000 0.291 41 T C -2.129 172.608 174.700 0.062 0.000 1.045 41 T CA -2.191 59.940 62.100 0.052 0.000 1.015 41 T CB 2.341 71.239 68.868 0.050 0.000 1.103 41 T HN -0.123 nan 8.240 nan 0.000 0.496 42 P HA -0.065 nan 4.420 nan 0.000 0.215 42 P C 0.834 178.142 177.300 0.013 0.000 1.153 42 P CA 1.114 64.227 63.100 0.021 0.000 0.853 42 P CB 0.007 31.716 31.700 0.015 0.000 0.788 43 D N -1.520 118.897 120.400 0.029 0.000 2.117 43 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 43 D C 1.730 178.015 176.300 -0.025 0.000 0.982 43 D CA 0.958 54.967 54.000 0.014 0.000 0.828 43 D CB -0.988 39.841 40.800 0.048 0.000 0.967 43 D HN 0.156 nan 8.370 nan 0.000 0.464 44 F N 0.744 120.631 119.950 -0.106 0.000 2.206 44 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 44 F C 2.045 177.731 175.800 -0.190 0.000 1.090 44 F CA 0.697 58.590 58.000 -0.178 0.000 1.323 44 F CB 0.011 38.927 39.000 -0.140 0.000 1.028 44 F HN -0.142 nan 8.300 nan 0.000 0.492 45 L N -0.375 120.844 121.223 -0.006 0.000 2.217 45 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 45 L C 2.696 179.474 176.870 -0.153 0.000 1.107 45 L CA 0.856 55.656 54.840 -0.067 0.000 0.783 45 L CB -0.975 41.089 42.059 0.009 0.000 0.919 45 L HN 0.180 nan 8.230 nan 0.000 0.442 46 A N 0.102 122.835 122.820 -0.145 0.000 1.986 46 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 46 A C 2.361 179.790 177.584 -0.257 0.000 1.171 46 A CA 1.789 53.736 52.037 -0.150 0.000 0.640 46 A CB -0.263 18.678 19.000 -0.098 0.000 0.811 46 A HN 0.351 nan 8.150 nan 0.000 0.451 47 K N -1.410 118.697 120.400 -0.488 0.000 2.128 47 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 47 K C 0.464 176.532 176.600 -0.887 0.000 1.050 47 K CA 0.492 56.256 56.287 -0.872 0.000 0.966 47 K CB 0.103 31.842 32.500 -1.270 0.000 0.759 47 K HN 0.457 nan 8.250 nan 0.000 0.454 48 N N 0.091 118.340 118.700 -0.752 0.000 2.346 48 N HA 0.111 4.851 4.740 -0.000 0.000 0.289 48 N C -2.428 172.948 175.510 -0.223 0.000 1.027 48 N CA -1.893 50.903 53.050 -0.424 0.000 0.864 48 N CB 1.879 40.149 38.487 -0.362 0.000 1.370 48 N HN -0.279 nan 8.380 nan 0.000 0.481 49 P HA -0.266 nan 4.420 nan 0.000 0.224 49 P C 0.350 177.629 177.300 -0.035 0.000 1.031 49 P CA 2.087 65.147 63.100 -0.066 0.000 1.031 49 P CB -0.077 31.596 31.700 -0.044 0.000 0.742 50 S N -2.824 112.867 115.700 -0.015 0.000 2.581 50 S HA 0.519 4.989 4.470 -0.000 0.000 0.245 50 S C 0.815 175.449 174.600 0.057 0.000 1.115 50 S CA -0.138 58.074 58.200 0.020 0.000 1.093 50 S CB -0.337 62.877 63.200 0.023 0.000 0.853 50 S HN 0.501 nan 8.310 nan 0.000 0.479 51 G N 2.017 110.871 108.800 0.090 0.000 2.359 51 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.298 51 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.298 51 G C -0.335 174.734 174.900 0.282 0.000 1.030 51 G CA -0.251 44.994 45.100 0.242 0.000 1.149 51 G HN 0.601 nan 8.290 nan 0.000 0.512 52 Q N -0.955 119.003 119.800 0.264 0.000 2.257 52 Q HA 0.596 4.936 4.340 -0.000 0.000 0.255 52 Q C -0.199 175.965 176.000 0.274 0.000 0.920 52 Q CA -0.593 55.319 55.803 0.183 0.000 0.927 52 Q CB 2.637 31.420 28.738 0.075 0.000 1.229 52 Q HN 0.346 nan 8.270 nan 0.000 0.433 53 V N 3.418 123.441 119.914 0.181 0.000 2.623 53 V HA 0.409 4.529 4.120 -0.000 0.000 0.304 53 V C -2.243 173.917 176.094 0.110 0.000 1.054 53 V CA -1.677 60.727 62.300 0.173 0.000 0.882 53 V CB 1.738 33.609 31.823 0.080 0.000 1.002 53 V HN 0.715 nan 8.190 nan 0.000 0.424 54 P HA 0.582 nan 4.420 nan 0.000 0.279 54 P C -1.332 176.059 177.300 0.151 0.000 1.252 54 P CA -0.544 62.638 63.100 0.135 0.000 0.811 54 P CB 2.125 33.871 31.700 0.077 0.000 1.035 55 L N 1.952 123.307 121.223 0.221 0.000 2.439 55 L HA 0.487 4.827 4.340 -0.000 0.000 0.270 55 L C -1.323 175.734 176.870 0.312 0.000 0.972 55 L CA -0.809 54.156 54.840 0.208 0.000 0.836 55 L CB 1.650 43.759 42.059 0.082 0.000 1.255 55 L HN 0.214 nan 8.230 nan 0.000 0.404 56 L N 3.897 125.253 121.223 0.222 0.000 2.313 56 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 56 L C -0.305 176.696 176.870 0.218 0.000 1.013 56 L CA -0.002 54.950 54.840 0.186 0.000 0.816 56 L CB 1.546 43.626 42.059 0.036 0.000 1.236 56 L HN 0.687 nan 8.230 nan 0.000 0.419 57 E N 2.561 122.909 120.200 0.245 0.000 2.105 57 E HA 0.126 4.476 4.350 -0.000 0.000 0.285 57 E C 0.048 176.677 176.600 0.048 0.000 1.055 57 E CA 0.011 56.447 56.400 0.061 0.000 0.843 57 E CB 1.223 30.982 29.700 0.099 0.000 1.067 57 E HN 0.802 nan 8.360 nan 0.000 0.398 58 T N 2.073 116.594 114.554 -0.054 0.000 3.046 58 T HA 0.328 4.678 4.350 -0.000 0.000 0.242 58 T C 0.327 175.032 174.700 0.009 0.000 1.018 58 T CA 0.714 62.810 62.100 -0.007 0.000 1.131 58 T CB 0.387 69.138 68.868 -0.194 0.000 0.904 58 T HN 0.484 nan 8.240 nan 0.000 0.459 59 A N 1.290 124.066 122.820 -0.074 0.000 2.793 59 A HA 0.846 5.166 4.320 -0.000 0.000 0.236 59 A C -2.719 174.800 177.584 -0.108 0.000 1.242 59 A CA -1.378 50.623 52.037 -0.060 0.000 0.885 59 A CB 0.145 19.111 19.000 -0.056 0.000 1.436 59 A HN 0.199 nan 8.150 nan 0.000 0.483 60 P HA 0.421 nan 4.420 nan 0.000 0.296 60 P C 0.412 177.623 177.300 -0.148 0.000 1.306 60 P CA 0.940 63.978 63.100 -0.103 0.000 0.818 60 P CB 1.160 32.832 31.700 -0.047 0.000 0.969 61 G N 2.430 111.100 108.800 -0.217 0.000 2.244 61 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.274 61 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.274 61 G C 0.292 174.928 174.900 -0.440 0.000 1.002 61 G CA 0.112 45.046 45.100 -0.278 0.000 0.740 61 G HN 0.639 nan 8.290 nan 0.000 0.516 62 R N -0.375 119.805 120.500 -0.534 0.000 2.310 62 R HA 0.611 4.951 4.340 -0.000 0.000 0.324 62 R C -0.635 175.364 176.300 -0.501 0.000 0.955 62 R CA -0.670 55.206 56.100 -0.374 0.000 0.830 62 R CB 0.581 30.776 30.300 -0.175 0.000 1.154 62 R HN 0.205 nan 8.270 nan 0.000 0.458 63 Y N 2.884 123.156 120.300 -0.046 0.000 2.567 63 Y HA 0.535 5.085 4.550 -0.000 0.000 0.333 63 Y C -0.449 175.405 175.900 -0.076 0.000 1.106 63 Y CA -1.074 56.995 58.100 -0.053 0.000 1.157 63 Y CB 1.564 39.971 38.460 -0.089 0.000 1.277 63 Y HN 0.371 nan 8.280 nan 0.000 0.490 64 L N 1.578 122.865 121.223 0.107 0.000 2.409 64 L HA 0.898 5.238 4.340 -0.000 0.000 0.272 64 L C -0.898 175.997 176.870 0.041 0.000 0.980 64 L CA -0.539 54.310 54.840 0.015 0.000 0.826 64 L CB 1.362 43.362 42.059 -0.098 0.000 1.268 64 L HN 0.735 nan 8.230 nan 0.000 0.407 65 A N 3.067 125.902 122.820 0.025 0.000 2.288 65 A HA 0.913 5.233 4.320 -0.000 0.000 0.328 65 A C -0.916 176.684 177.584 0.027 0.000 1.123 65 A CA -0.253 51.800 52.037 0.026 0.000 0.861 65 A CB 0.717 19.723 19.000 0.011 0.000 1.272 65 A HN 0.754 nan 8.150 nan 0.000 0.490 66 E N -0.113 120.108 120.200 0.034 0.000 7.334 66 E HA -0.143 4.207 4.350 -0.000 0.000 0.208 66 E C 0.869 177.484 176.600 0.025 0.000 0.948 66 E CA 0.757 57.175 56.400 0.030 0.000 1.626 66 E CB -1.726 27.987 29.700 0.021 0.000 0.908 66 E HN 1.179 nan 8.360 nan 0.000 0.271 67 S N 1.846 117.562 115.700 0.027 0.000 2.374 67 S HA -0.261 4.209 4.470 -0.000 0.000 0.227 67 S C 1.330 175.933 174.600 0.005 0.000 1.037 67 S CA 1.647 59.855 58.200 0.013 0.000 1.024 67 S CB -0.010 63.199 63.200 0.016 0.000 0.861 67 S HN 0.429 nan 8.310 nan 0.000 0.456 68 N N 2.578 121.274 118.700 -0.006 0.000 2.244 68 N HA 0.148 4.888 4.740 -0.000 0.000 0.183 68 N C 1.854 177.373 175.510 0.015 0.000 1.016 68 N CA 1.367 54.402 53.050 -0.025 0.000 0.866 68 N CB -0.884 37.536 38.487 -0.112 0.000 0.980 68 N HN 0.662 nan 8.380 nan 0.000 0.430 69 A N 0.518 123.352 122.820 0.023 0.000 1.930 69 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 69 A C 2.231 179.921 177.584 0.177 0.000 1.176 69 A CA 0.545 52.634 52.037 0.086 0.000 0.632 69 A CB -0.457 18.564 19.000 0.035 0.000 0.819 69 A HN 0.175 nan 8.150 nan 0.000 0.445 70 I N -0.080 120.550 120.570 0.101 0.000 2.286 70 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 70 I C 2.281 178.461 176.117 0.105 0.000 1.115 70 I CA 0.962 62.319 61.300 0.096 0.000 1.392 70 I CB -0.244 37.765 38.000 0.016 0.000 1.065 70 I HN 0.294 nan 8.210 nan 0.000 0.418 71 L N -0.903 120.359 121.223 0.065 0.000 2.046 71 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 71 L C 2.471 179.393 176.870 0.088 0.000 1.077 71 L CA 1.636 56.494 54.840 0.030 0.000 0.747 71 L CB -0.744 41.319 42.059 0.006 0.000 0.896 71 L HN 0.436 nan 8.230 nan 0.000 0.432 72 W N 0.034 121.334 121.300 0.001 0.000 2.338 72 W HA -0.315 4.345 4.660 -0.000 0.000 0.304 72 W C 2.694 179.243 176.519 0.050 0.000 1.212 72 W CA 1.597 58.954 57.345 0.020 0.000 1.264 72 W CB -0.379 29.099 29.460 0.031 0.000 1.142 72 W HN 0.134 nan 8.180 nan 0.000 0.512 73 Y N 0.643 121.065 120.300 0.204 0.000 2.181 73 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 73 Y C 2.160 177.970 175.900 -0.150 0.000 1.146 73 Y CA 2.378 60.512 58.100 0.057 0.000 1.164 73 Y CB -0.771 37.780 38.460 0.152 0.000 0.982 73 Y HN -0.056 nan 8.280 nan 0.000 0.515 74 L N -0.609 120.515 121.223 -0.164 0.000 2.141 74 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 74 L C 2.541 179.233 176.870 -0.296 0.000 1.094 74 L CA 1.036 55.713 54.840 -0.272 0.000 0.763 74 L CB -0.719 41.211 42.059 -0.215 0.000 0.908 74 L HN 0.302 nan 8.230 nan 0.000 0.437 75 A N -0.693 121.941 122.820 -0.310 0.000 2.178 75 A HA 0.117 4.437 4.320 -0.000 0.000 0.211 75 A C 1.037 178.402 177.584 -0.365 0.000 1.157 75 A CA -0.092 51.775 52.037 -0.282 0.000 0.780 75 A CB -0.190 18.676 19.000 -0.223 0.000 0.828 75 A HN 0.080 nan 8.150 nan 0.000 0.476 76 V N 0.641 120.229 119.914 -0.544 0.000 2.557 76 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 76 V C 1.655 177.551 176.094 -0.331 0.000 1.026 76 V CA 1.378 63.344 62.300 -0.556 0.000 1.137 76 V CB 0.006 31.376 31.823 -0.756 0.000 0.917 76 V HN 1.098 nan 8.190 nan 0.000 0.484 77 G N 3.681 112.338 108.800 -0.239 0.000 2.155 77 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 77 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 77 G C 0.303 175.122 174.900 -0.135 0.000 0.983 77 G CA 0.618 45.621 45.100 -0.161 0.000 0.676 77 G HN 1.229 nan 8.290 nan 0.000 0.528 78 T N -3.334 111.131 114.554 -0.148 0.000 2.905 78 T HA 0.704 5.054 4.350 -0.000 0.000 0.283 78 T C 1.639 176.276 174.700 -0.104 0.000 1.031 78 T CA 0.774 62.802 62.100 -0.120 0.000 1.002 78 T CB 1.393 70.184 68.868 -0.129 0.000 1.200 78 T HN 1.080 nan 8.240 nan 0.000 0.560 79 S N -0.152 115.494 115.700 -0.090 0.000 2.507 79 S HA 0.021 4.491 4.470 -0.000 0.000 0.235 79 S C 1.589 176.135 174.600 -0.090 0.000 0.988 79 S CA 0.292 58.442 58.200 -0.083 0.000 0.944 79 S CB -0.897 62.257 63.200 -0.076 0.000 0.762 79 S HN 0.618 nan 8.310 nan 0.000 0.526 80 L N 0.872 122.036 121.223 -0.098 0.000 2.591 80 L HA 0.370 4.710 4.340 -0.000 0.000 0.228 80 L C 1.022 177.845 176.870 -0.078 0.000 1.133 80 L CA 0.056 54.842 54.840 -0.090 0.000 0.880 80 L CB -0.283 41.719 42.059 -0.094 0.000 1.033 80 L HN 0.381 nan 8.230 nan 0.000 0.450 81 A N 0.873 123.638 122.820 -0.092 0.000 2.271 81 A HA 0.631 4.951 4.320 -0.000 0.000 0.317 81 A C -2.253 175.304 177.584 -0.044 0.000 1.245 81 A CA -1.392 50.597 52.037 -0.080 0.000 0.857 81 A CB 0.280 19.192 19.000 -0.147 0.000 1.175 81 A HN -0.128 nan 8.150 nan 0.000 0.512 82 P HA 0.204 nan 4.420 nan 0.000 0.274 82 P C -0.284 177.023 177.300 0.012 0.000 1.260 82 P CA -0.127 62.979 63.100 0.009 0.000 0.793 82 P CB 0.853 32.579 31.700 0.044 0.000 1.048 83 D N -1.698 118.711 120.400 0.016 0.000 2.259 83 D HA -0.017 4.623 4.640 -0.000 0.000 0.216 83 D C 0.747 177.066 176.300 0.031 0.000 0.961 83 D CA 1.170 55.178 54.000 0.015 0.000 0.878 83 D CB -0.588 40.218 40.800 0.008 0.000 1.009 83 D HN 0.471 nan 8.370 nan 0.000 0.490 84 T N -0.999 113.579 114.554 0.040 0.000 2.904 84 T HA 0.309 4.659 4.350 -0.000 0.000 0.290 84 T C 0.576 175.315 174.700 0.066 0.000 1.018 84 T CA -0.812 61.317 62.100 0.048 0.000 1.075 84 T CB 2.133 71.029 68.868 0.046 0.000 0.986 84 T HN -0.092 nan 8.240 nan 0.000 0.523 88 R N 1.410 121.987 120.500 0.129 0.000 2.092 88 R HA 0.142 4.482 4.340 -0.000 0.000 0.231 88 R C 2.166 178.577 176.300 0.186 0.000 1.119 88 R CA 1.564 57.761 56.100 0.162 0.000 0.970 88 R CB -0.079 30.323 30.300 0.169 0.000 0.864 88 R HN 0.132 nan 8.270 nan 0.000 0.440 89 A N 0.904 123.817 122.820 0.155 0.000 1.930 89 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 89 A C 1.987 179.664 177.584 0.155 0.000 1.175 89 A CA 1.157 53.281 52.037 0.145 0.000 0.627 89 A CB -0.346 18.716 19.000 0.104 0.000 0.815 89 A HN 0.318 nan 8.150 nan 0.000 0.443 90 E N -0.090 120.209 120.200 0.165 0.000 2.085 90 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 90 E C 2.218 179.007 176.600 0.315 0.000 0.994 90 E CA 1.011 57.539 56.400 0.214 0.000 0.801 90 E CB -0.206 29.637 29.700 0.238 0.000 0.743 90 E HN 0.561 nan 8.360 nan 0.000 0.453 91 A N 1.083 124.075 122.820 0.288 0.000 1.902 91 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 91 A C 2.216 179.960 177.584 0.265 0.000 1.181 91 A CA 1.066 53.283 52.037 0.300 0.000 0.623 91 A CB -0.690 18.445 19.000 0.225 0.000 0.818 91 A HN 0.277 nan 8.150 nan 0.000 0.443 92 L N -0.652 120.706 121.223 0.225 0.000 2.046 92 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 92 L C 2.949 179.960 176.870 0.234 0.000 1.077 92 L CA 1.872 56.827 54.840 0.192 0.000 0.747 92 L CB -0.458 41.744 42.059 0.239 0.000 0.896 92 L HN 0.658 nan 8.230 nan 0.000 0.432 93 Q N -0.228 119.692 119.800 0.199 0.000 2.112 93 Q HA -0.208 4.131 4.340 -0.000 0.000 0.206 93 Q C 0.731 176.707 176.000 -0.040 0.000 0.987 93 Q CA 1.387 57.232 55.803 0.070 0.000 0.858 93 Q CB -0.125 28.538 28.738 -0.124 0.000 0.905 93 Q HN 0.361 nan 8.270 nan 0.000 0.420 97 F N 2.480 122.454 119.950 0.041 0.000 2.063 97 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 97 F C 2.524 178.133 175.800 -0.318 0.000 1.109 97 F CA 2.635 60.483 58.000 -0.254 0.000 1.212 97 F CB -0.267 38.578 39.000 -0.259 0.000 0.973 97 F HN 0.081 nan 8.300 nan 0.000 0.480 98 E N 0.354 120.482 120.200 -0.120 0.000 2.085 98 E HA -0.321 4.029 4.350 -0.000 0.000 0.194 98 E C 2.136 178.592 176.600 -0.238 0.000 0.994 98 E CA 1.777 58.074 56.400 -0.172 0.000 0.801 98 E CB -0.414 29.300 29.700 0.023 0.000 0.743 98 E HN 0.643 nan 8.360 nan 0.000 0.453 99 Q N -0.152 119.562 119.800 -0.144 0.000 2.046 99 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 99 Q C 2.158 178.120 176.000 -0.062 0.000 0.975 99 Q CA 2.373 58.139 55.803 -0.061 0.000 0.836 99 Q CB -0.454 28.307 28.738 0.038 0.000 0.896 99 Q HN 0.653 nan 8.270 nan 0.000 0.428 100 H N -2.044 116.975 119.070 -0.084 0.000 2.448 100 H HA 0.367 4.923 4.556 -0.000 0.000 0.292 100 H C 1.470 176.689 175.328 -0.183 0.000 1.035 100 H CA 1.086 57.075 56.048 -0.098 0.000 1.349 100 H CB -0.142 29.590 29.762 -0.051 0.000 1.425 100 H HN 0.252 nan 8.280 nan 0.000 0.539 101 A N 0.507 122.867 122.820 -0.768 0.000 1.901 101 A HA 0.201 4.521 4.320 -0.000 0.000 0.210 101 A C 2.069 179.369 177.584 -0.473 0.000 1.208 101 A CA 0.776 52.377 52.037 -0.727 0.000 0.644 101 A CB -0.483 17.624 19.000 -1.490 0.000 0.863 101 A HN 0.325 nan 8.150 nan 0.000 0.454 102 L N -0.192 120.731 121.223 -0.500 0.000 2.185 102 L HA 0.072 4.412 4.340 -0.000 0.000 0.198 102 L C 2.440 179.142 176.870 -0.281 0.000 1.079 102 L CA 2.089 56.752 54.840 -0.296 0.000 0.780 102 L CB -0.467 41.468 42.059 -0.208 0.000 0.955 102 L HN 0.549 nan 8.230 nan 0.000 0.462 103 E N 0.114 120.139 120.200 -0.290 0.000 2.106 103 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 103 E C -0.935 175.388 176.600 -0.462 0.000 0.984 103 E CA 1.364 57.468 56.400 -0.492 0.000 0.806 103 E CB -2.004 27.507 29.700 -0.315 0.000 0.750 103 E HN 0.307 nan 8.360 nan 0.000 0.458 104 P HA 0.019 nan 4.420 nan 0.000 0.226 104 P C 0.140 177.240 177.300 -0.333 0.000 1.153 104 P CA 1.328 64.288 63.100 -0.233 0.000 0.777 104 P CB 0.073 31.715 31.700 -0.096 0.000 0.794 105 N N -1.068 117.466 118.700 -0.277 0.000 2.652 105 N HA 0.125 4.865 4.740 -0.000 0.000 0.226 105 N C 1.311 176.725 175.510 -0.161 0.000 1.023 105 N CA -0.052 52.896 53.050 -0.170 0.000 1.126 105 N CB -0.486 38.006 38.487 0.008 0.000 1.476 105 N HN -0.126 nan 8.380 nan 0.000 0.537 106 I N 1.119 121.615 120.570 -0.123 0.000 2.850 106 I HA -0.103 4.067 4.170 -0.000 0.000 0.266 106 I C 2.011 178.060 176.117 -0.113 0.000 1.257 106 I CA 0.874 62.143 61.300 -0.052 0.000 1.465 106 I CB -0.322 37.675 38.000 -0.005 0.000 1.091 106 I HN 0.302 nan 8.210 nan 0.000 0.467 107 G N -1.090 107.460 108.800 -0.416 0.000 2.490 107 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.211 107 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.211 107 G C 1.711 176.515 174.900 -0.160 0.000 1.159 107 G CA 0.442 45.217 45.100 -0.541 0.000 0.819 107 G HN 0.340 nan 8.290 nan 0.000 0.539 108 S N 1.208 116.662 115.700 -0.411 0.000 2.387 108 S HA 0.066 4.536 4.470 -0.000 0.000 0.226 108 S C 2.780 177.159 174.600 -0.369 0.000 1.026 108 S CA 1.025 58.864 58.200 -0.602 0.000 0.972 108 S CB -0.299 61.973 63.200 -1.548 0.000 0.814 108 S HN 0.547 nan 8.310 nan 0.000 0.477 109 A N 1.203 123.889 122.820 -0.224 0.000 1.859 109 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 109 A C 1.880 179.644 177.584 0.300 0.000 1.198 109 A CA 2.050 54.212 52.037 0.210 0.000 0.629 109 A CB -1.391 17.752 19.000 0.238 0.000 0.830 109 A HN 0.599 nan 8.150 nan 0.000 0.446 110 Y N -0.682 119.710 120.300 0.154 0.000 2.096 110 Y HA -0.338 4.212 4.550 -0.000 0.000 0.278 110 Y C 2.065 178.101 175.900 0.227 0.000 1.192 110 Y CA 2.461 60.669 58.100 0.181 0.000 1.143 110 Y CB -0.511 38.066 38.460 0.194 0.000 0.963 110 Y HN 0.385 nan 8.280 nan 0.000 0.505 111 F N -0.330 119.607 119.950 -0.021 0.000 2.063 111 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 111 F C 1.406 176.998 175.800 -0.347 0.000 1.109 111 F CA 2.029 59.874 58.000 -0.258 0.000 1.212 111 F CB -1.183 37.636 39.000 -0.300 0.000 0.973 111 F HN 0.193 nan 8.300 nan 0.000 0.480 112 W N 0.069 121.537 121.300 0.281 0.000 2.539 112 W HA 0.112 4.772 4.660 -0.000 0.000 0.299 112 W C 2.469 179.045 176.519 0.095 0.000 1.165 112 W CA 0.888 58.326 57.345 0.155 0.000 1.400 112 W CB -0.819 28.668 29.460 0.044 0.000 1.123 112 W HN -0.121 nan 8.180 nan 0.000 0.533 113 L N -0.951 120.461 121.223 0.314 0.000 2.109 113 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 113 L C 1.129 178.042 176.870 0.072 0.000 1.086 113 L CA 0.661 55.613 54.840 0.185 0.000 0.760 113 L CB -0.801 41.370 42.059 0.187 0.000 0.910 113 L HN -0.034 nan 8.230 nan 0.000 0.437 114 c N 1.186 119.760 118.600 -0.042 0.000 2.352 114 c HA 0.589 5.159 4.570 -0.000 0.000 0.321 114 c C 0.328 174.198 174.090 -0.366 0.000 1.407 114 c CA -0.377 55.844 56.329 -0.180 0.000 1.783 114 c CB -1.480 40.927 42.510 -0.172 0.000 2.698 114 c HN 0.283 nan 8.230 nan 0.000 0.555 128 E N 0.788 120.770 120.200 -0.363 0.000 2.072 128 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 128 E C 1.871 178.379 176.600 -0.153 0.000 0.982 128 E CA 2.648 58.936 56.400 -0.187 0.000 0.803 128 E CB -1.419 28.185 29.700 -0.159 0.000 0.755 128 E HN 1.495 nan 8.360 nan 0.000 0.453 129 D N -0.308 119.936 120.400 -0.260 0.000 2.117 129 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 129 D C 1.875 178.167 176.300 -0.014 0.000 0.987 129 D CA 1.333 55.235 54.000 -0.163 0.000 0.829 129 D CB -0.836 39.829 40.800 -0.225 0.000 0.961 129 D HN 0.581 nan 8.370 nan 0.000 0.460 130 W N 0.294 121.586 121.300 -0.015 0.000 2.338 130 W HA 0.025 4.685 4.660 -0.000 0.000 0.304 130 W C 2.336 178.874 176.519 0.031 0.000 1.212 130 W CA 0.434 57.781 57.345 0.003 0.000 1.264 130 W CB -1.162 28.301 29.460 0.005 0.000 1.142 130 W HN 0.247 nan 8.180 nan 0.000 0.512 131 L N -0.249 121.128 121.223 0.256 0.000 2.179 131 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 131 L C 2.299 179.280 176.870 0.186 0.000 1.096 131 L CA 1.208 56.174 54.840 0.210 0.000 0.779 131 L CB -0.785 41.375 42.059 0.169 0.000 0.922 131 L HN -0.099 nan 8.230 nan 0.000 0.443 132 E N 0.091 120.365 120.200 0.123 0.000 2.017 132 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 132 E C 2.346 179.038 176.600 0.154 0.000 0.997 132 E CA 1.239 57.698 56.400 0.098 0.000 0.804 132 E CB -0.015 29.704 29.700 0.032 0.000 0.757 132 E HN 0.350 nan 8.360 nan 0.000 0.448 133 R N -0.056 120.529 120.500 0.140 0.000 2.120 133 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 133 R C 2.428 178.807 176.300 0.130 0.000 1.123 133 R CA 0.950 57.130 56.100 0.133 0.000 0.975 133 R CB -0.412 29.958 30.300 0.116 0.000 0.866 133 R HN 0.205 nan 8.270 nan 0.000 0.446 134 G N 0.733 109.621 108.800 0.147 0.000 2.421 134 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.216 134 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.216 134 G C 1.254 176.230 174.900 0.127 0.000 1.171 134 G CA 0.642 45.809 45.100 0.111 0.000 0.775 134 G HN 0.334 nan 8.290 nan 0.000 0.543 135 Y N 2.094 122.446 120.300 0.087 0.000 2.145 135 Y HA -0.008 4.542 4.550 -0.000 0.000 0.286 135 Y C 2.893 178.874 175.900 0.135 0.000 1.145 135 Y CA 1.415 59.603 58.100 0.146 0.000 1.148 135 Y CB -0.514 38.081 38.460 0.225 0.000 0.981 135 Y HN 0.244 nan 8.280 nan 0.000 0.507 136 A N 0.484 123.567 122.820 0.437 0.000 1.933 136 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 136 A C 2.424 180.143 177.584 0.226 0.000 1.175 136 A CA 1.876 54.119 52.037 0.344 0.000 0.628 136 A CB -1.457 17.702 19.000 0.266 0.000 0.814 136 A HN 0.627 nan 8.150 nan 0.000 0.444 137 A N -0.123 122.793 122.820 0.160 0.000 1.855 137 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 137 A C 2.140 179.824 177.584 0.167 0.000 1.191 137 A CA 1.440 53.600 52.037 0.204 0.000 0.613 137 A CB -0.713 18.282 19.000 -0.008 0.000 0.829 137 A HN 0.453 nan 8.150 nan 0.000 0.442 138 L N -0.626 120.540 121.223 -0.095 0.000 2.081 138 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 138 L C 2.923 179.589 176.870 -0.342 0.000 1.080 138 L CA 1.427 56.017 54.840 -0.417 0.000 0.754 138 L CB -0.485 40.948 42.059 -1.043 0.000 0.893 138 L HN 0.432 nan 8.230 nan 0.000 0.433 139 Q N -0.345 119.391 119.800 -0.105 0.000 2.124 139 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 139 Q C 1.120 177.215 176.000 0.159 0.000 0.977 139 Q CA 0.817 56.719 55.803 0.166 0.000 0.850 139 Q CB -0.230 28.652 28.738 0.240 0.000 0.901 139 Q HN 0.298 nan 8.270 nan 0.000 0.429 143 N N 0.048 118.798 118.700 0.084 0.000 2.104 143 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 143 N C 1.724 177.256 175.510 0.036 0.000 1.024 143 N CA 1.898 54.989 53.050 0.068 0.000 0.853 143 N CB -0.215 38.334 38.487 0.104 0.000 1.008 143 N HN 0.376 nan 8.380 nan 0.000 0.424 144 H N -0.215 118.825 119.070 -0.051 0.000 2.389 144 H HA -0.007 4.549 4.556 -0.000 0.000 0.299 144 H C 1.656 176.803 175.328 -0.301 0.000 1.081 144 H CA 1.113 57.078 56.048 -0.138 0.000 1.345 144 H CB 0.052 29.729 29.762 -0.141 0.000 1.393 144 H HN 0.246 nan 8.280 nan 0.000 0.520 145 L N 0.446 121.445 121.223 -0.372 0.000 2.418 145 L HA -0.048 4.292 4.340 -0.000 0.000 0.218 145 L C 2.475 179.168 176.870 -0.295 0.000 1.125 145 L CA 0.219 54.772 54.840 -0.478 0.000 0.835 145 L CB -0.016 41.771 42.059 -0.453 0.000 0.953 145 L HN 0.126 nan 8.230 nan 0.000 0.454 146 K N -0.109 120.175 120.400 -0.192 0.000 2.160 146 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 146 K C 1.656 178.166 176.600 -0.150 0.000 1.047 146 K CA 1.871 58.082 56.287 -0.127 0.000 0.930 146 K CB -0.227 32.230 32.500 -0.072 0.000 0.720 146 K HN 0.385 nan 8.250 nan 0.000 0.450 147 T N -0.537 113.891 114.554 -0.210 0.000 3.014 147 T HA 0.109 4.459 4.350 -0.000 0.000 0.250 147 T C 0.482 175.037 174.700 -0.242 0.000 1.060 147 T CA -0.173 61.811 62.100 -0.194 0.000 1.040 147 T CB 0.211 68.969 68.868 -0.183 0.000 0.971 147 T HN 0.041 nan 8.240 nan 0.000 0.497 148 N N 1.229 119.714 118.700 -0.358 0.000 2.249 148 N HA 0.280 5.020 4.740 -0.000 0.000 0.296 148 N C -0.585 174.702 175.510 -0.371 0.000 1.051 148 N CA -0.403 52.422 53.050 -0.376 0.000 0.815 148 N CB 2.504 40.612 38.487 -0.633 0.000 1.487 148 N HN -0.135 nan 8.380 nan 0.000 0.475 149 D N 0.362 120.593 120.400 -0.282 0.000 2.149 149 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 149 D C -0.258 175.653 176.300 -0.647 0.000 0.972 149 D CA 1.760 55.498 54.000 -0.437 0.000 0.835 149 D CB 0.212 40.759 40.800 -0.423 0.000 0.966 149 D HN 0.477 nan 8.370 nan 0.000 0.476 150 Y N -1.803 118.421 120.300 -0.125 0.000 2.545 150 Y HA 0.246 4.796 4.550 -0.000 0.000 0.348 150 Y C 0.605 176.363 175.900 -0.237 0.000 1.002 150 Y CA -1.101 56.963 58.100 -0.060 0.000 1.039 150 Y CB 0.974 39.478 38.460 0.073 0.000 1.271 150 Y HN -0.309 nan 8.280 nan 0.000 0.467 151 F N 0.952 120.899 119.950 -0.005 0.000 2.161 151 F HA -0.016 4.511 4.527 -0.000 0.000 0.300 151 F C 1.217 176.954 175.800 -0.105 0.000 1.089 151 F CA 1.540 59.328 58.000 -0.354 0.000 1.282 151 F CB -0.064 38.429 39.000 -0.845 0.000 1.010 151 F HN 0.459 nan 8.300 nan 0.000 0.485 152 A N -1.796 121.159 122.820 0.226 0.000 2.475 152 A HA 0.706 5.026 4.320 -0.000 0.000 0.301 152 A C 0.721 178.409 177.584 0.174 0.000 1.059 152 A CA -0.316 51.865 52.037 0.240 0.000 0.710 152 A CB 1.189 20.355 19.000 0.277 0.000 1.288 152 A HN 0.797 nan 8.150 nan 0.000 0.408 153 A N 0.453 123.363 122.820 0.150 0.000 3.153 153 A HA 0.213 4.532 4.320 -0.000 0.000 0.265 153 A C 2.166 179.797 177.584 0.078 0.000 1.212 153 A CA 1.962 54.057 52.037 0.097 0.000 1.018 153 A CB -1.942 17.098 19.000 0.068 0.000 1.130 153 A HN 3.138 nan 8.150 nan 0.000 0.873 154 G N -1.661 107.207 108.800 0.112 0.000 2.295 154 G HA2 0.063 4.023 3.960 -0.000 0.000 0.287 154 G HA3 0.063 4.023 3.960 -0.000 0.000 0.287 154 G C -0.098 174.876 174.900 0.124 0.000 1.055 154 G CA 1.672 46.854 45.100 0.136 0.000 0.922 154 G HN 2.629 nan 8.290 nan 0.000 0.503 155 Q N -2.283 117.512 119.800 -0.007 0.000 2.829 155 Q HA 0.583 4.923 4.340 -0.000 0.000 0.296 155 Q C -0.972 174.580 176.000 -0.747 0.000 0.893 155 Q CA -1.300 54.209 55.803 -0.490 0.000 0.772 155 Q CB 0.757 29.343 28.738 -0.253 0.000 1.489 155 Q HN 0.852 nan 8.270 nan 0.000 0.420 156 L N 2.336 122.955 121.223 -1.006 0.000 2.410 156 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 156 L C -0.529 176.228 176.870 -0.188 0.000 1.144 156 L CA 1.178 55.683 54.840 -0.558 0.000 0.863 156 L CB 0.898 42.725 42.059 -0.387 0.000 1.140 156 L HN 0.872 nan 8.230 nan 0.000 0.463 157 T N 1.057 115.603 114.554 -0.013 0.000 2.831 157 T HA 0.440 4.790 4.350 -0.000 0.000 0.287 157 T C 1.072 175.809 174.700 0.062 0.000 1.070 157 T CA -0.203 61.911 62.100 0.023 0.000 1.010 157 T CB 0.661 69.573 68.868 0.072 0.000 1.264 157 T HN 0.444 nan 8.240 nan 0.000 0.532 158 I N 0.267 120.863 120.570 0.044 0.000 2.756 158 I HA 0.171 4.341 4.170 -0.000 0.000 0.262 158 I C 2.703 178.880 176.117 0.100 0.000 1.225 158 I CA 1.160 62.486 61.300 0.043 0.000 1.472 158 I CB -1.580 36.429 38.000 0.014 0.000 1.094 158 I HN 0.749 nan 8.210 nan 0.000 0.454 159 A N 1.317 124.226 122.820 0.147 0.000 1.883 159 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 159 A C 2.066 179.789 177.584 0.231 0.000 1.186 159 A CA 2.249 54.399 52.037 0.189 0.000 0.624 159 A CB -0.821 18.325 19.000 0.243 0.000 0.822 159 A HN 0.499 nan 8.150 nan 0.000 0.444 160 D N -0.174 120.428 120.400 0.337 0.000 2.117 160 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 160 D C 1.930 178.492 176.300 0.437 0.000 0.982 160 D CA 1.332 55.682 54.000 0.583 0.000 0.828 160 D CB -0.300 40.899 40.800 0.665 0.000 0.967 160 D HN 0.530 nan 8.370 nan 0.000 0.464 161 I N 1.785 122.481 120.570 0.209 0.000 2.163 161 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 161 I C 2.672 178.856 176.117 0.112 0.000 1.085 161 I CA 1.118 62.474 61.300 0.092 0.000 1.347 161 I CB -0.272 37.703 38.000 -0.043 0.000 1.044 161 I HN -0.091 nan 8.210 nan 0.000 0.408 162 A N 0.771 123.655 122.820 0.107 0.000 1.908 162 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 162 A C 2.299 179.976 177.584 0.155 0.000 1.181 162 A CA 1.643 53.734 52.037 0.091 0.000 0.627 162 A CB -0.881 18.159 19.000 0.067 0.000 0.818 162 A HN 0.407 nan 8.150 nan 0.000 0.445 163 L N -2.653 118.704 121.223 0.223 0.000 2.109 163 L HA -0.114 4.225 4.340 -0.000 0.000 0.207 163 L C 2.493 179.656 176.870 0.488 0.000 1.086 163 L CA 1.250 56.258 54.840 0.280 0.000 0.760 163 L CB -0.558 41.531 42.059 0.049 0.000 0.910 163 L HN 0.548 nan 8.230 nan 0.000 0.437 164 Y N 1.109 121.647 120.300 0.397 0.000 2.114 164 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 164 Y C 2.387 178.366 175.900 0.131 0.000 1.165 164 Y CA 1.638 59.840 58.100 0.170 0.000 1.148 164 Y CB -0.703 37.729 38.460 -0.046 0.000 0.972 164 Y HN 0.137 nan 8.280 nan 0.000 0.504 165 G N -0.837 108.059 108.800 0.160 0.000 2.649 165 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.220 165 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.220 165 G C 1.315 176.137 174.900 -0.130 0.000 1.189 165 G CA 1.869 46.972 45.100 0.005 0.000 0.777 165 G HN 0.523 nan 8.290 nan 0.000 0.602 166 Y N 0.505 120.831 120.300 0.043 0.000 2.479 166 Y HA 0.123 4.673 4.550 -0.000 0.000 0.283 166 Y C 3.289 179.181 175.900 -0.014 0.000 1.109 166 Y CA 1.186 59.283 58.100 -0.005 0.000 1.239 166 Y CB -0.251 38.194 38.460 -0.024 0.000 1.108 166 Y HN 0.156 nan 8.280 nan 0.000 0.548 167 T N -1.016 113.625 114.554 0.146 0.000 2.803 167 T HA -0.281 4.069 4.350 -0.000 0.000 0.269 167 T C 1.604 176.302 174.700 -0.004 0.000 1.052 167 T CA 2.050 64.211 62.100 0.101 0.000 1.136 167 T CB -0.551 68.464 68.868 0.246 0.000 0.864 167 T HN 0.662 nan 8.240 nan 0.000 0.467 168 H N 1.332 120.207 119.070 -0.325 0.000 2.423 168 H HA 0.021 4.577 4.556 -0.000 0.000 0.297 168 H C 2.187 177.413 175.328 -0.170 0.000 1.075 168 H CA 1.323 57.145 56.048 -0.377 0.000 1.342 168 H CB -0.306 28.990 29.762 -0.777 0.000 1.395 168 H HN 0.271 nan 8.280 nan 0.000 0.530 169 V N -0.813 118.945 119.914 -0.259 0.000 2.427 169 V HA 0.016 4.136 4.120 -0.000 0.000 0.248 169 V C 2.300 178.315 176.094 -0.131 0.000 1.051 169 V CA 1.377 63.467 62.300 -0.350 0.000 1.048 169 V CB -1.299 30.260 31.823 -0.439 0.000 0.666 169 V HN 0.551 nan 8.190 nan 0.000 0.456 170 A N -0.387 122.415 122.820 -0.030 0.000 2.250 170 A HA 0.043 4.363 4.320 -0.000 0.000 0.208 170 A C 1.527 179.120 177.584 0.015 0.000 1.254 170 A CA 1.152 53.214 52.037 0.043 0.000 0.858 170 A CB -0.756 18.289 19.000 0.076 0.000 0.820 170 A HN 0.622 nan 8.150 nan 0.000 0.484 171 D N -1.326 119.036 120.400 -0.064 0.000 2.431 171 D HA 0.032 4.672 4.640 -0.000 0.000 0.235 171 D C 2.008 178.282 176.300 -0.043 0.000 0.980 171 D CA 0.714 54.688 54.000 -0.044 0.000 0.912 171 D CB 0.145 40.900 40.800 -0.074 0.000 1.056 171 D HN 0.241 nan 8.370 nan 0.000 0.494 172 Q N -0.008 119.731 119.800 -0.102 0.000 2.046 172 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 172 Q C 1.866 177.884 176.000 0.031 0.000 0.975 172 Q CA 0.624 56.401 55.803 -0.043 0.000 0.836 172 Q CB -0.964 27.730 28.738 -0.073 0.000 0.896 172 Q HN 0.222 nan 8.270 nan 0.000 0.428 173 c N 0.748 119.391 118.600 0.071 0.000 2.403 173 c HA -0.115 4.455 4.570 -0.000 0.000 0.318 173 c C 1.376 175.519 174.090 0.089 0.000 1.525 173 c CA 0.793 57.192 56.329 0.116 0.000 1.696 173 c CB -2.477 40.136 42.510 0.172 0.000 1.516 173 c HN 0.726 nan 8.230 nan 0.000 0.611 174 D N -3.366 117.072 120.400 0.063 0.000 4.542 174 D HA -0.283 4.357 4.640 -0.000 0.000 0.206 174 D C 1.161 177.506 176.300 0.075 0.000 0.668 174 D CA 2.143 56.179 54.000 0.062 0.000 1.597 174 D CB -2.072 38.767 40.800 0.064 0.000 0.989 174 D HN 2.059 nan 8.370 nan 0.000 0.426 175 F N -0.106 119.901 119.950 0.094 0.000 1.974 175 F HA 0.338 4.865 4.527 -0.000 0.000 0.209 175 F C 0.998 176.872 175.800 0.124 0.000 1.016 175 F CA 1.415 59.485 58.000 0.117 0.000 0.785 175 F CB -2.242 36.835 39.000 0.128 0.000 1.096 175 F HN 2.190 nan 8.300 nan 0.000 0.748 176 D N 3.657 124.134 120.400 0.129 0.000 2.389 176 D HA 0.441 5.081 4.640 -0.000 0.000 0.278 176 D C 0.957 177.354 176.300 0.162 0.000 1.398 176 D CA 0.282 54.354 54.000 0.120 0.000 1.090 176 D CB 0.744 41.603 40.800 0.099 0.000 1.108 176 D HN 1.002 nan 8.370 nan 0.000 0.532 177 L N 1.787 123.102 121.223 0.154 0.000 2.591 177 L HA 0.005 4.345 4.340 -0.000 0.000 0.228 177 L C 2.811 179.778 176.870 0.161 0.000 1.133 177 L CA 1.335 56.304 54.840 0.214 0.000 0.880 177 L CB -0.923 41.246 42.059 0.182 0.000 1.033 177 L HN 0.671 nan 8.230 nan 0.000 0.450 178 S N -0.912 114.841 115.700 0.089 0.000 2.425 178 S HA -0.404 4.066 4.470 -0.000 0.000 0.256 178 S C 2.019 176.607 174.600 -0.019 0.000 1.101 178 S CA 2.348 60.569 58.200 0.035 0.000 1.188 178 S CB -1.297 61.916 63.200 0.022 0.000 1.085 178 S HN 0.534 nan 8.310 nan 0.000 0.439 179 T N -0.189 114.302 114.554 -0.104 0.000 3.051 179 T HA 0.048 4.398 4.350 -0.000 0.000 0.269 179 T C 0.028 174.407 174.700 -0.535 0.000 1.127 179 T CA 0.433 62.331 62.100 -0.337 0.000 1.107 179 T CB -0.681 67.913 68.868 -0.457 0.000 0.898 179 T HN 0.373 nan 8.240 nan 0.000 0.517 180 F N 1.860 121.803 119.950 -0.010 0.000 2.532 180 F HA 0.413 4.940 4.527 -0.000 0.000 0.313 180 F C -1.662 174.146 175.800 0.012 0.000 1.301 180 F CA -2.692 55.298 58.000 -0.016 0.000 1.154 180 F CB 1.580 40.566 39.000 -0.024 0.000 1.335 180 F HN 0.041 nan 8.300 nan 0.000 0.542 181 P HA -0.168 nan 4.420 nan 0.000 0.218 181 P C 1.430 178.780 177.300 0.084 0.000 1.149 181 P CA 1.346 64.496 63.100 0.083 0.000 0.817 181 P CB 0.401 32.120 31.700 0.033 0.000 0.785 182 A N -0.204 122.664 122.820 0.080 0.000 1.970 182 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 182 A C 2.423 180.063 177.584 0.095 0.000 1.170 182 A CA 1.046 53.110 52.037 0.044 0.000 0.645 182 A CB -1.451 17.542 19.000 -0.012 0.000 0.816 182 A HN 0.011 nan 8.150 nan 0.000 0.447 183 V N 1.145 121.149 119.914 0.150 0.000 2.223 183 V HA -0.301 3.819 4.120 -0.000 0.000 0.244 183 V C 2.301 178.599 176.094 0.340 0.000 1.045 183 V CA 2.240 64.693 62.300 0.255 0.000 1.000 183 V CB -1.009 30.932 31.823 0.197 0.000 0.635 183 V HN 0.549 nan 8.190 nan 0.000 0.445 184 N N 0.507 119.345 118.700 0.230 0.000 2.144 184 N HA -0.242 4.498 4.740 -0.000 0.000 0.195 184 N C 1.718 177.306 175.510 0.130 0.000 1.006 184 N CA 1.930 55.080 53.050 0.165 0.000 0.880 184 N CB -0.566 37.995 38.487 0.123 0.000 1.018 184 N HN 0.561 nan 8.380 nan 0.000 0.443 185 A N -0.837 122.057 122.820 0.123 0.000 2.014 185 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 185 A C 2.149 179.781 177.584 0.081 0.000 1.163 185 A CA 1.109 53.187 52.037 0.068 0.000 0.652 185 A CB -0.771 18.249 19.000 0.033 0.000 0.808 185 A HN 0.588 nan 8.150 nan 0.000 0.449 186 W N 0.263 121.532 121.300 -0.051 0.000 2.526 186 W HA 0.065 4.725 4.660 -0.000 0.000 0.294 186 W C 1.518 178.076 176.519 0.066 0.000 1.181 186 W CA 1.002 58.313 57.345 -0.057 0.000 1.373 186 W CB -0.307 29.107 29.460 -0.078 0.000 1.112 186 W HN 0.157 nan 8.180 nan 0.000 0.545 187 L N 1.059 122.259 121.223 -0.039 0.000 2.021 187 L HA -0.310 4.030 4.340 -0.000 0.000 0.215 187 L C 2.667 179.467 176.870 -0.117 0.000 1.074 187 L CA 2.023 56.774 54.840 -0.148 0.000 0.760 187 L CB -0.915 41.176 42.059 0.054 0.000 0.889 187 L HN -0.005 nan 8.230 nan 0.000 0.433 188 R N -0.479 119.968 120.500 -0.087 0.000 2.083 188 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 188 R C 2.441 178.618 176.300 -0.204 0.000 1.137 188 R CA 1.563 57.587 56.100 -0.127 0.000 0.951 188 R CB -0.319 29.942 30.300 -0.066 0.000 0.851 188 R HN 0.184 nan 8.270 nan 0.000 0.434 189 R N -0.213 120.177 120.500 -0.184 0.000 2.096 189 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 189 R C 1.943 178.130 176.300 -0.188 0.000 1.127 189 R CA 1.427 57.429 56.100 -0.163 0.000 0.968 189 R CB -0.123 30.077 30.300 -0.167 0.000 0.861 189 R HN 0.094 nan 8.270 nan 0.000 0.440 190 V N 0.695 120.418 119.914 -0.319 0.000 2.358 190 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 190 V C 1.800 177.537 176.094 -0.595 0.000 1.047 190 V CA 1.852 63.935 62.300 -0.363 0.000 1.035 190 V CB -0.374 31.146 31.823 -0.506 0.000 0.658 190 V HN 0.378 nan 8.190 nan 0.000 0.452 191 E N -0.304 119.385 120.200 -0.851 0.000 2.209 191 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 191 E C 2.127 178.211 176.600 -0.861 0.000 0.993 191 E CA 0.972 56.512 56.400 -1.433 0.000 0.819 191 E CB -0.044 29.150 29.700 -0.843 0.000 0.745 191 E HN 0.519 nan 8.360 nan 0.000 0.477 192 Q N -0.105 119.432 119.800 -0.438 0.000 2.425 192 Q HA 0.043 4.383 4.340 -0.000 0.000 0.204 192 Q C 0.189 176.103 176.000 -0.144 0.000 0.933 192 Q CA 0.373 56.035 55.803 -0.236 0.000 0.939 192 Q CB 0.325 28.975 28.738 -0.148 0.000 1.044 192 Q HN 0.169 nan 8.270 nan 0.000 0.513 193 T N 3.670 118.142 114.554 -0.136 0.000 2.934 193 T HA 0.102 4.452 4.350 -0.000 0.000 0.306 193 T C -2.312 172.377 174.700 -0.018 0.000 1.042 193 T CA -0.838 61.233 62.100 -0.049 0.000 1.145 193 T CB 0.319 69.176 68.868 -0.019 0.000 0.982 193 T HN 0.045 nan 8.240 nan 0.000 0.544 194 P HA 0.197 nan 4.420 nan 0.000 0.266 194 P C 1.147 178.432 177.300 -0.025 0.000 1.195 194 P CA 0.636 63.723 63.100 -0.022 0.000 0.768 194 P CB 0.187 31.868 31.700 -0.030 0.000 0.838 195 G N 1.714 110.493 108.800 -0.035 0.000 2.179 195 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 195 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 195 G C 0.135 174.950 174.900 -0.142 0.000 0.977 195 G CA -0.226 44.820 45.100 -0.090 0.000 0.641 195 G HN 0.560 nan 8.290 nan 0.000 0.533 196 F N 2.383 122.199 119.950 -0.223 0.000 2.607 196 F HA 0.479 5.006 4.527 -0.000 0.000 0.374 196 F C 0.969 176.584 175.800 -0.307 0.000 1.104 196 F CA 0.372 58.214 58.000 -0.264 0.000 1.296 196 F CB 0.286 39.146 39.000 -0.234 0.000 1.085 196 F HN 0.393 nan 8.300 nan 0.000 0.584 197 I N 2.764 122.735 120.570 -0.998 0.000 2.892 197 I HA 0.621 4.791 4.170 -0.000 0.000 0.306 197 I C -0.203 175.500 176.117 -0.691 0.000 1.078 197 I CA -0.741 60.089 61.300 -0.783 0.000 1.032 197 I CB 2.008 39.364 38.000 -1.072 0.000 1.229 197 I HN 0.622 nan 8.210 nan 0.000 0.435 201 W N 3.206 124.491 121.300 -0.024 0.000 2.223 201 W HA 0.405 5.065 4.660 -0.000 0.000 0.334 201 W C 0.064 176.584 176.519 0.001 0.000 1.334 201 W CA 1.094 58.437 57.345 -0.004 0.000 1.246 201 W CB 0.828 30.288 29.460 0.001 0.000 1.184 201 W HN 0.037 nan 8.180 nan 0.000 0.563 202 T N 4.094 118.142 114.554 -0.843 0.000 2.883 202 T HA 0.734 5.084 4.350 -0.000 0.000 0.296 202 T C -2.601 171.150 174.700 -1.580 0.000 1.117 202 T CA -1.694 59.812 62.100 -0.989 0.000 1.006 202 T CB 1.665 70.287 68.868 -0.410 0.000 1.191 202 T HN 0.331 nan 8.240 nan 0.000 0.508 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 62.720 63.100 -0.633 0.000 0.800 203 P CB 0.000 31.520 31.700 -0.300 0.000 0.726