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 2v4o_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMRILLSNDD GVHAPGIQTL AKALREFADV QVVAPDRNRS GASNSLTLES DATA SEQUENCE SLRTFTFDNG DIAVQMGTPT DCVYLGVNAL MRPRPDIVVS GINAGPNLGD DATA SEQUENCE DVIYSGTVAA AMEGRHLGFP ALAVSLNGYQ HYDTAAAVTC ALLRGLSREP DATA SEQUENCE LRTGRILNVN VPDLPLAQVK GIRVTRCGSR HPADKVIPQE DPRGNTLYWI DATA SEQUENCE GPPGDKYDAG PDTDFAAVDE GYVSVTPLHV DLTAHSAHDV VSDWLDSVGV DATA SEQUENCE GTQW 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 0.000 174.617 174.600 0.028 0.000 1.055 0 S CA 0.000 58.223 58.200 0.038 0.000 1.107 0 S CB 0.000 63.227 63.200 0.045 0.000 0.593 1 M N 2.802 122.411 119.600 0.015 0.000 2.238 1 M HA 0.297 4.777 4.480 -0.000 0.000 0.350 1 M C -0.341 175.932 176.300 -0.045 0.000 1.321 1 M CA 0.339 55.618 55.300 -0.034 0.000 1.097 1 M CB 0.422 32.969 32.600 -0.088 0.000 1.713 1 M HN 0.204 nan 8.290 nan 0.000 0.455 2 R N 4.161 124.648 120.500 -0.022 0.000 2.229 2 R HA 0.481 4.821 4.340 -0.000 0.000 0.332 2 R C -1.225 175.057 176.300 -0.029 0.000 0.989 2 R CA -0.437 55.650 56.100 -0.023 0.000 0.842 2 R CB 0.835 31.138 30.300 0.005 0.000 1.119 2 R HN 0.507 nan 8.270 nan 0.000 0.456 3 I N 4.205 124.744 120.570 -0.053 0.000 2.378 3 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 3 I C 0.287 176.386 176.117 -0.029 0.000 0.992 3 I CA -0.950 60.321 61.300 -0.048 0.000 1.154 3 I CB 1.485 39.436 38.000 -0.082 0.000 1.315 3 I HN 0.589 nan 8.210 nan 0.000 0.448 4 L N 5.819 127.036 121.223 -0.009 0.000 2.278 4 L HA 0.524 4.864 4.340 -0.000 0.000 0.287 4 L C -0.633 176.236 176.870 -0.002 0.000 1.072 4 L CA -0.463 54.376 54.840 -0.001 0.000 0.819 4 L CB 1.012 43.078 42.059 0.011 0.000 1.176 4 L HN 0.647 nan 8.230 nan 0.000 0.435 5 L N 5.090 126.309 121.223 -0.006 0.000 2.322 5 L HA 0.625 4.965 4.340 -0.000 0.000 0.281 5 L C -0.539 176.334 176.870 0.005 0.000 1.014 5 L CA 0.477 55.314 54.840 -0.006 0.000 0.815 5 L CB 1.846 43.891 42.059 -0.023 0.000 1.247 5 L HN 0.596 nan 8.230 nan 0.000 0.421 6 S N 3.353 119.060 115.700 0.012 0.000 2.656 6 S HA 0.860 5.330 4.470 -0.000 0.000 0.273 6 S C -1.410 173.205 174.600 0.025 0.000 1.168 6 S CA -0.502 57.711 58.200 0.021 0.000 0.817 6 S CB 1.354 64.572 63.200 0.031 0.000 1.146 6 S HN 1.047 nan 8.310 nan 0.000 0.475 7 N N 0.283 119.001 118.700 0.030 0.000 3.378 7 N HA 0.303 5.043 4.740 -0.000 0.000 0.294 7 N C -1.176 174.362 175.510 0.046 0.000 1.544 7 N CA -0.216 52.858 53.050 0.039 0.000 0.872 7 N CB 0.097 38.604 38.487 0.033 0.000 1.670 7 N HN 0.553 nan 8.380 nan 0.000 0.551 8 D N -2.358 118.076 120.400 0.056 0.000 2.433 8 D HA 0.188 4.828 4.640 -0.000 0.000 0.211 8 D C -0.150 176.186 176.300 0.061 0.000 1.114 8 D CA 0.266 54.302 54.000 0.060 0.000 0.837 8 D CB 0.107 40.948 40.800 0.068 0.000 0.984 8 D HN 0.418 nan 8.370 nan 0.000 0.505 9 D N 0.524 120.960 120.400 0.060 0.000 2.271 9 D HA 0.274 4.914 4.640 -0.000 0.000 0.206 9 D C 1.202 177.529 176.300 0.044 0.000 0.967 9 D CA 1.352 55.389 54.000 0.062 0.000 0.867 9 D CB 0.806 41.651 40.800 0.074 0.000 0.960 9 D HN 0.409 nan 8.370 nan 0.000 0.509 10 G N 0.008 108.824 108.800 0.027 0.000 2.392 10 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.677 10 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.677 10 G C 0.394 175.272 174.900 -0.038 0.000 1.334 10 G CA -0.289 44.818 45.100 0.011 0.000 0.961 10 G HN 0.017 nan 8.290 nan 0.000 0.616 11 V N -0.163 119.692 119.914 -0.099 0.000 2.568 11 V HA -0.123 3.997 4.120 -0.000 0.000 0.253 11 V C 1.939 177.821 176.094 -0.354 0.000 1.072 11 V CA 3.103 65.263 62.300 -0.232 0.000 1.084 11 V CB -0.664 30.994 31.823 -0.275 0.000 0.676 11 V HN 0.744 nan 8.190 nan 0.000 0.469 12 H N -0.698 118.320 119.070 -0.088 0.000 2.652 12 H HA 0.566 5.122 4.556 -0.000 0.000 0.274 12 H C 0.974 176.242 175.328 -0.100 0.000 1.021 12 H CA 0.110 56.082 56.048 -0.127 0.000 1.187 12 H CB 0.199 29.880 29.762 -0.137 0.000 1.505 12 H HN 0.531 nan 8.280 nan 0.000 0.530 13 A N 1.686 124.510 122.820 0.007 0.000 2.483 13 A HA 0.069 4.389 4.320 -0.000 0.000 0.238 13 A C -1.254 176.257 177.584 -0.122 0.000 1.070 13 A CA -1.022 50.996 52.037 -0.033 0.000 0.770 13 A CB 0.291 19.284 19.000 -0.013 0.000 1.008 13 A HN 0.118 nan 8.150 nan 0.000 0.497 14 P HA -0.084 nan 4.420 nan 0.000 0.218 14 P C 1.655 178.584 177.300 -0.618 0.000 1.149 14 P CA 1.688 64.563 63.100 -0.375 0.000 0.817 14 P CB 0.063 31.511 31.700 -0.420 0.000 0.785 15 G N -0.066 108.339 108.800 -0.659 0.000 2.459 15 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 15 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 15 G C 1.755 176.549 174.900 -0.177 0.000 1.183 15 G CA 0.872 45.703 45.100 -0.447 0.000 0.776 15 G HN 0.272 nan 8.290 nan 0.000 0.552 16 I N 0.116 120.617 120.570 -0.115 0.000 2.252 16 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 16 I C 2.917 178.986 176.117 -0.080 0.000 1.102 16 I CA 1.866 63.126 61.300 -0.066 0.000 1.385 16 I CB -0.518 37.454 38.000 -0.046 0.000 1.064 16 I HN 0.300 nan 8.210 nan 0.000 0.414 17 Q N 0.180 119.917 119.800 -0.105 0.000 2.124 17 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 17 Q C 2.293 178.244 176.000 -0.082 0.000 0.977 17 Q CA 2.367 58.118 55.803 -0.087 0.000 0.850 17 Q CB -1.135 27.554 28.738 -0.082 0.000 0.901 17 Q HN 0.691 nan 8.270 nan 0.000 0.429 18 T N 1.853 116.338 114.554 -0.115 0.000 2.708 18 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 18 T C 1.890 176.576 174.700 -0.023 0.000 1.037 18 T CA 0.913 62.974 62.100 -0.065 0.000 1.146 18 T CB -0.330 68.500 68.868 -0.063 0.000 0.865 18 T HN 0.072 nan 8.240 nan 0.000 0.435 19 L N 1.621 122.830 121.223 -0.022 0.000 2.017 19 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 19 L C 2.697 179.550 176.870 -0.028 0.000 1.073 19 L CA 1.853 56.692 54.840 -0.001 0.000 0.745 19 L CB -1.351 40.713 42.059 0.009 0.000 0.894 19 L HN 0.256 nan 8.230 nan 0.000 0.432 20 A N -0.595 122.198 122.820 -0.044 0.000 1.881 20 A HA -0.361 3.959 4.320 -0.000 0.000 0.219 20 A C 2.466 180.013 177.584 -0.061 0.000 1.215 20 A CA 2.487 54.489 52.037 -0.058 0.000 0.648 20 A CB -0.826 18.142 19.000 -0.053 0.000 0.832 20 A HN 0.483 nan 8.150 nan 0.000 0.455 21 K N -0.856 119.518 120.400 -0.042 0.000 2.034 21 K HA -0.204 4.116 4.320 -0.000 0.000 0.214 21 K C 2.259 178.845 176.600 -0.024 0.000 1.051 21 K CA 1.554 57.823 56.287 -0.030 0.000 0.931 21 K CB -0.357 32.134 32.500 -0.015 0.000 0.715 21 K HN 0.459 nan 8.250 nan 0.000 0.446 22 A N 0.663 123.482 122.820 -0.002 0.000 1.930 22 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 22 A C 1.945 179.535 177.584 0.010 0.000 1.175 22 A CA 1.040 53.104 52.037 0.044 0.000 0.627 22 A CB -0.375 18.673 19.000 0.080 0.000 0.815 22 A HN 0.214 nan 8.150 nan 0.000 0.443 23 L N -0.188 120.965 121.223 -0.117 0.000 2.093 23 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 23 L C 2.443 178.961 176.870 -0.587 0.000 1.085 23 L CA 1.562 56.152 54.840 -0.418 0.000 0.755 23 L CB -0.902 40.987 42.059 -0.284 0.000 0.904 23 L HN 0.355 nan 8.230 nan 0.000 0.435 24 R N -0.617 119.713 120.500 -0.283 0.000 2.280 24 R HA -0.094 4.246 4.340 -0.000 0.000 0.207 24 R C 1.747 177.952 176.300 -0.159 0.000 1.043 24 R CA 0.292 56.260 56.100 -0.220 0.000 1.006 24 R CB -0.067 30.163 30.300 -0.117 0.000 0.885 24 R HN 0.449 nan 8.270 nan 0.000 0.467 25 E N -0.167 119.976 120.200 -0.096 0.000 2.401 25 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 25 E C 0.614 177.301 176.600 0.145 0.000 1.023 25 E CA 1.150 57.585 56.400 0.058 0.000 0.859 25 E CB 0.190 29.992 29.700 0.169 0.000 0.780 25 E HN 0.456 nan 8.360 nan 0.000 0.523 26 F N -3.826 116.115 119.950 -0.015 0.000 2.995 26 F HA 0.502 5.029 4.527 -0.000 0.000 0.382 26 F C -0.024 175.760 175.800 -0.026 0.000 1.019 26 F CA -0.623 57.366 58.000 -0.019 0.000 1.078 26 F CB 0.363 39.350 39.000 -0.022 0.000 1.192 26 F HN -0.134 nan 8.300 nan 0.000 0.553 27 A N 0.770 123.249 122.820 -0.569 0.000 2.374 27 A HA 0.620 4.940 4.320 -0.000 0.000 0.317 27 A C -1.201 176.246 177.584 -0.228 0.000 1.094 27 A CA -0.588 51.235 52.037 -0.357 0.000 0.765 27 A CB 0.603 19.301 19.000 -0.503 0.000 1.268 27 A HN 0.122 nan 8.150 nan 0.000 0.438 28 D N 0.321 120.645 120.400 -0.127 0.000 2.488 28 D HA 0.385 5.025 4.640 -0.000 0.000 0.238 28 D C -0.489 175.743 176.300 -0.112 0.000 1.138 28 D CA 1.054 54.998 54.000 -0.093 0.000 0.873 28 D CB 0.811 41.579 40.800 -0.053 0.000 1.183 28 D HN 0.185 nan 8.370 nan 0.000 0.458 29 V N 2.580 122.438 119.914 -0.094 0.000 2.610 29 V HA 0.212 4.332 4.120 -0.000 0.000 0.298 29 V C -0.601 175.461 176.094 -0.054 0.000 1.067 29 V CA -0.855 61.392 62.300 -0.088 0.000 0.894 29 V CB 1.825 33.581 31.823 -0.112 0.000 1.015 29 V HN 0.342 nan 8.190 nan 0.000 0.432 30 Q N 3.869 123.647 119.800 -0.037 0.000 2.348 30 Q HA 0.615 4.955 4.340 -0.000 0.000 0.265 30 Q C -1.093 174.901 176.000 -0.011 0.000 0.998 30 Q CA -0.296 55.495 55.803 -0.019 0.000 0.831 30 Q CB 1.906 30.637 28.738 -0.012 0.000 1.251 30 Q HN 0.570 nan 8.270 nan 0.000 0.456 31 V N 4.703 124.615 119.914 -0.003 0.000 2.530 31 V HA 0.468 4.588 4.120 -0.000 0.000 0.282 31 V C -0.408 175.700 176.094 0.023 0.000 1.048 31 V CA -0.462 61.841 62.300 0.005 0.000 0.997 31 V CB 1.363 33.186 31.823 0.000 0.000 0.987 31 V HN 0.628 nan 8.190 nan 0.000 0.477 32 V N 4.167 124.096 119.914 0.025 0.000 2.488 32 V HA 0.852 4.972 4.120 -0.000 0.000 0.293 32 V C 0.002 176.120 176.094 0.040 0.000 1.027 32 V CA -0.284 62.039 62.300 0.039 0.000 0.862 32 V CB 1.290 33.136 31.823 0.039 0.000 1.008 32 V HN 1.053 nan 8.190 nan 0.000 0.428 33 A N 6.294 129.142 122.820 0.047 0.000 2.556 33 A HA 1.058 5.378 4.320 -0.000 0.000 0.294 33 A C -3.172 174.442 177.584 0.050 0.000 1.091 33 A CA -1.960 50.100 52.037 0.038 0.000 0.704 33 A CB 2.203 21.210 19.000 0.012 0.000 1.300 33 A HN 0.553 nan 8.150 nan 0.000 0.406 34 P HA 0.090 nan 4.420 nan 0.000 0.268 34 P C -0.193 177.139 177.300 0.054 0.000 1.208 34 P CA 0.170 63.300 63.100 0.050 0.000 0.777 34 P CB 0.523 32.251 31.700 0.045 0.000 0.875 35 D N 0.093 120.533 120.400 0.067 0.000 2.363 35 D HA -0.022 4.618 4.640 -0.000 0.000 0.220 35 D C 0.752 177.094 176.300 0.069 0.000 0.994 35 D CA 0.937 54.988 54.000 0.084 0.000 0.890 35 D CB -0.131 40.721 40.800 0.087 0.000 0.906 35 D HN 0.420 nan 8.370 nan 0.000 0.530 36 R N -0.402 120.130 120.500 0.054 0.000 2.762 36 R HA 0.339 4.679 4.340 -0.000 0.000 0.271 36 R C -0.974 175.356 176.300 0.049 0.000 1.038 36 R CA -0.537 55.594 56.100 0.053 0.000 0.906 36 R CB -0.494 29.835 30.300 0.047 0.000 1.259 36 R HN 0.148 nan 8.270 nan 0.000 0.457 37 N N 1.499 120.230 118.700 0.051 0.000 2.438 37 N HA 0.064 4.804 4.740 -0.000 0.000 0.267 37 N C -0.717 174.826 175.510 0.055 0.000 1.222 37 N CA -0.079 53.004 53.050 0.055 0.000 0.930 37 N CB 0.494 39.016 38.487 0.058 0.000 1.083 37 N HN 0.360 nan 8.380 nan 0.000 0.476 38 R N 1.877 122.412 120.500 0.057 0.000 2.903 38 R HA 0.191 4.530 4.340 -0.000 0.000 0.363 38 R C -0.527 175.812 176.300 0.064 0.000 1.161 38 R CA -0.350 55.784 56.100 0.056 0.000 1.109 38 R CB 0.030 30.361 30.300 0.051 0.000 1.399 38 R HN 0.330 nan 8.270 nan 0.000 0.587 39 S N -0.569 115.173 115.700 0.071 0.000 2.565 39 S HA 0.421 4.891 4.470 -0.000 0.000 0.276 39 S C 1.135 175.779 174.600 0.074 0.000 1.326 39 S CA 0.775 59.023 58.200 0.079 0.000 1.045 39 S CB 1.233 64.485 63.200 0.087 0.000 0.918 39 S HN 0.711 nan 8.310 nan 0.000 0.505 40 G N 1.530 110.380 108.800 0.083 0.000 2.141 40 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 40 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 40 G C 0.762 175.714 174.900 0.086 0.000 0.982 40 G CA 0.321 45.469 45.100 0.079 0.000 0.662 40 G HN 0.963 nan 8.290 nan 0.000 0.527 41 A N -0.496 122.374 122.820 0.083 0.000 2.066 41 A HA 0.497 4.817 4.320 -0.000 0.000 0.218 41 A C 1.972 179.604 177.584 0.082 0.000 1.157 41 A CA 1.861 53.941 52.037 0.072 0.000 0.670 41 A CB -0.370 18.668 19.000 0.062 0.000 0.804 41 A HN 2.336 nan 8.150 nan 0.000 0.453 42 S N -0.572 115.190 115.700 0.104 0.000 3.416 42 S HA -0.286 4.184 4.470 -0.000 0.000 0.627 42 S C 0.555 175.193 174.600 0.063 0.000 2.746 42 S CA 1.253 59.511 58.200 0.096 0.000 3.896 42 S CB -1.547 61.724 63.200 0.118 0.000 0.264 42 S HN 0.745 nan 8.310 nan 0.000 1.229 43 N N 1.583 120.311 118.700 0.046 0.000 2.322 43 N HA 0.122 4.862 4.740 -0.000 0.000 0.216 43 N C 0.059 175.591 175.510 0.036 0.000 1.144 43 N CA 0.557 53.630 53.050 0.040 0.000 0.830 43 N CB -0.033 38.471 38.487 0.029 0.000 1.034 43 N HN 0.689 nan 8.380 nan 0.000 0.484 44 S N 0.664 116.386 115.700 0.037 0.000 2.558 44 S HA 0.229 4.699 4.470 -0.000 0.000 0.288 44 S C 0.084 174.692 174.600 0.013 0.000 1.318 44 S CA -0.225 57.990 58.200 0.025 0.000 1.056 44 S CB 1.036 64.252 63.200 0.028 0.000 0.853 44 S HN 0.185 nan 8.310 nan 0.000 0.505 45 L N 1.946 123.165 121.223 -0.007 0.000 2.365 45 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 45 L C 0.042 176.886 176.870 -0.044 0.000 1.000 45 L CA -0.678 54.140 54.840 -0.036 0.000 0.819 45 L CB 2.236 44.254 42.059 -0.068 0.000 1.284 45 L HN 0.719 nan 8.230 nan 0.000 0.418 46 T N 4.151 118.674 114.554 -0.053 0.000 2.743 46 T HA 0.139 4.489 4.350 -0.000 0.000 0.290 46 T C 0.787 175.446 174.700 -0.068 0.000 0.908 46 T CA -0.182 61.890 62.100 -0.046 0.000 1.092 46 T CB 0.594 69.442 68.868 -0.033 0.000 0.882 46 T HN 0.269 nan 8.240 nan 0.000 0.531 47 L N 2.574 123.765 121.223 -0.053 0.000 2.470 47 L HA 0.280 4.620 4.340 -0.000 0.000 0.219 47 L C 2.133 178.979 176.870 -0.040 0.000 1.071 47 L CA 1.110 55.916 54.840 -0.056 0.000 0.850 47 L CB -0.188 41.842 42.059 -0.048 0.000 1.040 47 L HN 0.553 nan 8.230 nan 0.000 0.475 48 E N -1.002 119.180 120.200 -0.029 0.000 2.474 48 E HA 0.209 4.558 4.350 -0.000 0.000 0.195 48 E C -0.069 176.520 176.600 -0.018 0.000 1.039 48 E CA 0.057 56.444 56.400 -0.021 0.000 0.881 48 E CB 0.694 30.384 29.700 -0.016 0.000 0.970 48 E HN 0.214 nan 8.360 nan 0.000 0.486 49 S N 0.085 115.772 115.700 -0.021 0.000 2.595 49 S HA 0.321 4.791 4.470 -0.000 0.000 0.281 49 S C -0.190 174.398 174.600 -0.020 0.000 1.117 49 S CA -0.850 57.340 58.200 -0.016 0.000 0.873 49 S CB 2.017 65.210 63.200 -0.012 0.000 1.108 49 S HN 0.153 nan 8.310 nan 0.000 0.477 50 S N 0.839 116.531 115.700 -0.014 0.000 2.614 50 S HA 0.673 5.143 4.470 -0.000 0.000 0.265 50 S C -0.451 174.145 174.600 -0.006 0.000 1.303 50 S CA -0.692 57.501 58.200 -0.012 0.000 1.000 50 S CB -0.054 63.143 63.200 -0.004 0.000 0.935 50 S HN 0.507 nan 8.310 nan 0.000 0.551 51 L N 1.124 122.346 121.223 -0.001 0.000 2.325 51 L HA 0.573 4.913 4.340 -0.000 0.000 0.278 51 L C 0.502 177.382 176.870 0.016 0.000 1.023 51 L CA -0.621 54.224 54.840 0.008 0.000 0.811 51 L CB 1.373 43.438 42.059 0.011 0.000 1.249 51 L HN 0.707 nan 8.230 nan 0.000 0.431 52 R N 1.257 121.769 120.500 0.020 0.000 2.407 52 R HA 0.560 4.900 4.340 -0.000 0.000 0.303 52 R C -0.862 175.461 176.300 0.039 0.000 0.981 52 R CA -0.414 55.702 56.100 0.027 0.000 0.905 52 R CB 1.408 31.724 30.300 0.026 0.000 1.099 52 R HN 0.756 nan 8.270 nan 0.000 0.459 53 T N 0.949 115.524 114.554 0.036 0.000 2.895 53 T HA 0.465 4.815 4.350 -0.000 0.000 0.283 53 T C -0.627 174.108 174.700 0.057 0.000 1.014 53 T CA -0.636 61.486 62.100 0.036 0.000 1.037 53 T CB 1.229 70.099 68.868 0.004 0.000 1.006 53 T HN 0.445 nan 8.240 nan 0.000 0.468 54 F N 1.156 121.027 119.950 -0.133 0.000 2.532 54 F HA 0.608 5.135 4.527 -0.000 0.000 0.321 54 F C -0.589 175.006 175.800 -0.341 0.000 1.089 54 F CA -0.541 57.312 58.000 -0.246 0.000 0.926 54 F CB 2.190 41.001 39.000 -0.316 0.000 1.168 54 F HN 0.683 nan 8.300 nan 0.000 0.459 55 T N 6.556 120.354 114.554 -1.260 0.000 2.791 55 T HA 0.438 4.788 4.350 -0.000 0.000 0.288 55 T C -0.694 173.416 174.700 -0.982 0.000 0.999 55 T CA -0.216 61.391 62.100 -0.822 0.000 0.952 55 T CB 0.210 68.808 68.868 -0.449 0.000 0.938 55 T HN 0.268 nan 8.240 nan 0.000 0.444 56 F N 2.236 122.025 119.950 -0.268 0.000 2.410 56 F HA 0.213 4.740 4.527 -0.000 0.000 0.334 56 F C 1.673 177.425 175.800 -0.080 0.000 1.134 56 F CA -1.007 56.949 58.000 -0.073 0.000 1.227 56 F CB 0.459 39.515 39.000 0.094 0.000 1.194 56 F HN 0.615 nan 8.300 nan 0.000 0.571 57 D N -0.936 119.556 120.400 0.154 0.000 2.378 57 D HA -0.150 4.490 4.640 -0.000 0.000 0.227 57 D C 0.976 177.316 176.300 0.066 0.000 1.012 57 D CA 0.595 54.633 54.000 0.062 0.000 0.905 57 D CB -0.618 40.213 40.800 0.052 0.000 0.895 57 D HN 0.463 nan 8.370 nan 0.000 0.532 58 N N -0.053 118.709 118.700 0.103 0.000 2.280 58 N HA 0.069 4.809 4.740 -0.000 0.000 0.192 58 N C 1.490 177.029 175.510 0.049 0.000 1.109 58 N CA 0.708 53.796 53.050 0.063 0.000 0.855 58 N CB 0.449 38.971 38.487 0.057 0.000 0.974 58 N HN 0.334 nan 8.380 nan 0.000 0.482 59 G N 0.147 108.981 108.800 0.056 0.000 2.284 59 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 59 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 59 G C -0.533 174.402 174.900 0.057 0.000 1.009 59 G CA 0.010 45.128 45.100 0.029 0.000 0.625 59 G HN 0.429 nan 8.290 nan 0.000 0.501 60 D N 1.205 121.676 120.400 0.118 0.000 2.533 60 D HA 0.362 5.002 4.640 -0.000 0.000 0.236 60 D C 0.724 177.160 176.300 0.227 0.000 1.137 60 D CA 0.565 54.663 54.000 0.163 0.000 0.867 60 D CB 0.834 41.718 40.800 0.140 0.000 1.170 60 D HN 0.358 nan 8.370 nan 0.000 0.474 61 I N 1.330 121.977 120.570 0.128 0.000 2.359 61 I HA 0.646 4.816 4.170 -0.000 0.000 0.294 61 I C 0.682 176.885 176.117 0.145 0.000 0.987 61 I CA -1.047 60.303 61.300 0.083 0.000 1.225 61 I CB 0.834 38.847 38.000 0.021 0.000 1.366 61 I HN 0.569 nan 8.210 nan 0.000 0.466 62 A N 4.389 127.303 122.820 0.156 0.000 2.365 62 A HA 0.864 5.184 4.320 -0.000 0.000 0.318 62 A C -0.744 176.905 177.584 0.109 0.000 1.091 62 A CA -0.570 51.574 52.037 0.178 0.000 0.763 62 A CB 1.493 20.685 19.000 0.321 0.000 1.248 62 A HN 0.760 nan 8.150 nan 0.000 0.442 63 V N 2.620 122.586 119.914 0.086 0.000 2.347 63 V HA 0.281 4.401 4.120 -0.000 0.000 0.280 63 V C 0.420 176.550 176.094 0.059 0.000 1.021 63 V CA -0.498 61.841 62.300 0.065 0.000 0.847 63 V CB 1.175 33.030 31.823 0.054 0.000 0.990 63 V HN 0.995 nan 8.190 nan 0.000 0.444 64 Q N 5.856 125.688 119.800 0.052 0.000 2.244 64 Q HA 0.092 4.432 4.340 -0.000 0.000 0.278 64 Q C 0.669 176.685 176.000 0.028 0.000 1.093 64 Q CA 0.097 55.921 55.803 0.036 0.000 0.916 64 Q CB 0.146 28.899 28.738 0.025 0.000 1.159 64 Q HN 0.729 nan 8.270 nan 0.000 0.384 65 M N 1.414 121.030 119.600 0.027 0.000 2.872 65 M HA -0.178 4.302 4.480 -0.000 0.000 0.183 65 M C 0.201 176.515 176.300 0.023 0.000 0.631 65 M CA 1.301 56.614 55.300 0.022 0.000 0.672 65 M CB -2.396 30.211 32.600 0.013 0.000 2.432 65 M HN 0.737 nan 8.290 nan 0.000 0.376 66 G N 1.497 110.315 108.800 0.030 0.000 2.415 66 G HA2 0.438 4.398 3.960 -0.000 0.000 0.269 66 G HA3 0.438 4.398 3.960 -0.000 0.000 0.269 66 G C 0.620 175.540 174.900 0.034 0.000 1.209 66 G CA 0.422 45.540 45.100 0.030 0.000 0.835 66 G HN 0.514 nan 8.290 nan 0.000 0.534 67 T N 1.203 115.775 114.554 0.031 0.000 2.813 67 T HA 0.291 4.641 4.350 -0.000 0.000 0.297 67 T C -1.382 173.346 174.700 0.047 0.000 1.036 67 T CA -1.131 60.992 62.100 0.038 0.000 1.044 67 T CB 1.674 70.562 68.868 0.033 0.000 0.993 67 T HN 0.181 nan 8.240 nan 0.000 0.535 68 P HA -0.108 nan 4.420 nan 0.000 0.213 68 P C 1.760 179.099 177.300 0.065 0.000 1.170 68 P CA 1.498 64.631 63.100 0.056 0.000 0.902 68 P CB -0.454 31.279 31.700 0.056 0.000 0.789 69 T N -0.419 114.174 114.554 0.066 0.000 2.737 69 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 69 T C 1.321 176.085 174.700 0.108 0.000 1.040 69 T CA 1.766 63.917 62.100 0.085 0.000 1.142 69 T CB -1.210 67.702 68.868 0.075 0.000 0.861 69 T HN 0.148 nan 8.240 nan 0.000 0.456 70 D N 0.647 121.088 120.400 0.069 0.000 2.126 70 D HA -0.114 4.526 4.640 -0.000 0.000 0.190 70 D C 2.379 178.745 176.300 0.110 0.000 1.001 70 D CA 1.072 55.111 54.000 0.065 0.000 0.841 70 D CB -0.696 40.124 40.800 0.032 0.000 0.949 70 D HN 0.398 nan 8.370 nan 0.000 0.446 71 C N 0.123 119.476 119.300 0.087 0.000 2.432 71 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 71 C C 2.990 178.035 174.990 0.092 0.000 1.249 71 C CA 0.293 59.360 59.018 0.081 0.000 1.725 71 C CB -0.855 26.923 27.740 0.063 0.000 2.028 71 C HN 0.186 nan 8.230 nan 0.000 0.477 72 V N -0.746 119.225 119.914 0.096 0.000 2.358 72 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 72 V C 2.043 178.198 176.094 0.103 0.000 1.047 72 V CA 2.080 64.429 62.300 0.082 0.000 1.035 72 V CB -0.984 30.882 31.823 0.072 0.000 0.658 72 V HN 0.597 nan 8.190 nan 0.000 0.452 73 Y N 0.395 120.714 120.300 0.031 0.000 2.114 73 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 73 Y C 2.317 178.232 175.900 0.025 0.000 1.165 73 Y CA 1.774 59.892 58.100 0.031 0.000 1.148 73 Y CB -0.092 38.386 38.460 0.029 0.000 0.972 73 Y HN 0.123 nan 8.280 nan 0.000 0.504 74 L N -0.936 120.449 121.223 0.270 0.000 2.046 74 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 74 L C 2.678 179.594 176.870 0.077 0.000 1.077 74 L CA 1.202 56.146 54.840 0.173 0.000 0.747 74 L CB -1.263 40.869 42.059 0.122 0.000 0.896 74 L HN 0.414 nan 8.230 nan 0.000 0.432 75 G N -0.326 108.508 108.800 0.057 0.000 2.453 75 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 75 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 75 G C 1.548 176.448 174.900 0.000 0.000 1.201 75 G CA 0.903 46.019 45.100 0.026 0.000 0.784 75 G HN 0.177 nan 8.290 nan 0.000 0.545 76 V N 1.329 121.229 119.914 -0.023 0.000 2.626 76 V HA -0.088 4.032 4.120 -0.000 0.000 0.252 76 V C 1.893 177.937 176.094 -0.084 0.000 1.067 76 V CA 1.714 63.982 62.300 -0.053 0.000 1.081 76 V CB -0.248 31.529 31.823 -0.078 0.000 0.686 76 V HN 0.384 nan 8.190 nan 0.000 0.468 77 N N -1.567 117.069 118.700 -0.107 0.000 2.171 77 N HA 0.331 5.071 4.740 -0.000 0.000 0.212 77 N C 0.951 176.442 175.510 -0.032 0.000 1.184 77 N CA 0.974 53.954 53.050 -0.116 0.000 0.888 77 N CB 1.731 40.059 38.487 -0.264 0.000 1.038 77 N HN 0.449 nan 8.380 nan 0.000 0.517 78 A N -0.554 122.265 122.820 -0.003 0.000 1.827 78 A HA 0.227 4.547 4.320 -0.000 0.000 0.196 78 A C 1.158 178.749 177.584 0.012 0.000 1.833 78 A CA 0.059 52.107 52.037 0.018 0.000 1.363 78 A CB 0.037 19.066 19.000 0.048 0.000 1.439 78 A HN 0.029 nan 8.150 nan 0.000 0.391 79 L N 0.085 121.316 121.223 0.013 0.000 2.477 79 L HA 0.446 4.786 4.340 -0.000 0.000 0.220 79 L C 0.470 177.341 176.870 0.002 0.000 1.106 79 L CA 1.164 56.010 54.840 0.009 0.000 0.851 79 L CB 0.014 42.083 42.059 0.016 0.000 0.994 79 L HN 0.357 nan 8.230 nan 0.000 0.462 80 M N 0.211 119.811 119.600 -0.000 0.000 2.253 80 M HA 0.445 4.925 4.480 -0.000 0.000 0.314 80 M C -0.953 175.345 176.300 -0.003 0.000 1.019 80 M CA -0.667 54.632 55.300 -0.002 0.000 0.932 80 M CB 2.035 34.635 32.600 -0.000 0.000 1.606 80 M HN -0.064 nan 8.290 nan 0.000 0.430 81 R N 2.681 123.180 120.500 -0.003 0.000 2.502 81 R HA 0.790 5.130 4.340 -0.000 0.000 0.300 81 R C -2.972 173.328 176.300 0.001 0.000 0.984 81 R CA -1.404 54.695 56.100 -0.002 0.000 0.882 81 R CB -0.535 29.763 30.300 -0.003 0.000 1.180 81 R HN 0.253 nan 8.270 nan 0.000 0.444 82 P HA 0.300 nan 4.420 nan 0.000 0.275 82 P C -0.540 176.764 177.300 0.006 0.000 1.266 82 P CA -0.903 62.200 63.100 0.005 0.000 0.793 82 P CB 0.555 32.261 31.700 0.010 0.000 1.074 83 R N 0.890 121.392 120.500 0.004 0.000 2.457 83 R HA -0.064 4.276 4.340 -0.000 0.000 0.274 83 R C -1.751 174.563 176.300 0.023 0.000 0.935 83 R CA -0.238 55.867 56.100 0.009 0.000 1.115 83 R CB -0.717 29.590 30.300 0.012 0.000 0.860 83 R HN 0.476 nan 8.270 nan 0.000 0.426 84 P HA 0.003 nan 4.420 nan 0.000 0.272 84 P C -0.526 176.817 177.300 0.072 0.000 1.230 84 P CA -0.204 62.917 63.100 0.036 0.000 0.788 84 P CB 0.599 32.315 31.700 0.025 0.000 0.949 85 D N -0.634 119.826 120.400 0.100 0.000 2.249 85 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 85 D C 0.504 176.961 176.300 0.261 0.000 0.962 85 D CA 0.883 55.013 54.000 0.216 0.000 0.860 85 D CB 0.174 41.149 40.800 0.291 0.000 0.955 85 D HN 0.148 nan 8.370 nan 0.000 0.505 86 I N 0.034 120.685 120.570 0.134 0.000 2.842 86 I HA 0.273 4.443 4.170 -0.000 0.000 0.297 86 I C -1.701 174.446 176.117 0.050 0.000 1.380 86 I CA -0.823 60.545 61.300 0.112 0.000 1.018 86 I CB 1.993 40.027 38.000 0.057 0.000 1.311 86 I HN -0.296 nan 8.210 nan 0.000 0.439 87 V N 6.538 126.481 119.914 0.048 0.000 2.394 87 V HA 0.623 4.743 4.120 -0.000 0.000 0.282 87 V C 0.083 176.192 176.094 0.026 0.000 1.031 87 V CA -0.236 62.082 62.300 0.030 0.000 0.881 87 V CB 1.458 33.300 31.823 0.031 0.000 0.982 87 V HN 1.023 nan 8.190 nan 0.000 0.451 88 V N 3.340 123.264 119.914 0.016 0.000 2.555 88 V HA 0.843 4.963 4.120 -0.000 0.000 0.302 88 V C -0.245 175.862 176.094 0.022 0.000 1.038 88 V CA -0.118 62.194 62.300 0.019 0.000 0.887 88 V CB 2.044 33.876 31.823 0.015 0.000 0.991 88 V HN 0.836 nan 8.190 nan 0.000 0.434 89 S N 4.025 119.743 115.700 0.030 0.000 2.596 89 S HA 0.953 5.423 4.470 -0.000 0.000 0.318 89 S C -0.034 174.592 174.600 0.043 0.000 1.097 89 S CA 0.539 58.760 58.200 0.035 0.000 1.080 89 S CB 0.401 63.624 63.200 0.039 0.000 0.991 89 S HN 2.337 nan 8.310 nan 0.000 0.471 90 G N 2.085 110.912 108.800 0.044 0.000 2.356 90 G HA2 0.243 4.203 3.960 -0.000 0.000 0.266 90 G HA3 0.243 4.203 3.960 -0.000 0.000 0.266 90 G C -0.746 174.185 174.900 0.051 0.000 1.312 90 G CA -0.155 44.982 45.100 0.062 0.000 0.922 90 G HN 1.556 nan 8.290 nan 0.000 0.480 91 I N 1.162 121.777 120.570 0.075 0.000 2.441 91 I HA 0.589 4.759 4.170 -0.000 0.000 0.287 91 I C 0.539 176.773 176.117 0.195 0.000 1.049 91 I CA -0.716 60.670 61.300 0.143 0.000 1.381 91 I CB 0.601 38.723 38.000 0.204 0.000 1.409 91 I HN 0.729 nan 8.210 nan 0.000 0.523 92 N N 5.453 124.256 118.700 0.170 0.000 2.520 92 N HA 0.333 5.073 4.740 -0.000 0.000 0.273 92 N C 0.074 175.722 175.510 0.229 0.000 1.155 92 N CA 0.064 53.219 53.050 0.176 0.000 0.967 92 N CB 1.518 40.077 38.487 0.119 0.000 1.092 92 N HN 1.044 nan 8.380 nan 0.000 0.457 93 A N 2.635 125.623 122.820 0.280 0.000 2.444 93 A HA 0.507 4.827 4.320 -0.000 0.000 0.287 93 A C 0.738 178.426 177.584 0.174 0.000 1.195 93 A CA 0.469 52.693 52.037 0.311 0.000 0.858 93 A CB -0.841 18.439 19.000 0.467 0.000 1.117 93 A HN 0.974 nan 8.150 nan 0.000 0.521 94 G N 3.319 112.118 108.800 -0.002 0.000 2.617 94 G HA2 0.067 4.027 3.960 -0.000 0.000 0.686 94 G HA3 0.067 4.027 3.960 -0.000 0.000 0.686 94 G C -3.112 171.791 174.900 0.004 0.000 1.214 94 G CA -0.537 44.542 45.100 -0.034 0.000 0.796 94 G HN 0.660 nan 8.290 nan 0.000 0.654 95 P HA 0.235 nan 4.420 nan 0.000 0.272 95 P C -0.385 176.951 177.300 0.059 0.000 1.230 95 P CA -0.183 62.937 63.100 0.034 0.000 0.788 95 P CB 0.641 32.377 31.700 0.060 0.000 0.949 96 N N 1.168 119.896 118.700 0.047 0.000 2.746 96 N HA 0.395 5.135 4.740 -0.000 0.000 0.250 96 N C -0.786 174.728 175.510 0.007 0.000 1.146 96 N CA -0.286 52.795 53.050 0.052 0.000 0.828 96 N CB 0.457 38.975 38.487 0.051 0.000 1.158 96 N HN 0.275 nan 8.380 nan 0.000 0.519 97 L N 0.152 121.381 121.223 0.011 0.000 2.309 97 L HA 0.751 5.091 4.340 -0.000 0.000 0.261 97 L C 1.335 178.082 176.870 -0.204 0.000 1.021 97 L CA -0.869 53.867 54.840 -0.174 0.000 0.823 97 L CB 1.587 43.518 42.059 -0.214 0.000 1.366 97 L HN 0.578 nan 8.230 nan 0.000 0.423 98 G N 1.566 110.045 108.800 -0.534 0.000 2.622 98 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.307 98 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.307 98 G C 0.267 175.161 174.900 -0.009 0.000 1.226 98 G CA 0.775 45.728 45.100 -0.244 0.000 0.997 98 G HN 0.902 nan 8.290 nan 0.000 0.551 99 D N 0.340 120.813 120.400 0.123 0.000 2.369 99 D HA 0.228 4.868 4.640 -0.000 0.000 0.211 99 D C 1.289 177.675 176.300 0.144 0.000 1.077 99 D CA 0.922 54.975 54.000 0.087 0.000 0.842 99 D CB -0.229 40.630 40.800 0.098 0.000 0.947 99 D HN 0.337 nan 8.370 nan 0.000 0.509 100 D N 0.704 121.243 120.400 0.232 0.000 2.239 100 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 100 D C 1.991 178.402 176.300 0.186 0.000 0.993 100 D CA 0.536 54.713 54.000 0.296 0.000 0.874 100 D CB -0.031 40.903 40.800 0.224 0.000 0.922 100 D HN 0.119 nan 8.370 nan 0.000 0.464 101 V N 0.334 120.286 119.914 0.062 0.000 2.343 101 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 101 V C 2.561 178.637 176.094 -0.032 0.000 1.051 101 V CA 1.132 63.440 62.300 0.014 0.000 1.036 101 V CB -0.406 31.406 31.823 -0.019 0.000 0.654 101 V HN 0.228 nan 8.190 nan 0.000 0.451 102 I N -0.908 119.576 120.570 -0.143 0.000 2.423 102 I HA -0.240 3.930 4.170 -0.000 0.000 0.254 102 I C 2.001 177.969 176.117 -0.248 0.000 1.151 102 I CA 1.485 62.636 61.300 -0.249 0.000 1.421 102 I CB -0.861 36.893 38.000 -0.410 0.000 1.079 102 I HN 0.598 nan 8.210 nan 0.000 0.431 103 Y N 0.052 120.373 120.300 0.035 0.000 2.511 103 Y HA 0.334 4.884 4.550 -0.000 0.000 0.279 103 Y C 1.844 177.768 175.900 0.041 0.000 1.157 103 Y CA 0.507 58.630 58.100 0.038 0.000 1.300 103 Y CB -0.419 38.069 38.460 0.046 0.000 1.052 103 Y HN 0.230 nan 8.280 nan 0.000 0.529 104 S N 0.598 116.389 115.700 0.151 0.000 2.422 104 S HA 0.281 4.751 4.470 -0.000 0.000 0.283 104 S C 1.588 176.241 174.600 0.089 0.000 1.163 104 S CA 0.039 58.310 58.200 0.119 0.000 1.054 104 S CB 0.525 63.779 63.200 0.091 0.000 0.967 104 S HN 0.576 nan 8.310 nan 0.000 0.499 105 G N 3.509 112.364 108.800 0.091 0.000 2.469 105 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 105 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 105 G C 1.497 176.436 174.900 0.065 0.000 1.136 105 G CA 1.467 46.611 45.100 0.075 0.000 0.759 105 G HN 0.736 nan 8.290 nan 0.000 0.562 106 T N -0.348 114.247 114.554 0.068 0.000 2.857 106 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 106 T C 2.448 177.179 174.700 0.051 0.000 1.048 106 T CA 1.642 63.778 62.100 0.061 0.000 1.139 106 T CB -0.208 68.701 68.868 0.068 0.000 0.874 106 T HN 0.021 nan 8.240 nan 0.000 0.455 107 V N 2.036 121.980 119.914 0.049 0.000 2.358 107 V HA -0.020 4.100 4.120 -0.000 0.000 0.246 107 V C 3.187 179.301 176.094 0.034 0.000 1.047 107 V CA 1.705 64.026 62.300 0.036 0.000 1.035 107 V CB -1.479 30.361 31.823 0.029 0.000 0.658 107 V HN 0.645 nan 8.190 nan 0.000 0.452 108 A N 0.267 123.111 122.820 0.040 0.000 1.883 108 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 108 A C 2.478 180.087 177.584 0.043 0.000 1.186 108 A CA 2.428 54.488 52.037 0.039 0.000 0.624 108 A CB -0.988 18.039 19.000 0.045 0.000 0.822 108 A HN 0.595 nan 8.150 nan 0.000 0.444 109 A N -0.065 122.784 122.820 0.048 0.000 1.884 109 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 109 A C 2.577 180.185 177.584 0.040 0.000 1.197 109 A CA 2.899 54.965 52.037 0.049 0.000 0.637 109 A CB -1.344 17.685 19.000 0.048 0.000 0.827 109 A HN 1.300 nan 8.150 nan 0.000 0.450 110 A N -0.690 122.151 122.820 0.034 0.000 1.869 110 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 110 A C 2.263 179.855 177.584 0.014 0.000 1.203 110 A CA 2.347 54.400 52.037 0.026 0.000 0.638 110 A CB -0.697 18.318 19.000 0.025 0.000 0.831 110 A HN 0.558 nan 8.150 nan 0.000 0.450 111 M N -1.403 118.205 119.600 0.013 0.000 2.346 111 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 111 M C 1.837 178.129 176.300 -0.014 0.000 1.064 111 M CA 1.725 57.022 55.300 -0.004 0.000 1.083 111 M CB -0.152 32.449 32.600 0.002 0.000 1.399 111 M HN 0.496 nan 8.290 nan 0.000 0.435 112 E N -0.228 119.982 120.200 0.017 0.000 2.478 112 E HA 0.021 4.371 4.350 -0.000 0.000 0.194 112 E C 1.613 178.224 176.600 0.019 0.000 1.045 112 E CA 0.645 57.068 56.400 0.039 0.000 0.868 112 E CB -0.058 29.689 29.700 0.079 0.000 0.885 112 E HN 0.385 nan 8.360 nan 0.000 0.505 113 G N 0.546 109.346 108.800 -0.000 0.000 3.141 113 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 113 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 113 G C 1.239 176.114 174.900 -0.042 0.000 1.170 113 G CA 0.076 45.176 45.100 0.001 0.000 0.769 113 G HN 0.281 nan 8.290 nan 0.000 0.546 114 R N -0.293 120.123 120.500 -0.139 0.000 2.285 114 R HA -0.002 4.338 4.340 -0.000 0.000 0.213 114 R C 0.635 176.707 176.300 -0.380 0.000 1.068 114 R CA 0.880 56.825 56.100 -0.260 0.000 1.004 114 R CB -0.366 29.738 30.300 -0.328 0.000 0.873 114 R HN 0.332 nan 8.270 nan 0.000 0.467 115 H N 0.211 119.288 119.070 0.011 0.000 2.505 115 H HA 0.292 4.848 4.556 -0.000 0.000 0.286 115 H C 0.429 175.756 175.328 -0.003 0.000 1.072 115 H CA -0.307 55.741 56.048 0.000 0.000 1.141 115 H CB 0.240 29.996 29.762 -0.009 0.000 1.550 115 H HN 0.099 nan 8.280 nan 0.000 0.547 116 L N -0.941 120.323 121.223 0.069 0.000 2.642 116 L HA 0.301 4.641 4.340 -0.000 0.000 0.229 116 L C 2.028 178.919 176.870 0.035 0.000 1.179 116 L CA -0.084 54.794 54.840 0.064 0.000 0.834 116 L CB 0.389 42.495 42.059 0.079 0.000 1.515 116 L HN 0.100 nan 8.230 nan 0.000 0.512 117 G N -0.860 107.961 108.800 0.035 0.000 2.464 117 G HA2 0.011 3.971 3.960 -0.000 0.000 0.217 117 G HA3 0.011 3.971 3.960 -0.000 0.000 0.217 117 G C 0.150 174.868 174.900 -0.303 0.000 1.138 117 G CA 0.264 45.292 45.100 -0.120 0.000 0.793 117 G HN 0.194 nan 8.290 nan 0.000 0.539 118 F N 0.178 120.136 119.950 0.013 0.000 2.556 118 F HA 0.497 5.024 4.527 -0.000 0.000 0.327 118 F C -2.193 173.610 175.800 0.005 0.000 1.059 118 F CA -2.628 55.380 58.000 0.012 0.000 0.953 118 F CB 2.094 41.106 39.000 0.019 0.000 1.227 118 F HN -0.231 nan 8.300 nan 0.000 0.478 119 P HA 0.233 nan 4.420 nan 0.000 0.271 119 P C -1.068 176.293 177.300 0.102 0.000 1.218 119 P CA -0.370 62.789 63.100 0.098 0.000 0.780 119 P CB 0.601 32.345 31.700 0.073 0.000 0.901 120 A N 2.724 125.578 122.820 0.058 0.000 2.371 120 A HA 0.426 4.746 4.320 -0.000 0.000 0.257 120 A C -0.577 177.031 177.584 0.040 0.000 1.089 120 A CA -0.031 52.035 52.037 0.047 0.000 0.794 120 A CB -0.371 18.645 19.000 0.026 0.000 1.029 120 A HN 0.454 nan 8.150 nan 0.000 0.488 121 L N 1.366 122.611 121.223 0.038 0.000 2.322 121 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 121 L C 0.398 177.287 176.870 0.032 0.000 1.014 121 L CA 0.133 54.993 54.840 0.034 0.000 0.815 121 L CB 1.428 43.507 42.059 0.034 0.000 1.247 121 L HN 0.803 nan 8.230 nan 0.000 0.421 122 A N 3.939 126.777 122.820 0.030 0.000 2.331 122 A HA 0.831 5.151 4.320 -0.000 0.000 0.320 122 A C -1.209 176.396 177.584 0.036 0.000 1.138 122 A CA -0.515 51.542 52.037 0.034 0.000 0.790 122 A CB 1.291 20.309 19.000 0.030 0.000 1.206 122 A HN 0.389 nan 8.150 nan 0.000 0.470 123 V N 2.307 122.249 119.914 0.046 0.000 2.443 123 V HA 0.506 4.626 4.120 -0.000 0.000 0.293 123 V C -0.103 176.031 176.094 0.066 0.000 1.021 123 V CA -0.395 61.937 62.300 0.053 0.000 0.848 123 V CB 1.466 33.327 31.823 0.062 0.000 0.998 123 V HN 0.858 nan 8.190 nan 0.000 0.424 124 S N 4.925 120.657 115.700 0.054 0.000 2.482 124 S HA 0.732 5.202 4.470 -0.000 0.000 0.303 124 S C -0.681 173.941 174.600 0.037 0.000 1.091 124 S CA -0.478 57.756 58.200 0.057 0.000 1.057 124 S CB 1.883 65.109 63.200 0.043 0.000 1.031 124 S HN 0.588 nan 8.310 nan 0.000 0.485 125 L N 3.089 124.328 121.223 0.026 0.000 2.307 125 L HA 0.432 4.772 4.340 -0.000 0.000 0.282 125 L C 0.531 177.344 176.870 -0.096 0.000 1.051 125 L CA -0.054 54.759 54.840 -0.045 0.000 0.804 125 L CB 0.859 42.841 42.059 -0.128 0.000 1.197 125 L HN 0.734 nan 8.230 nan 0.000 0.431 126 N N 3.693 122.335 118.700 -0.097 0.000 3.259 126 N HA 0.329 5.069 4.740 -0.000 0.000 0.308 126 N C -0.035 175.348 175.510 -0.212 0.000 1.334 126 N CA 0.639 53.621 53.050 -0.113 0.000 1.202 126 N CB -0.023 38.434 38.487 -0.049 0.000 1.485 126 N HN 0.920 nan 8.380 nan 0.000 0.549 127 G N 0.567 109.134 108.800 -0.388 0.000 2.439 127 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.186 127 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.186 127 G C -1.079 173.302 174.900 -0.864 0.000 1.260 127 G CA -0.421 44.282 45.100 -0.660 0.000 1.020 127 G HN 0.288 nan 8.290 nan 0.000 0.470 128 Y N -0.387 119.811 120.300 -0.170 0.000 2.648 128 Y HA 0.490 5.040 4.550 -0.000 0.000 0.270 128 Y C 2.692 178.390 175.900 -0.337 0.000 1.043 128 Y CA 1.246 59.188 58.100 -0.262 0.000 1.238 128 Y CB -0.158 38.261 38.460 -0.067 0.000 1.385 128 Y HN 0.710 nan 8.280 nan 0.000 0.569 129 Q N 0.360 120.064 119.800 -0.160 0.000 2.036 129 Q HA 0.005 4.345 4.340 -0.000 0.000 0.195 129 Q C 0.355 176.118 176.000 -0.396 0.000 0.971 129 Q CA 1.865 57.507 55.803 -0.269 0.000 0.826 129 Q CB -1.020 27.512 28.738 -0.344 0.000 0.896 129 Q HN 0.715 nan 8.270 nan 0.000 0.449 130 H N -1.004 117.978 119.070 -0.147 0.000 2.483 130 H HA 0.384 4.940 4.556 -0.000 0.000 0.224 130 H C 0.083 175.372 175.328 -0.066 0.000 1.690 130 H CA -0.656 55.348 56.048 -0.073 0.000 1.217 130 H CB -0.378 29.356 29.762 -0.048 0.000 1.619 130 H HN 0.509 nan 8.280 nan 0.000 0.528 131 Y N 1.137 121.490 120.300 0.088 0.000 2.139 131 Y HA -0.338 4.212 4.550 -0.000 0.000 0.282 131 Y C 2.186 178.130 175.900 0.074 0.000 1.179 131 Y CA 1.799 59.942 58.100 0.072 0.000 1.161 131 Y CB -0.141 38.350 38.460 0.052 0.000 0.970 131 Y HN 0.590 nan 8.280 nan 0.000 0.511 132 D N -1.631 118.903 120.400 0.224 0.000 2.178 132 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 132 D C 1.771 178.147 176.300 0.125 0.000 0.980 132 D CA 1.823 55.915 54.000 0.153 0.000 0.842 132 D CB -1.207 39.668 40.800 0.125 0.000 0.948 132 D HN 0.274 nan 8.370 nan 0.000 0.472 133 T N 0.427 115.060 114.554 0.130 0.000 2.746 133 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 133 T C 2.117 176.857 174.700 0.067 0.000 1.039 133 T CA 1.954 64.100 62.100 0.075 0.000 1.142 133 T CB -0.427 68.467 68.868 0.044 0.000 0.866 133 T HN 0.421 nan 8.240 nan 0.000 0.444 134 A N 1.253 124.128 122.820 0.091 0.000 1.929 134 A HA 0.296 4.616 4.320 -0.000 0.000 0.216 134 A C 2.637 180.279 177.584 0.097 0.000 1.176 134 A CA 1.574 53.664 52.037 0.089 0.000 0.628 134 A CB -1.015 18.050 19.000 0.109 0.000 0.816 134 A HN 0.484 nan 8.150 nan 0.000 0.444 135 A N 0.178 123.067 122.820 0.115 0.000 1.883 135 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 135 A C 2.509 180.147 177.584 0.089 0.000 1.186 135 A CA 2.298 54.396 52.037 0.101 0.000 0.624 135 A CB -1.070 17.990 19.000 0.101 0.000 0.822 135 A HN 1.072 nan 8.150 nan 0.000 0.444 136 A N -0.779 122.086 122.820 0.075 0.000 1.933 136 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 136 A C 2.244 179.853 177.584 0.041 0.000 1.175 136 A CA 1.767 53.837 52.037 0.054 0.000 0.628 136 A CB -0.857 18.167 19.000 0.039 0.000 0.814 136 A HN 0.388 nan 8.150 nan 0.000 0.444 137 V N -0.288 119.651 119.914 0.042 0.000 2.270 137 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 137 V C 2.751 178.869 176.094 0.040 0.000 1.043 137 V CA 2.464 64.784 62.300 0.033 0.000 1.014 137 V CB -1.356 30.486 31.823 0.033 0.000 0.645 137 V HN 0.603 nan 8.190 nan 0.000 0.447 138 T N -0.724 113.864 114.554 0.057 0.000 2.635 138 T HA -0.291 4.059 4.350 -0.000 0.000 0.267 138 T C 1.968 176.716 174.700 0.080 0.000 1.040 138 T CA 2.114 64.254 62.100 0.066 0.000 1.156 138 T CB -0.664 68.250 68.868 0.076 0.000 0.863 138 T HN 0.531 nan 8.240 nan 0.000 0.430 139 C N 1.571 120.935 119.300 0.105 0.000 2.413 139 C HA 0.011 4.471 4.460 -0.000 0.000 0.276 139 C C 3.258 178.241 174.990 -0.012 0.000 1.248 139 C CA 0.366 59.462 59.018 0.129 0.000 1.742 139 C CB -1.545 26.281 27.740 0.144 0.000 2.017 139 C HN 0.683 nan 8.230 nan 0.000 0.481 140 A N 0.216 123.025 122.820 -0.018 0.000 1.902 140 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 140 A C 2.094 179.661 177.584 -0.029 0.000 1.181 140 A CA 1.493 53.503 52.037 -0.045 0.000 0.623 140 A CB -0.624 18.361 19.000 -0.025 0.000 0.818 140 A HN 0.622 nan 8.150 nan 0.000 0.443 141 L N -0.763 120.461 121.223 0.001 0.000 2.131 141 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 141 L C 2.502 179.375 176.870 0.004 0.000 1.092 141 L CA 0.938 55.784 54.840 0.010 0.000 0.759 141 L CB -0.416 41.657 42.059 0.024 0.000 0.903 141 L HN 0.390 nan 8.230 nan 0.000 0.435 142 L N -1.173 120.055 121.223 0.009 0.000 2.068 142 L HA -0.130 4.210 4.340 -0.000 0.000 0.204 142 L C 2.788 179.624 176.870 -0.055 0.000 1.076 142 L CA 0.932 55.773 54.840 0.000 0.000 0.753 142 L CB -0.439 41.692 42.059 0.121 0.000 0.910 142 L HN 0.131 nan 8.230 nan 0.000 0.439 143 R N 0.102 120.532 120.500 -0.117 0.000 2.096 143 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 143 R C 2.320 178.579 176.300 -0.068 0.000 1.139 143 R CA 1.513 57.521 56.100 -0.153 0.000 0.952 143 R CB -0.822 29.353 30.300 -0.208 0.000 0.854 143 R HN 0.470 nan 8.270 nan 0.000 0.436 144 G N 1.123 109.899 108.800 -0.040 0.000 2.476 144 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 144 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 144 G C 1.372 176.293 174.900 0.034 0.000 1.164 144 G CA 0.690 45.788 45.100 -0.003 0.000 0.768 144 G HN 0.207 nan 8.290 nan 0.000 0.560 145 L N 1.214 122.463 121.223 0.043 0.000 2.353 145 L HA -0.050 4.290 4.340 -0.000 0.000 0.220 145 L C 2.411 179.413 176.870 0.220 0.000 1.133 145 L CA 1.043 55.965 54.840 0.137 0.000 0.798 145 L CB -0.004 42.122 42.059 0.111 0.000 0.922 145 L HN 0.208 nan 8.230 nan 0.000 0.445 146 S N -1.524 114.229 115.700 0.089 0.000 2.524 146 S HA 0.124 4.594 4.470 -0.000 0.000 0.215 146 S C 1.721 176.375 174.600 0.091 0.000 0.986 146 S CA -0.228 58.046 58.200 0.124 0.000 0.911 146 S CB 0.312 63.530 63.200 0.031 0.000 0.805 146 S HN 0.362 nan 8.310 nan 0.000 0.501 147 R N 1.403 121.940 120.500 0.061 0.000 2.048 147 R HA 0.201 4.541 4.340 -0.000 0.000 0.224 147 R C 0.076 176.405 176.300 0.048 0.000 1.163 147 R CA 0.824 56.947 56.100 0.038 0.000 0.956 147 R CB 0.112 30.421 30.300 0.015 0.000 0.849 147 R HN 0.277 nan 8.270 nan 0.000 0.435 148 E N 1.248 121.480 120.200 0.054 0.000 2.256 148 E HA 0.319 4.669 4.350 -0.000 0.000 0.267 148 E C -2.485 174.157 176.600 0.070 0.000 0.892 148 E CA -2.395 54.034 56.400 0.048 0.000 0.775 148 E CB 1.495 31.213 29.700 0.029 0.000 1.207 148 E HN 0.034 nan 8.360 nan 0.000 0.420 149 P HA 0.113 nan 4.420 nan 0.000 0.271 149 P C -0.368 176.949 177.300 0.029 0.000 1.218 149 P CA -0.623 62.496 63.100 0.031 0.000 0.780 149 P CB 0.632 32.312 31.700 -0.035 0.000 0.901 150 L N 3.669 124.916 121.223 0.039 0.000 2.265 150 L HA 0.247 4.587 4.340 -0.000 0.000 0.288 150 L C 1.289 178.161 176.870 0.002 0.000 1.058 150 L CA 0.120 54.976 54.840 0.027 0.000 0.809 150 L CB 0.436 42.523 42.059 0.045 0.000 1.179 150 L HN 0.191 nan 8.230 nan 0.000 0.429 151 R N 2.593 123.091 120.500 -0.005 0.000 2.236 151 R HA 0.180 4.520 4.340 -0.000 0.000 0.208 151 R C -0.255 176.037 176.300 -0.012 0.000 1.036 151 R CA 0.425 56.517 56.100 -0.013 0.000 1.001 151 R CB -0.367 29.925 30.300 -0.013 0.000 0.896 151 R HN 0.713 nan 8.270 nan 0.000 0.464 152 T N -0.792 113.757 114.554 -0.009 0.000 2.933 152 T HA 0.583 4.933 4.350 -0.000 0.000 0.305 152 T C -0.445 174.249 174.700 -0.009 0.000 1.092 152 T CA -0.246 61.848 62.100 -0.011 0.000 1.008 152 T CB 2.595 71.453 68.868 -0.017 0.000 1.102 152 T HN 0.334 nan 8.240 nan 0.000 0.469 153 G N 1.591 110.387 108.800 -0.007 0.000 3.225 153 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 153 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 153 G C -0.154 174.749 174.900 0.004 0.000 1.105 153 G CA -0.883 44.214 45.100 -0.006 0.000 0.831 153 G HN 0.607 nan 8.290 nan 0.000 0.578 154 R N -0.223 120.280 120.500 0.004 0.000 2.469 154 R HA 0.315 4.655 4.340 -0.000 0.000 0.250 154 R C 0.901 177.199 176.300 -0.003 0.000 0.909 154 R CA 1.032 57.128 56.100 -0.006 0.000 1.050 154 R CB 0.590 30.867 30.300 -0.037 0.000 1.256 154 R HN 1.035 nan 8.270 nan 0.000 0.550 155 I N 0.819 121.392 120.570 0.006 0.000 2.569 155 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 155 I C -0.356 175.768 176.117 0.012 0.000 1.088 155 I CA -1.234 60.073 61.300 0.011 0.000 1.047 155 I CB 2.158 40.164 38.000 0.010 0.000 1.237 155 I HN -0.118 nan 8.210 nan 0.000 0.421 156 L N 3.352 124.584 121.223 0.015 0.000 2.333 156 L HA 0.567 4.907 4.340 -0.000 0.000 0.280 156 L C -0.286 176.590 176.870 0.009 0.000 1.004 156 L CA -0.524 54.321 54.840 0.009 0.000 0.820 156 L CB 1.812 43.881 42.059 0.016 0.000 1.247 156 L HN 0.723 nan 8.230 nan 0.000 0.416 157 N N 2.643 121.342 118.700 -0.001 0.000 2.439 157 N HA 0.409 5.149 4.740 -0.000 0.000 0.249 157 N C -1.223 174.284 175.510 -0.006 0.000 1.003 157 N CA -0.269 52.779 53.050 -0.002 0.000 0.942 157 N CB 1.325 39.804 38.487 -0.014 0.000 1.115 157 N HN 0.249 nan 8.380 nan 0.000 0.505 158 V N 3.558 123.476 119.914 0.007 0.000 2.384 158 V HA 0.452 4.572 4.120 -0.000 0.000 0.287 158 V C -0.283 175.818 176.094 0.012 0.000 1.020 158 V CA -0.917 61.389 62.300 0.010 0.000 0.850 158 V CB 1.147 32.983 31.823 0.022 0.000 0.987 158 V HN 0.641 nan 8.190 nan 0.000 0.436 159 N N 2.574 121.276 118.700 0.004 0.000 2.361 159 N HA 0.737 5.477 4.740 -0.000 0.000 0.302 159 N C -1.143 174.376 175.510 0.015 0.000 1.074 159 N CA -0.426 52.629 53.050 0.008 0.000 0.850 159 N CB 2.408 40.892 38.487 -0.005 0.000 1.228 159 N HN 0.459 nan 8.380 nan 0.000 0.491 160 V N 3.057 122.979 119.914 0.013 0.000 2.540 160 V HA 0.542 4.662 4.120 -0.000 0.000 0.302 160 V C -2.198 173.891 176.094 -0.008 0.000 1.035 160 V CA -1.761 60.545 62.300 0.010 0.000 0.873 160 V CB 1.933 33.767 31.823 0.017 0.000 0.992 160 V HN 0.624 nan 8.190 nan 0.000 0.428 161 P HA 0.155 nan 4.420 nan 0.000 0.275 161 P C -0.728 176.541 177.300 -0.051 0.000 1.228 161 P CA -0.296 62.786 63.100 -0.029 0.000 0.786 161 P CB 0.702 32.385 31.700 -0.029 0.000 0.927 162 D N 2.297 122.669 120.400 -0.047 0.000 2.455 162 D HA 0.312 4.952 4.640 -0.000 0.000 0.234 162 D C -0.864 175.414 176.300 -0.035 0.000 1.224 162 D CA 0.424 54.423 54.000 -0.001 0.000 0.999 162 D CB -0.795 39.996 40.800 -0.014 0.000 1.072 162 D HN 0.045 nan 8.370 nan 0.000 0.514 163 L N 4.282 125.337 121.223 -0.279 0.000 2.518 163 L HA 0.460 4.800 4.340 -0.000 0.000 0.257 163 L C -2.295 174.010 176.870 -0.941 0.000 0.980 163 L CA -1.958 52.555 54.840 -0.545 0.000 0.837 163 L CB 2.414 44.319 42.059 -0.257 0.000 1.410 163 L HN 0.088 nan 8.230 nan 0.000 0.410 164 P HA 0.094 nan 4.420 nan 0.000 0.272 164 P C 1.069 178.235 177.300 -0.224 0.000 1.230 164 P CA -0.250 62.585 63.100 -0.443 0.000 0.788 164 P CB 0.979 32.577 31.700 -0.170 0.000 0.949 165 L N 1.990 123.148 121.223 -0.109 0.000 2.012 165 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 165 L C 2.376 179.199 176.870 -0.078 0.000 1.073 165 L CA 2.538 57.335 54.840 -0.072 0.000 0.748 165 L CB -1.081 40.962 42.059 -0.025 0.000 0.891 165 L HN 0.420 nan 8.230 nan 0.000 0.431 166 A N -0.875 121.906 122.820 -0.065 0.000 1.986 166 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 166 A C 2.003 179.537 177.584 -0.083 0.000 1.171 166 A CA 1.893 53.893 52.037 -0.061 0.000 0.640 166 A CB -0.485 18.488 19.000 -0.045 0.000 0.811 166 A HN 0.646 nan 8.150 nan 0.000 0.451 167 Q N -0.835 118.901 119.800 -0.108 0.000 2.403 167 Q HA 0.173 4.513 4.340 -0.000 0.000 0.203 167 Q C -0.426 175.484 176.000 -0.151 0.000 0.932 167 Q CA -0.239 55.491 55.803 -0.122 0.000 0.945 167 Q CB 0.307 28.970 28.738 -0.125 0.000 1.045 167 Q HN 0.411 nan 8.270 nan 0.000 0.511 168 V N 1.702 121.526 119.914 -0.151 0.000 2.488 168 V HA 0.011 4.130 4.120 -0.000 0.000 0.277 168 V C 0.888 176.850 176.094 -0.220 0.000 1.046 168 V CA 0.228 62.423 62.300 -0.174 0.000 0.986 168 V CB 1.341 33.092 31.823 -0.121 0.000 0.989 168 V HN 0.235 nan 8.190 nan 0.000 0.475 169 K N 3.314 123.473 120.400 -0.401 0.000 2.076 169 K HA 0.262 4.582 4.320 -0.000 0.000 0.204 169 K C 1.000 177.390 176.600 -0.351 0.000 1.051 169 K CA 1.071 57.031 56.287 -0.546 0.000 0.949 169 K CB 0.171 32.000 32.500 -1.118 0.000 0.726 169 K HN 0.895 nan 8.250 nan 0.000 0.443 170 G N 0.022 108.688 108.800 -0.223 0.000 2.498 170 G HA2 0.201 4.161 3.960 -0.000 0.000 0.181 170 G HA3 0.201 4.161 3.960 -0.000 0.000 0.181 170 G C -1.524 173.539 174.900 0.272 0.000 1.169 170 G CA -0.727 44.443 45.100 0.117 0.000 0.992 170 G HN -0.073 nan 8.290 nan 0.000 0.490 171 I N 0.443 121.157 120.570 0.240 0.000 2.750 171 I HA 0.859 5.029 4.170 -0.000 0.000 0.308 171 I C 0.139 176.300 176.117 0.073 0.000 1.016 171 I CA -0.768 60.622 61.300 0.150 0.000 1.098 171 I CB 1.674 39.714 38.000 0.067 0.000 1.279 171 I HN 0.632 nan 8.210 nan 0.000 0.454 172 R N 1.155 121.644 120.500 -0.018 0.000 2.533 172 R HA 0.591 4.931 4.340 -0.000 0.000 0.288 172 R C -1.565 174.691 176.300 -0.073 0.000 1.039 172 R CA -0.620 55.408 56.100 -0.119 0.000 0.909 172 R CB 2.369 32.514 30.300 -0.257 0.000 1.195 172 R HN 0.582 nan 8.270 nan 0.000 0.438 173 V N 3.225 123.099 119.914 -0.067 0.000 2.508 173 V HA 0.197 4.317 4.120 -0.000 0.000 0.281 173 V C 0.836 176.886 176.094 -0.072 0.000 1.041 173 V CA 0.008 62.273 62.300 -0.057 0.000 1.016 173 V CB 0.803 32.598 31.823 -0.048 0.000 0.984 173 V HN 0.944 nan 8.190 nan 0.000 0.478 174 T N 3.052 117.563 114.554 -0.071 0.000 2.858 174 T HA 0.849 5.199 4.350 -0.000 0.000 0.285 174 T C -0.479 174.173 174.700 -0.080 0.000 1.052 174 T CA -1.148 60.903 62.100 -0.082 0.000 1.009 174 T CB 2.208 71.020 68.868 -0.094 0.000 1.241 174 T HN 0.781 nan 8.240 nan 0.000 0.542 175 R N -1.170 119.278 120.500 -0.086 0.000 2.888 175 R HA 0.786 5.126 4.340 -0.000 0.000 0.266 175 R C -1.060 175.173 176.300 -0.111 0.000 1.020 175 R CA -0.926 55.124 56.100 -0.084 0.000 0.963 175 R CB 0.591 30.852 30.300 -0.065 0.000 1.197 175 R HN 0.672 nan 8.270 nan 0.000 0.481 176 C N 2.254 121.491 119.300 -0.106 0.000 2.585 176 C HA 0.466 4.926 4.460 -0.000 0.000 0.406 176 C C 1.438 176.348 174.990 -0.132 0.000 1.312 176 C CA 0.129 59.053 59.018 -0.156 0.000 1.924 176 C CB 0.194 27.871 27.740 -0.105 0.000 2.578 176 C HN 0.878 nan 8.230 nan 0.000 0.580 177 G N 2.793 111.449 108.800 -0.241 0.000 2.583 177 G HA2 0.516 4.476 3.960 -0.000 0.000 0.275 177 G HA3 0.516 4.476 3.960 -0.000 0.000 0.275 177 G C -0.210 174.797 174.900 0.177 0.000 1.342 177 G CA 0.201 45.313 45.100 0.020 0.000 1.030 177 G HN 1.068 nan 8.290 nan 0.000 0.520 178 S N -2.004 113.902 115.700 0.342 0.000 2.570 178 S HA 0.755 5.225 4.470 -0.000 0.000 0.270 178 S C -0.714 174.044 174.600 0.264 0.000 1.149 178 S CA -1.034 57.326 58.200 0.267 0.000 0.837 178 S CB 2.397 65.727 63.200 0.217 0.000 1.124 178 S HN 0.745 nan 8.310 nan 0.000 0.465 179 R N -0.262 120.349 120.500 0.185 0.000 2.919 179 R HA 0.550 4.890 4.340 -0.000 0.000 0.260 179 R C -0.772 175.523 176.300 -0.008 0.000 1.067 179 R CA -0.909 55.248 56.100 0.096 0.000 1.003 179 R CB 0.815 31.183 30.300 0.113 0.000 1.192 179 R HN 0.756 nan 8.270 nan 0.000 0.488 180 H N 0.678 119.783 119.070 0.058 0.000 2.757 180 H HA 0.086 4.642 4.556 -0.000 0.000 0.370 180 H C -1.954 173.364 175.328 -0.016 0.000 1.172 180 H CA -0.800 55.218 56.048 -0.050 0.000 1.426 180 H CB 0.211 29.941 29.762 -0.053 0.000 1.438 180 H HN 0.234 nan 8.280 nan 0.000 0.612 181 P HA 0.000 nan 4.420 nan 0.000 0.262 181 P C -0.977 176.364 177.300 0.068 0.000 1.182 181 P CA 0.142 63.280 63.100 0.064 0.000 0.761 181 P CB 0.395 32.115 31.700 0.032 0.000 0.795 182 A N 2.639 125.498 122.820 0.065 0.000 2.425 182 A HA 0.199 4.519 4.320 -0.000 0.000 0.249 182 A C 0.824 178.428 177.584 0.033 0.000 1.084 182 A CA 0.354 52.420 52.037 0.049 0.000 0.781 182 A CB 0.004 19.028 19.000 0.041 0.000 1.019 182 A HN 0.565 nan 8.150 nan 0.000 0.490 183 D N -0.077 120.340 120.400 0.028 0.000 2.331 183 D HA 0.139 4.779 4.640 -0.000 0.000 0.300 183 D C -0.043 176.271 176.300 0.024 0.000 1.090 183 D CA 0.639 54.651 54.000 0.020 0.000 0.905 183 D CB 0.260 41.068 40.800 0.014 0.000 1.600 183 D HN 0.520 nan 8.370 nan 0.000 0.511 184 K N 0.498 120.917 120.400 0.032 0.000 2.185 184 K HA 0.599 4.919 4.320 -0.000 0.000 0.269 184 K C -1.125 175.516 176.600 0.067 0.000 0.987 184 K CA -0.634 55.679 56.287 0.043 0.000 0.865 184 K CB 2.892 35.414 32.500 0.037 0.000 1.090 184 K HN -0.196 nan 8.250 nan 0.000 0.450 185 V N 3.649 123.617 119.914 0.090 0.000 2.487 185 V HA 0.297 4.417 4.120 -0.000 0.000 0.298 185 V C -0.523 175.672 176.094 0.168 0.000 1.028 185 V CA -0.896 61.491 62.300 0.145 0.000 0.860 185 V CB 1.807 33.723 31.823 0.155 0.000 0.991 185 V HN 0.552 nan 8.190 nan 0.000 0.427 186 I N 6.579 127.278 120.570 0.215 0.000 2.282 186 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 186 I C -2.143 174.127 176.117 0.255 0.000 1.090 186 I CA -2.259 59.153 61.300 0.188 0.000 1.231 186 I CB 0.540 38.602 38.000 0.104 0.000 1.434 186 I HN 0.607 nan 8.210 nan 0.000 0.487 187 P HA 0.333 nan 4.420 nan 0.000 0.276 187 P C -0.723 176.597 177.300 0.033 0.000 1.235 187 P CA -0.271 62.837 63.100 0.014 0.000 0.772 187 P CB 0.781 32.466 31.700 -0.025 0.000 0.871 188 Q N 1.284 121.093 119.800 0.015 0.000 2.356 188 Q HA 0.311 4.651 4.340 -0.000 0.000 0.270 188 Q C -0.461 175.515 176.000 -0.040 0.000 1.058 188 Q CA -0.714 55.116 55.803 0.045 0.000 0.802 188 Q CB 2.553 31.410 28.738 0.198 0.000 1.303 188 Q HN 0.436 nan 8.270 nan 0.000 0.444 189 E N 2.042 122.225 120.200 -0.028 0.000 2.313 189 E HA 0.021 4.371 4.350 -0.000 0.000 0.276 189 E C -0.681 175.908 176.600 -0.019 0.000 1.031 189 E CA -0.304 56.071 56.400 -0.041 0.000 0.857 189 E CB 0.875 30.558 29.700 -0.028 0.000 1.040 189 E HN 0.504 nan 8.360 nan 0.000 0.408 190 D N 2.980 123.363 120.400 -0.030 0.000 2.433 190 D HA 0.065 4.705 4.640 -0.000 0.000 0.255 190 D C -1.906 174.388 176.300 -0.009 0.000 1.226 190 D CA -1.708 52.283 54.000 -0.015 0.000 1.015 190 D CB -0.014 40.772 40.800 -0.024 0.000 1.091 190 D HN 0.069 nan 8.370 nan 0.000 0.527 191 P HA 0.032 nan 4.420 nan 0.000 0.231 191 P C 0.631 177.928 177.300 -0.005 0.000 1.158 191 P CA 0.839 63.937 63.100 -0.003 0.000 0.763 191 P CB 0.208 31.907 31.700 -0.000 0.000 0.805 192 R N -1.756 118.739 120.500 -0.008 0.000 2.472 192 R HA 0.387 4.727 4.340 -0.000 0.000 0.279 192 R C 1.293 177.587 176.300 -0.010 0.000 0.953 192 R CA 0.620 56.715 56.100 -0.008 0.000 1.088 192 R CB -0.344 29.951 30.300 -0.008 0.000 1.197 192 R HN 0.117 nan 8.270 nan 0.000 0.536 193 G N 0.108 108.900 108.800 -0.013 0.000 2.176 193 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.253 193 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.253 193 G C -0.301 174.585 174.900 -0.023 0.000 0.979 193 G CA 0.149 45.240 45.100 -0.015 0.000 0.641 193 G HN 0.437 nan 8.290 nan 0.000 0.530 194 N N 0.682 119.366 118.700 -0.027 0.000 2.503 194 N HA 0.520 5.260 4.740 -0.000 0.000 0.267 194 N C -0.062 175.402 175.510 -0.076 0.000 1.214 194 N CA 0.603 53.633 53.050 -0.035 0.000 0.959 194 N CB 0.722 39.193 38.487 -0.026 0.000 1.142 194 N HN 0.131 nan 8.380 nan 0.000 0.455 195 T N 1.728 116.217 114.554 -0.109 0.000 2.767 195 T HA 0.439 4.789 4.350 -0.000 0.000 0.284 195 T C -0.512 173.919 174.700 -0.448 0.000 0.973 195 T CA -0.567 61.371 62.100 -0.270 0.000 0.996 195 T CB 0.415 69.110 68.868 -0.287 0.000 0.927 195 T HN 0.068 nan 8.240 nan 0.000 0.456 196 L N 3.085 124.018 121.223 -0.483 0.000 2.330 196 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 196 L C -0.870 175.627 176.870 -0.622 0.000 1.013 196 L CA -1.180 53.387 54.840 -0.455 0.000 0.816 196 L CB 0.954 42.865 42.059 -0.245 0.000 1.287 196 L HN 0.628 nan 8.230 nan 0.000 0.435 197 Y N -0.540 119.674 120.300 -0.143 0.000 2.391 197 Y HA 0.451 5.001 4.550 -0.000 0.000 0.341 197 Y C -0.931 174.868 175.900 -0.169 0.000 0.965 197 Y CA -0.570 57.489 58.100 -0.069 0.000 1.067 197 Y CB 1.447 39.886 38.460 -0.035 0.000 1.199 197 Y HN 0.454 nan 8.280 nan 0.000 0.450 198 W N 2.727 124.098 121.300 0.118 0.000 2.469 198 W HA 0.621 5.281 4.660 -0.000 0.000 0.320 198 W C -0.360 176.196 176.519 0.061 0.000 1.086 198 W CA -0.741 56.643 57.345 0.066 0.000 1.211 198 W CB 0.972 30.450 29.460 0.031 0.000 1.298 198 W HN 0.188 nan 8.180 nan 0.000 0.525 199 I N 3.295 124.016 120.570 0.251 0.000 2.710 199 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 199 I C 1.123 177.336 176.117 0.160 0.000 1.181 199 I CA -0.197 61.193 61.300 0.150 0.000 1.430 199 I CB -0.315 37.726 38.000 0.069 0.000 1.367 199 I HN 0.676 nan 8.210 nan 0.000 0.577 200 G N 6.025 114.886 108.800 0.101 0.000 2.537 200 G HA2 0.647 4.607 3.960 -0.000 0.000 0.297 200 G HA3 0.647 4.607 3.960 -0.000 0.000 0.297 200 G C -2.511 172.415 174.900 0.043 0.000 1.310 200 G CA -0.883 44.261 45.100 0.074 0.000 1.027 200 G HN 0.629 nan 8.290 nan 0.000 0.505 201 P HA 0.256 nan 4.420 nan 0.000 0.271 201 P C -2.233 175.083 177.300 0.026 0.000 1.218 201 P CA -0.920 62.193 63.100 0.023 0.000 0.780 201 P CB 0.181 31.890 31.700 0.014 0.000 0.901 202 P HA 0.114 nan 4.420 nan 0.000 0.271 202 P C 0.521 177.851 177.300 0.049 0.000 1.244 202 P CA -0.018 63.109 63.100 0.045 0.000 0.793 202 P CB 0.196 31.936 31.700 0.067 0.000 0.984 203 G N 0.034 108.875 108.800 0.069 0.000 2.634 203 G HA2 0.089 4.049 3.960 -0.000 0.000 0.255 203 G HA3 0.089 4.049 3.960 -0.000 0.000 0.255 203 G C -0.407 174.542 174.900 0.082 0.000 1.205 203 G CA -0.323 44.828 45.100 0.085 0.000 0.884 203 G HN 0.393 nan 8.290 nan 0.000 0.549 204 D N 0.171 120.638 120.400 0.112 0.000 2.478 204 D HA 0.074 4.714 4.640 -0.000 0.000 0.234 204 D C 0.735 177.094 176.300 0.098 0.000 1.154 204 D CA 0.583 54.649 54.000 0.110 0.000 0.874 204 D CB 0.622 41.523 40.800 0.167 0.000 1.198 204 D HN 0.198 nan 8.370 nan 0.000 0.455 205 K N 1.676 122.054 120.400 -0.038 0.000 2.489 205 K HA -0.084 4.236 4.320 -0.000 0.000 0.278 205 K C -0.001 176.586 176.600 -0.021 0.000 1.000 205 K CA 0.231 56.426 56.287 -0.153 0.000 1.012 205 K CB 0.682 32.964 32.500 -0.363 0.000 0.903 205 K HN 0.483 nan 8.250 nan 0.000 0.485 206 Y N 1.534 121.713 120.300 -0.203 0.000 2.740 206 Y HA 0.086 4.636 4.550 -0.000 0.000 0.257 206 Y C 0.034 175.866 175.900 -0.113 0.000 1.064 206 Y CA 0.250 58.175 58.100 -0.293 0.000 1.351 206 Y CB 0.419 38.542 38.460 -0.563 0.000 1.439 206 Y HN 0.574 nan 8.280 nan 0.000 0.488 207 D N 1.201 121.449 120.400 -0.254 0.000 2.412 207 D HA 0.512 5.151 4.640 -0.000 0.000 0.224 207 D C -0.575 175.747 176.300 0.037 0.000 1.093 207 D CA 0.169 54.026 54.000 -0.239 0.000 0.850 207 D CB 0.942 41.643 40.800 -0.166 0.000 1.046 207 D HN 0.400 nan 8.370 nan 0.000 0.507 208 A N 3.255 126.079 122.820 0.008 0.000 2.579 208 A HA 0.541 4.861 4.320 -0.000 0.000 0.254 208 A C 0.780 178.394 177.584 0.051 0.000 0.873 208 A CA -0.168 51.955 52.037 0.142 0.000 1.106 208 A CB 0.122 19.173 19.000 0.084 0.000 1.222 208 A HN 0.508 nan 8.150 nan 0.000 0.470 209 G N 0.357 109.153 108.800 -0.006 0.000 2.651 209 G HA2 0.419 4.379 3.960 -0.000 0.000 0.260 209 G HA3 0.419 4.379 3.960 -0.000 0.000 0.260 209 G C -0.754 174.140 174.900 -0.010 0.000 1.216 209 G CA -0.787 44.301 45.100 -0.021 0.000 0.913 209 G HN 0.070 nan 8.290 nan 0.000 0.535 210 P HA -0.235 nan 4.420 nan 0.000 0.227 210 P C 1.034 178.305 177.300 -0.047 0.000 1.141 210 P CA 2.083 65.163 63.100 -0.032 0.000 0.964 210 P CB -0.027 31.651 31.700 -0.036 0.000 0.784 211 D N -2.371 118.000 120.400 -0.049 0.000 2.344 211 D HA 0.031 4.671 4.640 -0.000 0.000 0.242 211 D C 0.260 176.521 176.300 -0.064 0.000 1.159 211 D CA 0.272 54.235 54.000 -0.061 0.000 0.859 211 D CB -0.911 39.855 40.800 -0.056 0.000 0.925 211 D HN 0.098 nan 8.370 nan 0.000 0.510 212 T N 0.714 115.237 114.554 -0.053 0.000 2.925 212 T HA 0.153 4.503 4.350 -0.000 0.000 0.285 212 T C 0.785 175.434 174.700 -0.085 0.000 1.021 212 T CA -0.582 61.483 62.100 -0.058 0.000 1.042 212 T CB 1.769 70.641 68.868 0.007 0.000 1.037 212 T HN 0.044 nan 8.240 nan 0.000 0.481 213 D N 2.075 122.369 120.400 -0.176 0.000 2.117 213 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 213 D C 1.616 177.824 176.300 -0.154 0.000 0.987 213 D CA 1.576 55.451 54.000 -0.209 0.000 0.829 213 D CB -0.499 40.127 40.800 -0.289 0.000 0.961 213 D HN 0.505 nan 8.370 nan 0.000 0.460 214 F N 1.684 121.630 119.950 -0.007 0.000 2.091 214 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 214 F C 2.890 178.690 175.800 -0.001 0.000 1.103 214 F CA 1.087 59.086 58.000 -0.002 0.000 1.228 214 F CB -1.170 37.827 39.000 -0.004 0.000 0.984 214 F HN 0.115 nan 8.300 nan 0.000 0.477 215 A N 0.209 123.136 122.820 0.178 0.000 1.865 215 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 215 A C 2.480 180.111 177.584 0.079 0.000 1.191 215 A CA 2.189 54.285 52.037 0.098 0.000 0.623 215 A CB -1.444 17.582 19.000 0.044 0.000 0.826 215 A HN 0.327 nan 8.150 nan 0.000 0.444 216 A N -0.645 122.198 122.820 0.039 0.000 1.883 216 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 216 A C 2.240 179.914 177.584 0.149 0.000 1.186 216 A CA 2.049 54.114 52.037 0.047 0.000 0.624 216 A CB -1.058 17.927 19.000 -0.025 0.000 0.822 216 A HN 0.480 nan 8.150 nan 0.000 0.444 217 V N 0.485 120.460 119.914 0.103 0.000 2.427 217 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 217 V C 2.007 178.157 176.094 0.093 0.000 1.051 217 V CA 2.176 64.532 62.300 0.094 0.000 1.048 217 V CB -0.767 31.101 31.823 0.074 0.000 0.666 217 V HN 0.482 nan 8.190 nan 0.000 0.456 218 D N -0.018 120.444 120.400 0.104 0.000 2.224 218 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 218 D C 1.984 178.331 176.300 0.078 0.000 0.965 218 D CA 0.892 54.940 54.000 0.079 0.000 0.852 218 D CB -0.041 40.805 40.800 0.075 0.000 0.947 218 D HN 0.554 nan 8.370 nan 0.000 0.494 219 E N -0.491 119.785 120.200 0.126 0.000 2.479 219 E HA 0.237 4.587 4.350 -0.000 0.000 0.193 219 E C 0.757 177.422 176.600 0.109 0.000 1.049 219 E CA 0.088 56.582 56.400 0.156 0.000 0.870 219 E CB 0.503 30.355 29.700 0.253 0.000 0.944 219 E HN 0.185 nan 8.360 nan 0.000 0.492 220 G N 1.073 109.911 108.800 0.064 0.000 2.204 220 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 220 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 220 G C -0.526 174.283 174.900 -0.152 0.000 1.062 220 G CA -0.134 44.929 45.100 -0.062 0.000 0.798 220 G HN 0.228 nan 8.290 nan 0.000 0.496 221 Y N -1.564 118.724 120.300 -0.019 0.000 2.549 221 Y HA 0.584 5.134 4.550 -0.000 0.000 0.339 221 Y C 0.902 176.790 175.900 -0.020 0.000 1.053 221 Y CA -1.210 56.878 58.100 -0.020 0.000 1.105 221 Y CB 1.850 40.300 38.460 -0.016 0.000 1.258 221 Y HN 0.075 nan 8.280 nan 0.000 0.478 222 V N 2.005 122.013 119.914 0.157 0.000 2.521 222 V HA 0.060 4.180 4.120 -0.000 0.000 0.286 222 V C 0.204 176.348 176.094 0.083 0.000 1.034 222 V CA -0.170 62.184 62.300 0.089 0.000 1.045 222 V CB 0.955 32.814 31.823 0.059 0.000 0.974 222 V HN 0.750 nan 8.190 nan 0.000 0.480 223 S N 5.311 121.035 115.700 0.040 0.000 2.513 223 S HA 0.511 4.981 4.470 -0.000 0.000 0.276 223 S C -0.658 173.937 174.600 -0.008 0.000 1.254 223 S CA -0.566 57.633 58.200 -0.001 0.000 1.053 223 S CB 1.105 64.288 63.200 -0.030 0.000 0.958 223 S HN 0.487 nan 8.310 nan 0.000 0.491 224 V N 5.028 124.931 119.914 -0.019 0.000 2.349 224 V HA 0.470 4.590 4.120 -0.000 0.000 0.284 224 V C 0.256 176.329 176.094 -0.035 0.000 1.014 224 V CA -0.627 61.663 62.300 -0.017 0.000 0.826 224 V CB 1.277 33.096 31.823 -0.008 0.000 1.009 224 V HN 0.965 nan 8.190 nan 0.000 0.431 225 T N 7.140 121.670 114.554 -0.039 0.000 2.786 225 T HA 0.552 4.902 4.350 -0.000 0.000 0.283 225 T C -2.791 171.886 174.700 -0.038 0.000 0.992 225 T CA -2.118 59.952 62.100 -0.050 0.000 0.954 225 T CB 1.835 70.660 68.868 -0.072 0.000 0.934 225 T HN 0.438 nan 8.240 nan 0.000 0.440 226 P HA 0.417 nan 4.420 nan 0.000 0.280 226 P C -0.900 176.376 177.300 -0.041 0.000 1.244 226 P CA -0.473 62.606 63.100 -0.036 0.000 0.784 226 P CB 0.989 32.661 31.700 -0.046 0.000 0.913 227 L N 3.475 124.693 121.223 -0.008 0.000 2.333 227 L HA 0.575 4.915 4.340 -0.000 0.000 0.263 227 L C 0.480 177.421 176.870 0.118 0.000 1.014 227 L CA -0.885 53.980 54.840 0.042 0.000 0.820 227 L CB 1.977 44.062 42.059 0.043 0.000 1.352 227 L HN 0.612 nan 8.230 nan 0.000 0.421 228 H N -0.331 118.730 119.070 -0.016 0.000 2.959 228 H HA 0.458 5.014 4.556 -0.000 0.000 0.296 228 H C -0.940 174.381 175.328 -0.011 0.000 1.421 228 H CA -0.985 55.055 56.048 -0.013 0.000 1.206 228 H CB 1.842 31.604 29.762 0.000 0.000 1.891 228 H HN 0.177 nan 8.280 nan 0.000 0.573 229 V N 0.103 119.898 119.914 -0.199 0.000 3.346 229 V HA 0.100 4.220 4.120 -0.000 0.000 0.309 229 V C -0.380 175.539 176.094 -0.291 0.000 1.457 229 V CA 0.444 62.632 62.300 -0.186 0.000 1.069 229 V CB -0.090 31.692 31.823 -0.068 0.000 0.944 229 V HN 0.764 nan 8.190 nan 0.000 0.449 230 D N 0.648 120.695 120.400 -0.590 0.000 2.479 230 D HA 0.193 4.833 4.640 -0.000 0.000 0.218 230 D C 1.045 177.132 176.300 -0.355 0.000 1.131 230 D CA -0.200 53.573 54.000 -0.377 0.000 0.916 230 D CB 0.573 41.245 40.800 -0.212 0.000 1.022 230 D HN 0.246 nan 8.370 nan 0.000 0.515 231 L N 2.360 123.452 121.223 -0.218 0.000 2.675 231 L HA 0.037 4.377 4.340 -0.000 0.000 0.238 231 L C 0.652 177.429 176.870 -0.156 0.000 1.155 231 L CA 0.302 55.047 54.840 -0.157 0.000 0.881 231 L CB -0.761 41.230 42.059 -0.114 0.000 1.008 231 L HN 0.281 nan 8.230 nan 0.000 0.443 232 T N 1.469 115.887 114.554 -0.228 0.000 2.871 232 T HA 0.128 4.478 4.350 -0.000 0.000 0.296 232 T C 0.842 175.306 174.700 -0.394 0.000 0.998 232 T CA -0.114 61.766 62.100 -0.366 0.000 1.162 232 T CB 1.212 69.686 68.868 -0.657 0.000 0.947 232 T HN 0.323 nan 8.240 nan 0.000 0.536 233 A N 3.563 126.249 122.820 -0.223 0.000 3.091 233 A HA 0.234 4.554 4.320 -0.000 0.000 0.264 233 A C 1.086 178.637 177.584 -0.055 0.000 1.673 233 A CA -0.347 51.628 52.037 -0.104 0.000 1.362 233 A CB -0.819 18.152 19.000 -0.049 0.000 1.137 233 A HN 1.067 nan 8.150 nan 0.000 0.617 234 H N 0.883 119.989 119.070 0.059 0.000 2.394 234 H HA -0.197 4.359 4.556 -0.000 0.000 0.297 234 H C 2.373 177.748 175.328 0.078 0.000 1.113 234 H CA 2.311 58.399 56.048 0.067 0.000 1.277 234 H CB 0.197 29.984 29.762 0.042 0.000 1.370 234 H HN 0.736 nan 8.280 nan 0.000 0.506 235 S N -0.362 115.441 115.700 0.172 0.000 2.650 235 S HA 0.232 4.702 4.470 -0.000 0.000 0.219 235 S C 1.743 176.404 174.600 0.102 0.000 0.960 235 S CA 0.226 58.500 58.200 0.123 0.000 0.925 235 S CB 0.320 63.573 63.200 0.088 0.000 0.775 235 S HN 0.461 nan 8.310 nan 0.000 0.525 236 A N 0.459 123.340 122.820 0.102 0.000 2.252 236 A HA 0.190 4.510 4.320 -0.000 0.000 0.213 236 A C 1.795 179.434 177.584 0.091 0.000 1.188 236 A CA 0.156 52.233 52.037 0.067 0.000 0.863 236 A CB -0.796 18.216 19.000 0.019 0.000 0.893 236 A HN 0.664 nan 8.150 nan 0.000 0.495 237 H N 1.364 120.465 119.070 0.052 0.000 2.255 237 H HA -0.212 4.344 4.556 -0.000 0.000 0.290 237 H C 1.172 176.539 175.328 0.065 0.000 1.087 237 H CA 2.452 58.538 56.048 0.062 0.000 1.213 237 H CB -0.072 29.739 29.762 0.081 0.000 1.349 237 H HN 0.391 nan 8.280 nan 0.000 0.487 238 D N -0.006 120.527 120.400 0.221 0.000 2.123 238 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 238 D C 2.566 178.906 176.300 0.067 0.000 0.992 238 D CA 1.096 55.184 54.000 0.146 0.000 0.833 238 D CB -0.434 40.455 40.800 0.148 0.000 0.954 238 D HN 0.225 nan 8.370 nan 0.000 0.455 239 V N 0.471 120.423 119.914 0.063 0.000 2.343 239 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 239 V C 2.611 178.754 176.094 0.081 0.000 1.051 239 V CA 0.991 63.329 62.300 0.063 0.000 1.036 239 V CB -0.310 31.536 31.823 0.039 0.000 0.654 239 V HN 0.062 nan 8.190 nan 0.000 0.451 240 V N -0.648 119.286 119.914 0.034 0.000 2.358 240 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 240 V C 2.647 178.810 176.094 0.114 0.000 1.047 240 V CA 2.287 64.629 62.300 0.069 0.000 1.035 240 V CB -0.500 31.316 31.823 -0.013 0.000 0.658 240 V HN 0.608 nan 8.190 nan 0.000 0.452 241 S N -0.410 115.271 115.700 -0.032 0.000 2.382 241 S HA -0.223 4.247 4.470 -0.000 0.000 0.228 241 S C 1.726 176.353 174.600 0.044 0.000 1.027 241 S CA 1.805 59.985 58.200 -0.034 0.000 0.991 241 S CB -0.379 62.749 63.200 -0.121 0.000 0.823 241 S HN 0.637 nan 8.310 nan 0.000 0.469 242 D N -0.138 120.309 120.400 0.078 0.000 2.149 242 D HA -0.050 4.590 4.640 -0.000 0.000 0.201 242 D C 1.299 177.664 176.300 0.109 0.000 0.972 242 D CA 0.820 54.870 54.000 0.083 0.000 0.835 242 D CB -0.485 40.366 40.800 0.086 0.000 0.966 242 D HN 0.644 nan 8.370 nan 0.000 0.476 243 W N 1.284 122.574 121.300 -0.016 0.000 2.333 243 W HA -0.224 4.436 4.660 -0.000 0.000 0.316 243 W C 1.811 178.321 176.519 -0.014 0.000 1.215 243 W CA 0.956 58.293 57.345 -0.013 0.000 1.278 243 W CB -0.526 28.923 29.460 -0.017 0.000 1.154 243 W HN -0.095 nan 8.180 nan 0.000 0.486 244 L N 1.358 122.513 121.223 -0.113 0.000 2.021 244 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 244 L C 2.127 178.821 176.870 -0.293 0.000 1.074 244 L CA 2.469 57.113 54.840 -0.326 0.000 0.760 244 L CB -1.585 40.429 42.059 -0.074 0.000 0.889 244 L HN 0.034 nan 8.230 nan 0.000 0.433 245 D N -1.806 118.507 120.400 -0.145 0.000 2.097 245 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 245 D C 2.390 178.609 176.300 -0.136 0.000 0.989 245 D CA 1.430 55.370 54.000 -0.101 0.000 0.827 245 D CB -0.282 40.500 40.800 -0.030 0.000 0.966 245 D HN 0.241 nan 8.370 nan 0.000 0.456 246 S N 0.065 115.674 115.700 -0.151 0.000 2.400 246 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 246 S C 1.791 176.267 174.600 -0.206 0.000 1.025 246 S CA 1.295 59.415 58.200 -0.134 0.000 0.993 246 S CB -0.023 63.133 63.200 -0.073 0.000 0.808 246 S HN 0.208 nan 8.310 nan 0.000 0.478 247 V N -1.640 118.039 119.914 -0.392 0.000 3.444 247 V HA 0.555 4.675 4.120 -0.000 0.000 0.308 247 V C 1.138 177.058 176.094 -0.290 0.000 1.371 247 V CA 0.243 62.321 62.300 -0.371 0.000 1.141 247 V CB -0.824 30.650 31.823 -0.582 0.000 1.037 247 V HN 0.480 nan 8.190 nan 0.000 0.433 248 G N 0.730 109.386 108.800 -0.239 0.000 2.356 248 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.296 248 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.296 248 G C 0.000 174.780 174.900 -0.200 0.000 1.022 248 G CA 0.537 45.528 45.100 -0.182 0.000 0.961 248 G HN 0.843 nan 8.290 nan 0.000 0.510 249 V N -0.254 119.510 119.914 -0.250 0.000 2.394 249 V HA 0.689 4.809 4.120 -0.000 0.000 0.282 249 V C 1.568 177.571 176.094 -0.151 0.000 1.031 249 V CA 0.904 63.081 62.300 -0.205 0.000 0.881 249 V CB 1.043 32.718 31.823 -0.247 0.000 0.982 249 V HN 1.857 nan 8.190 nan 0.000 0.451 250 G N 3.761 112.493 108.800 -0.113 0.000 2.179 250 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 250 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 250 G C 0.327 175.179 174.900 -0.079 0.000 0.977 250 G CA 0.447 45.499 45.100 -0.081 0.000 0.641 250 G HN 0.991 nan 8.290 nan 0.000 0.533 251 T N -1.509 112.981 114.554 -0.107 0.000 2.883 251 T HA 0.604 4.954 4.350 -0.000 0.000 0.296 251 T C 0.838 175.401 174.700 -0.228 0.000 1.117 251 T CA 0.128 62.164 62.100 -0.105 0.000 1.006 251 T CB 1.674 70.527 68.868 -0.025 0.000 1.191 251 T HN 0.092 nan 8.240 nan 0.000 0.508 252 Q N 0.774 120.335 119.800 -0.398 0.000 2.408 252 Q HA 0.171 4.511 4.340 -0.000 0.000 0.205 252 Q C -0.116 175.291 176.000 -0.988 0.000 0.919 252 Q CA 0.313 55.594 55.803 -0.871 0.000 0.932 252 Q CB 0.548 28.355 28.738 -1.550 0.000 1.058 252 Q HN 0.545 nan 8.270 nan 0.000 0.517 253 W N 0.000 121.278 121.300 -0.036 0.000 2.388 253 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 253 W CA 0.000 57.324 57.345 -0.035 0.000 1.226 253 W CB 0.000 29.445 29.460 -0.025 0.000 1.126 253 W HN 0.000 nan 8.180 nan 0.000 0.535