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 1bss_1_A DATA FIRST_RESID 3 DATA SEQUENCE LRSDLINALY DENQKYDVCG IISAEGKIYP LGSDTKVLST IFELFSRPII DATA SEQUENCE NKIAEKHGYI VEEPXQQNHY PDFTLYKPSE PNKKIAIDIK ATYTXXXXXK DATA SEQUENCE IKFTLGGYTS FIRNNTKNIV YPFDQYIAHW IIGYVYTRVX XXXXXXKTYN DATA SEQUENCE INELNEIPKP YKGVKVFLQD KWVIAGDLAG SGNTTNIGSI HAHYKDFVEG DATA SEQUENCE KGIFDSEDEF LDYWRNYERT SQLRNDKYNN ISEYRNWIYR GRK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.707 176.870 -0.271 0.000 1.165 3 L CA 0.000 54.452 54.840 -0.646 0.000 0.813 3 L CB 0.000 41.766 42.059 -0.488 0.000 0.961 4 R N 0.408 120.807 120.500 -0.169 0.000 2.112 4 R HA -0.198 4.160 4.340 0.030 0.000 0.242 4 R C 2.047 178.178 176.300 -0.281 0.000 1.137 4 R CA 2.756 58.625 56.100 -0.384 0.000 0.944 4 R CB -0.319 29.666 30.300 -0.525 0.000 0.857 4 R HN 0.693 nan 8.270 nan 0.000 0.435 5 S N 0.122 115.718 115.700 -0.174 0.000 2.355 5 S HA -0.140 4.348 4.470 0.030 0.000 0.222 5 S C 1.610 176.160 174.600 -0.083 0.000 1.031 5 S CA 1.374 59.503 58.200 -0.119 0.000 0.993 5 S CB -0.370 62.791 63.200 -0.065 0.000 0.859 5 S HN 0.321 nan 8.310 nan 0.000 0.453 6 D N 1.556 121.923 120.400 -0.054 0.000 2.097 6 D HA -0.005 4.653 4.640 0.030 0.000 0.195 6 D C 1.955 178.232 176.300 -0.039 0.000 0.989 6 D CA 0.894 54.891 54.000 -0.006 0.000 0.827 6 D CB -0.525 40.324 40.800 0.081 0.000 0.966 6 D HN 0.333 nan 8.370 nan 0.000 0.456 7 L N 0.669 121.834 121.223 -0.097 0.000 1.971 7 L HA -0.221 4.136 4.340 0.030 0.000 0.215 7 L C 2.380 179.208 176.870 -0.069 0.000 1.072 7 L CA 1.308 56.094 54.840 -0.090 0.000 0.758 7 L CB -0.240 41.753 42.059 -0.109 0.000 0.889 7 L HN 0.048 nan 8.230 nan 0.000 0.433 8 I N -0.428 120.081 120.570 -0.101 0.000 2.286 8 I HA -0.242 3.945 4.170 0.030 0.000 0.248 8 I C 2.772 178.893 176.117 0.006 0.000 1.115 8 I CA 1.397 62.655 61.300 -0.070 0.000 1.392 8 I CB -1.603 36.325 38.000 -0.119 0.000 1.065 8 I HN 0.390 nan 8.210 nan 0.000 0.418 9 N N 1.741 120.441 118.700 0.000 0.000 2.104 9 N HA -0.142 4.615 4.740 0.030 0.000 0.190 9 N C 2.169 177.735 175.510 0.093 0.000 1.024 9 N CA 1.994 55.077 53.050 0.056 0.000 0.853 9 N CB -0.817 37.688 38.487 0.030 0.000 1.008 9 N HN 0.547 nan 8.380 nan 0.000 0.424 10 A N 0.439 123.290 122.820 0.052 0.000 1.858 10 A HA 0.090 4.428 4.320 0.030 0.000 0.216 10 A C 2.463 180.092 177.584 0.074 0.000 1.190 10 A CA 1.449 53.516 52.037 0.050 0.000 0.617 10 A CB -0.501 18.512 19.000 0.022 0.000 0.827 10 A HN 0.515 nan 8.150 nan 0.000 0.443 11 L N -2.309 118.959 121.223 0.074 0.000 2.083 11 L HA -0.189 4.168 4.340 0.030 0.000 0.209 11 L C 2.583 179.534 176.870 0.135 0.000 1.083 11 L CA 1.603 56.503 54.840 0.099 0.000 0.752 11 L CB -0.561 41.522 42.059 0.040 0.000 0.899 11 L HN 0.559 nan 8.230 nan 0.000 0.433 12 Y N 0.843 121.148 120.300 0.009 0.000 2.163 12 Y HA -0.307 4.260 4.550 0.028 0.000 0.288 12 Y C 2.348 178.272 175.900 0.041 0.000 1.136 12 Y CA 1.957 60.069 58.100 0.021 0.000 1.147 12 Y CB -0.268 38.200 38.460 0.014 0.000 0.987 12 Y HN 0.282 nan 8.280 nan 0.000 0.509 13 D N -0.504 119.944 120.400 0.080 0.000 2.084 13 D HA -0.174 4.483 4.640 0.030 0.000 0.196 13 D C 2.259 178.561 176.300 0.003 0.000 0.985 13 D CA 2.113 56.118 54.000 0.008 0.000 0.826 13 D CB -0.241 40.594 40.800 0.058 0.000 0.978 13 D HN 0.462 nan 8.370 nan 0.000 0.456 14 E N 0.146 120.379 120.200 0.055 0.000 2.110 14 E HA -0.236 4.132 4.350 0.030 0.000 0.193 14 E C 1.908 178.597 176.600 0.149 0.000 0.988 14 E CA 1.733 58.192 56.400 0.098 0.000 0.804 14 E CB -1.289 28.479 29.700 0.112 0.000 0.745 14 E HN 0.535 nan 8.360 nan 0.000 0.458 15 N N -0.282 118.491 118.700 0.121 0.000 2.188 15 N HA 0.009 4.766 4.740 0.030 0.000 0.184 15 N C 2.237 177.750 175.510 0.006 0.000 1.018 15 N CA 1.556 54.667 53.050 0.103 0.000 0.858 15 N CB -0.051 38.492 38.487 0.093 0.000 0.989 15 N HN 0.543 nan 8.380 nan 0.000 0.426 16 Q N 0.310 120.055 119.800 -0.091 0.000 2.387 16 Q HA 0.274 4.631 4.340 0.030 0.000 0.211 16 Q C 1.117 177.090 176.000 -0.045 0.000 0.952 16 Q CA 1.308 57.037 55.803 -0.124 0.000 0.957 16 Q CB -0.816 27.762 28.738 -0.266 0.000 1.002 16 Q HN 0.547 nan 8.270 nan 0.000 0.502 17 K N -2.572 117.835 120.400 0.013 0.000 2.637 17 K HA 0.553 4.890 4.320 0.030 0.000 0.184 17 K C -0.335 176.317 176.600 0.087 0.000 1.200 17 K CA 0.511 56.820 56.287 0.036 0.000 1.122 17 K CB -0.704 31.811 32.500 0.026 0.000 0.926 17 K HN 1.441 nan 8.250 nan 0.000 0.535 18 Y N -0.150 120.227 120.300 0.128 0.000 2.436 18 Y HA 0.655 5.223 4.550 0.030 0.000 0.327 18 Y C -2.041 173.942 175.900 0.138 0.000 1.138 18 Y CA -1.600 56.628 58.100 0.213 0.000 1.042 18 Y CB 1.223 39.933 38.460 0.417 0.000 1.302 18 Y HN 0.115 nan 8.280 nan 0.000 0.439 19 D N 1.197 121.664 120.400 0.112 0.000 2.575 19 D HA 0.663 5.321 4.640 0.030 0.000 0.236 19 D C -0.907 175.421 176.300 0.048 0.000 1.075 19 D CA -0.542 53.492 54.000 0.056 0.000 0.860 19 D CB 2.737 43.570 40.800 0.054 0.000 1.475 19 D HN 0.496 nan 8.370 nan 0.000 0.474 20 V N 1.343 121.269 119.914 0.019 0.000 2.465 20 V HA 0.149 4.287 4.120 0.030 0.000 0.279 20 V C 0.839 176.970 176.094 0.062 0.000 1.045 20 V CA -0.428 61.887 62.300 0.026 0.000 0.938 20 V CB 1.440 33.194 31.823 -0.115 0.000 0.986 20 V HN 0.814 nan 8.190 nan 0.000 0.467 21 C N 2.757 122.074 119.300 0.029 0.000 2.935 21 C HA 0.674 5.151 4.460 0.030 0.000 0.308 21 C C 1.105 176.083 174.990 -0.020 0.000 1.263 21 C CA 0.240 59.242 59.018 -0.027 0.000 1.738 21 C CB -0.645 27.061 27.740 -0.055 0.000 2.237 21 C HN 1.142 nan 8.230 nan 0.000 0.600 22 G N 0.766 109.577 108.800 0.020 0.000 2.352 22 G HA2 0.308 4.285 3.960 0.030 0.000 0.302 22 G HA3 0.308 4.285 3.960 0.030 0.000 0.302 22 G C -0.935 174.010 174.900 0.074 0.000 1.370 22 G CA -0.433 44.696 45.100 0.048 0.000 0.918 22 G HN 0.459 nan 8.290 nan 0.000 0.610 23 I N -1.307 119.325 120.570 0.104 0.000 2.823 23 I HA 0.797 4.985 4.170 0.030 0.000 0.290 23 I C -0.209 176.009 176.117 0.169 0.000 1.091 23 I CA -0.881 60.480 61.300 0.101 0.000 1.365 23 I CB 1.411 39.442 38.000 0.052 0.000 1.427 23 I HN 0.516 nan 8.210 nan 0.000 0.583 24 I N 3.587 124.237 120.570 0.132 0.000 2.582 24 I HA 0.376 4.563 4.170 0.030 0.000 0.292 24 I C -0.044 176.151 176.117 0.130 0.000 1.066 24 I CA -0.150 61.240 61.300 0.150 0.000 1.053 24 I CB 2.283 40.340 38.000 0.095 0.000 1.241 24 I HN 1.001 nan 8.210 nan 0.000 0.421 25 S N 5.435 121.236 115.700 0.170 0.000 2.693 25 S HA 0.555 5.043 4.470 0.030 0.000 0.276 25 S C 1.112 175.759 174.600 0.079 0.000 1.192 25 S CA -0.110 58.163 58.200 0.123 0.000 0.994 25 S CB 1.569 64.885 63.200 0.193 0.000 1.012 25 S HN 0.740 nan 8.310 nan 0.000 0.550 26 A N -0.118 122.735 122.820 0.055 0.000 2.125 26 A HA 0.202 4.539 4.320 0.030 0.000 0.219 26 A C 1.800 179.409 177.584 0.041 0.000 1.156 26 A CA 1.464 53.524 52.037 0.039 0.000 0.671 26 A CB -1.405 17.611 19.000 0.027 0.000 0.794 26 A HN 1.169 nan 8.150 nan 0.000 0.459 27 E N -1.369 118.864 120.200 0.054 0.000 2.496 27 E HA 0.406 4.773 4.350 0.030 0.000 0.200 27 E C 1.296 177.923 176.600 0.045 0.000 1.016 27 E CA 0.663 57.090 56.400 0.046 0.000 0.962 27 E CB -1.301 28.426 29.700 0.046 0.000 1.071 27 E HN 1.774 nan 8.360 nan 0.000 0.457 28 G N -0.948 107.883 108.800 0.051 0.000 2.189 28 G HA2 -0.115 3.862 3.960 0.030 0.000 0.267 28 G HA3 -0.115 3.862 3.960 0.030 0.000 0.267 28 G C 0.918 175.843 174.900 0.041 0.000 0.975 28 G CA 1.031 46.157 45.100 0.044 0.000 0.644 28 G HN 1.516 nan 8.290 nan 0.000 0.537 29 K N 0.526 120.958 120.400 0.054 0.000 2.349 29 K HA 0.715 5.052 4.320 0.030 0.000 0.288 29 K C 0.343 176.948 176.600 0.009 0.000 1.058 29 K CA 0.140 56.416 56.287 -0.018 0.000 0.953 29 K CB 0.295 32.773 32.500 -0.036 0.000 0.997 29 K HN 0.621 nan 8.250 nan 0.000 0.477 30 I N 2.515 123.048 120.570 -0.061 0.000 2.365 30 I HA 0.352 4.540 4.170 0.030 0.000 0.291 30 I C -0.723 175.339 176.117 -0.092 0.000 1.004 30 I CA -0.942 60.382 61.300 0.040 0.000 1.311 30 I CB 1.009 39.057 38.000 0.081 0.000 1.401 30 I HN 0.624 nan 8.210 nan 0.000 0.491 31 Y N 6.817 127.173 120.300 0.094 0.000 2.341 31 Y HA 0.390 4.959 4.550 0.032 0.000 0.338 31 Y C -2.136 173.821 175.900 0.094 0.000 0.965 31 Y CA -2.784 55.374 58.100 0.096 0.000 1.108 31 Y CB 1.208 39.697 38.460 0.048 0.000 1.180 31 Y HN 0.363 nan 8.280 nan 0.000 0.458 32 P HA 0.120 nan 4.420 nan 0.000 0.274 32 P C -0.249 177.112 177.300 0.102 0.000 1.231 32 P CA -0.177 63.004 63.100 0.136 0.000 0.790 32 P CB 1.364 33.167 31.700 0.172 0.000 0.951 33 L N 1.031 122.282 121.223 0.046 0.000 2.474 33 L HA 0.323 4.680 4.340 0.030 0.000 0.259 33 L C 1.594 178.480 176.870 0.027 0.000 1.232 33 L CA 0.315 55.170 54.840 0.024 0.000 0.821 33 L CB -0.269 41.792 42.059 0.003 0.000 1.108 33 L HN 0.502 nan 8.230 nan 0.000 0.495 34 G N -1.326 107.480 108.800 0.011 0.000 2.601 34 G HA2 0.476 4.454 3.960 0.030 0.000 0.317 34 G HA3 0.476 4.454 3.960 0.030 0.000 0.317 34 G C 0.413 175.320 174.900 0.013 0.000 1.246 34 G CA 0.153 45.263 45.100 0.016 0.000 1.012 34 G HN 0.751 nan 8.290 nan 0.000 0.494 35 S N -1.647 114.064 115.700 0.020 0.000 2.603 35 S HA 0.401 4.889 4.470 0.030 0.000 0.220 35 S C 1.095 175.719 174.600 0.039 0.000 0.967 35 S CA 0.897 59.112 58.200 0.026 0.000 0.920 35 S CB -0.796 62.416 63.200 0.021 0.000 0.773 35 S HN 1.090 nan 8.310 nan 0.000 0.529 36 D N 1.067 121.486 120.400 0.032 0.000 2.349 36 D HA 0.509 5.167 4.640 0.030 0.000 0.266 36 D C 1.259 177.599 176.300 0.067 0.000 1.293 36 D CA 0.232 54.259 54.000 0.046 0.000 0.926 36 D CB -0.849 39.966 40.800 0.025 0.000 1.090 36 D HN 0.476 nan 8.370 nan 0.000 0.502 37 T N 0.308 114.946 114.554 0.140 0.000 2.665 37 T HA -0.035 4.332 4.350 0.030 0.000 0.268 37 T C 2.454 177.257 174.700 0.172 0.000 1.035 37 T CA 3.267 65.514 62.100 0.245 0.000 1.151 37 T CB -0.743 68.355 68.868 0.383 0.000 0.862 37 T HN 0.866 nan 8.240 nan 0.000 0.438 38 K N 0.891 121.365 120.400 0.123 0.000 2.286 38 K HA 0.141 4.479 4.320 0.030 0.000 0.203 38 K C 2.558 179.175 176.600 0.028 0.000 1.045 38 K CA 1.555 57.893 56.287 0.084 0.000 0.935 38 K CB -1.269 31.272 32.500 0.067 0.000 0.737 38 K HN 0.498 nan 8.250 nan 0.000 0.460 39 V N 0.549 120.456 119.914 -0.012 0.000 2.358 39 V HA -0.190 3.947 4.120 0.030 0.000 0.246 39 V C 2.419 178.406 176.094 -0.178 0.000 1.047 39 V CA 1.406 63.660 62.300 -0.078 0.000 1.035 39 V CB -0.477 31.292 31.823 -0.089 0.000 0.658 39 V HN 0.437 nan 8.190 nan 0.000 0.452 40 L N 0.430 121.506 121.223 -0.247 0.000 2.081 40 L HA -0.170 4.187 4.340 0.030 0.000 0.212 40 L C 2.679 179.308 176.870 -0.402 0.000 1.080 40 L CA 2.151 56.663 54.840 -0.547 0.000 0.754 40 L CB -1.103 40.573 42.059 -0.638 0.000 0.893 40 L HN 0.374 nan 8.230 nan 0.000 0.433 41 S N -1.836 113.840 115.700 -0.042 0.000 2.419 41 S HA -0.175 4.313 4.470 0.030 0.000 0.233 41 S C 1.907 176.524 174.600 0.028 0.000 1.016 41 S CA 1.865 60.129 58.200 0.108 0.000 0.974 41 S CB -0.117 63.175 63.200 0.153 0.000 0.786 41 S HN 0.554 nan 8.310 nan 0.000 0.492 42 T N 1.760 116.273 114.554 -0.069 0.000 3.031 42 T HA 0.235 4.603 4.350 0.030 0.000 0.254 42 T C 1.628 176.255 174.700 -0.122 0.000 1.060 42 T CA 0.281 62.347 62.100 -0.057 0.000 1.135 42 T CB -0.022 68.817 68.868 -0.047 0.000 0.896 42 T HN 0.269 nan 8.240 nan 0.000 0.472 43 I N 1.209 121.604 120.570 -0.291 0.000 2.286 43 I HA -0.055 4.132 4.170 0.030 0.000 0.248 43 I C 1.836 177.718 176.117 -0.392 0.000 1.115 43 I CA 1.393 62.464 61.300 -0.382 0.000 1.392 43 I CB -1.133 36.495 38.000 -0.620 0.000 1.065 43 I HN 0.203 nan 8.210 nan 0.000 0.418 44 F N 1.173 120.939 119.950 -0.308 0.000 2.325 44 F HA -0.096 4.451 4.527 0.034 0.000 0.299 44 F C 2.565 178.233 175.800 -0.221 0.000 1.090 44 F CA 0.874 58.557 58.000 -0.528 0.000 1.392 44 F CB -0.823 37.583 39.000 -0.991 0.000 1.053 44 F HN 0.212 nan 8.300 nan 0.000 0.521 45 E N 0.786 121.042 120.200 0.093 0.000 2.051 45 E HA -0.180 4.187 4.350 0.030 0.000 0.192 45 E C 2.224 178.957 176.600 0.221 0.000 0.991 45 E CA 1.210 57.737 56.400 0.212 0.000 0.799 45 E CB -0.242 29.562 29.700 0.173 0.000 0.748 45 E HN 0.360 nan 8.360 nan 0.000 0.449 46 L N -0.038 121.269 121.223 0.140 0.000 2.042 46 L HA -0.185 4.173 4.340 0.030 0.000 0.210 46 L C 2.557 179.523 176.870 0.159 0.000 1.076 46 L CA 1.202 56.123 54.840 0.134 0.000 0.749 46 L CB -0.573 41.534 42.059 0.081 0.000 0.893 46 L HN 0.226 nan 8.230 nan 0.000 0.432 47 F N 0.662 120.612 119.950 0.000 0.000 2.171 47 F HA -0.224 4.319 4.527 0.028 0.000 0.300 47 F C 2.671 178.492 175.800 0.034 0.000 1.090 47 F CA 1.707 59.714 58.000 0.010 0.000 1.293 47 F CB -0.121 38.880 39.000 0.002 0.000 1.013 47 F HN -0.036 nan 8.300 nan 0.000 0.486 48 S N -0.442 115.389 115.700 0.219 0.000 2.428 48 S HA -0.106 4.382 4.470 0.030 0.000 0.230 48 S C 2.371 176.939 174.600 -0.054 0.000 1.014 48 S CA 0.883 59.158 58.200 0.125 0.000 0.957 48 S CB -0.546 62.780 63.200 0.210 0.000 0.784 48 S HN 0.488 nan 8.310 nan 0.000 0.499 49 R N 1.910 122.404 120.500 -0.011 0.000 2.094 49 R HA -0.067 4.291 4.340 0.030 0.000 0.239 49 R C 0.068 176.300 176.300 -0.114 0.000 1.137 49 R CA 2.101 58.151 56.100 -0.083 0.000 0.943 49 R CB -2.780 27.607 30.300 0.144 0.000 0.850 49 R HN 0.408 nan 8.270 nan 0.000 0.433 50 P HA -0.105 nan 4.420 nan 0.000 0.215 50 P C 1.333 178.577 177.300 -0.094 0.000 1.157 50 P CA 1.258 64.305 63.100 -0.087 0.000 0.868 50 P CB -0.150 31.481 31.700 -0.114 0.000 0.788 51 I N -1.240 119.269 120.570 -0.101 0.000 2.127 51 I HA -0.267 3.920 4.170 0.030 0.000 0.241 51 I C 2.334 178.392 176.117 -0.099 0.000 1.075 51 I CA 1.629 62.882 61.300 -0.078 0.000 1.334 51 I CB -0.811 37.160 38.000 -0.047 0.000 1.040 51 I HN -0.119 nan 8.210 nan 0.000 0.405 52 I N 0.857 121.324 120.570 -0.171 0.000 2.118 52 I HA -0.346 3.842 4.170 0.030 0.000 0.241 52 I C 2.232 178.249 176.117 -0.167 0.000 1.070 52 I CA 1.984 63.143 61.300 -0.235 0.000 1.327 52 I CB -0.580 37.109 38.000 -0.518 0.000 1.034 52 I HN 0.282 nan 8.210 nan 0.000 0.405 53 N N 0.497 119.110 118.700 -0.146 0.000 2.104 53 N HA -0.215 4.543 4.740 0.030 0.000 0.190 53 N C 2.093 177.583 175.510 -0.034 0.000 1.024 53 N CA 2.299 55.309 53.050 -0.066 0.000 0.853 53 N CB -0.269 38.196 38.487 -0.036 0.000 1.008 53 N HN 0.315 nan 8.380 nan 0.000 0.424 54 K N 0.981 121.358 120.400 -0.037 0.000 2.002 54 K HA -0.067 4.271 4.320 0.030 0.000 0.209 54 K C 1.793 178.403 176.600 0.017 0.000 1.048 54 K CA 1.459 57.739 56.287 -0.012 0.000 0.930 54 K CB -1.140 31.348 32.500 -0.021 0.000 0.714 54 K HN 0.088 nan 8.250 nan 0.000 0.438 55 I N 1.214 121.790 120.570 0.011 0.000 2.202 55 I HA -0.122 4.065 4.170 0.030 0.000 0.242 55 I C 2.940 179.131 176.117 0.122 0.000 1.091 55 I CA 1.469 62.808 61.300 0.065 0.000 1.368 55 I CB -1.410 36.588 38.000 -0.003 0.000 1.058 55 I HN 0.422 nan 8.210 nan 0.000 0.410 56 A N 0.861 123.686 122.820 0.008 0.000 1.908 56 A HA -0.253 4.085 4.320 0.030 0.000 0.218 56 A C 2.471 180.137 177.584 0.137 0.000 1.181 56 A CA 2.502 54.544 52.037 0.007 0.000 0.627 56 A CB -1.059 17.913 19.000 -0.045 0.000 0.818 56 A HN 0.500 nan 8.150 nan 0.000 0.445 57 E N 0.265 120.515 120.200 0.084 0.000 2.110 57 E HA -0.239 4.129 4.350 0.030 0.000 0.193 57 E C 2.025 178.669 176.600 0.074 0.000 0.988 57 E CA 1.892 58.332 56.400 0.066 0.000 0.804 57 E CB -0.695 29.022 29.700 0.030 0.000 0.745 57 E HN 0.819 nan 8.360 nan 0.000 0.458 58 K N -0.490 119.965 120.400 0.091 0.000 2.057 58 K HA -0.182 4.156 4.320 0.030 0.000 0.207 58 K C 1.833 178.401 176.600 -0.054 0.000 1.049 58 K CA 1.589 57.882 56.287 0.011 0.000 0.931 58 K CB -0.262 32.236 32.500 -0.003 0.000 0.714 58 K HN 0.631 nan 8.250 nan 0.000 0.440 59 H N -1.077 118.044 119.070 0.085 0.000 2.533 59 H HA 0.095 4.669 4.556 0.030 0.000 0.271 59 H C 0.715 176.158 175.328 0.191 0.000 1.000 59 H CA 0.578 56.722 56.048 0.161 0.000 1.149 59 H CB 0.580 30.476 29.762 0.222 0.000 1.375 59 H HN 0.603 nan 8.280 nan 0.000 0.582 60 G N 0.841 109.753 108.800 0.186 0.000 2.147 60 G HA2 -0.292 3.686 3.960 0.030 0.000 0.244 60 G HA3 -0.292 3.686 3.960 0.030 0.000 0.244 60 G C -0.549 174.346 174.900 -0.007 0.000 1.005 60 G CA -0.153 44.979 45.100 0.054 0.000 0.713 60 G HN 0.342 nan 8.290 nan 0.000 0.515 61 Y N -0.265 120.000 120.300 -0.058 0.000 2.334 61 Y HA 0.647 5.215 4.550 0.030 0.000 0.328 61 Y C 0.857 176.639 175.900 -0.197 0.000 1.130 61 Y CA -1.276 56.733 58.100 -0.152 0.000 1.163 61 Y CB 1.005 39.400 38.460 -0.108 0.000 1.207 61 Y HN 0.066 nan 8.280 nan 0.000 0.471 62 I N 3.956 124.386 120.570 -0.233 0.000 2.392 62 I HA 0.327 4.514 4.170 0.030 0.000 0.295 62 I C -0.260 175.774 176.117 -0.138 0.000 0.985 62 I CA -0.872 60.287 61.300 -0.235 0.000 1.221 62 I CB 1.175 38.919 38.000 -0.427 0.000 1.366 62 I HN 0.309 nan 8.210 nan 0.000 0.467 63 V N 6.196 126.119 119.914 0.015 0.000 2.581 63 V HA 0.604 4.742 4.120 0.030 0.000 0.303 63 V C -0.502 175.708 176.094 0.193 0.000 1.041 63 V CA -0.236 62.138 62.300 0.124 0.000 0.907 63 V CB 2.068 33.962 31.823 0.118 0.000 0.994 63 V HN 0.886 nan 8.190 nan 0.000 0.442 64 E N 4.276 124.634 120.200 0.264 0.000 2.293 64 E HA 0.517 4.885 4.350 0.030 0.000 0.270 64 E C -1.285 175.414 176.600 0.166 0.000 0.879 64 E CA -0.752 55.789 56.400 0.234 0.000 0.756 64 E CB 2.615 32.496 29.700 0.303 0.000 1.208 64 E HN 0.804 nan 8.360 nan 0.000 0.428 65 E N 2.378 122.621 120.200 0.072 0.000 2.232 65 E HA 0.418 4.786 4.350 0.030 0.000 0.265 65 E C -2.103 174.472 176.600 -0.043 0.000 1.001 65 E CA -1.798 54.561 56.400 -0.068 0.000 0.870 65 E CB 1.223 30.856 29.700 -0.112 0.000 1.175 65 E HN 0.324 nan 8.360 nan 0.000 0.407 69 Q N 1.697 121.442 119.800 -0.092 0.000 3.416 69 Q HA -0.188 4.170 4.340 0.030 0.000 0.383 69 Q C -0.242 175.808 176.000 0.082 0.000 1.155 69 Q CA 1.561 57.354 55.803 -0.017 0.000 0.990 69 Q CB -0.160 28.568 28.738 -0.017 0.000 1.288 69 Q HN 1.115 nan 8.270 nan 0.000 0.571 70 N N 0.801 119.578 118.700 0.128 0.000 2.741 70 N HA -0.176 4.582 4.740 0.030 0.000 0.250 70 N C -1.359 174.351 175.510 0.332 0.000 1.115 70 N CA 1.132 54.297 53.050 0.192 0.000 0.724 70 N CB -1.212 37.369 38.487 0.155 0.000 1.090 70 N HN 0.525 nan 8.380 nan 0.000 0.558 71 H N -0.625 118.483 119.070 0.063 0.000 2.547 71 H HA 0.397 4.968 4.556 0.025 0.000 0.342 71 H C -0.480 174.915 175.328 0.112 0.000 1.048 71 H CA -0.734 55.367 56.048 0.089 0.000 1.204 71 H CB 0.531 30.312 29.762 0.032 0.000 1.493 71 H HN 0.219 nan 8.280 nan 0.000 0.511 72 Y N 6.135 126.466 120.300 0.051 0.000 2.304 72 Y HA 0.449 5.012 4.550 0.022 0.000 0.327 72 Y C -2.790 173.050 175.900 -0.100 0.000 1.209 72 Y CA -1.900 56.187 58.100 -0.022 0.000 1.299 72 Y CB 1.092 39.549 38.460 -0.005 0.000 1.249 72 Y HN 0.459 nan 8.280 nan 0.000 0.519 73 P HA 0.219 nan 4.420 nan 0.000 0.295 73 P C -0.656 176.413 177.300 -0.385 0.000 1.303 73 P CA -0.321 62.259 63.100 -0.865 0.000 0.907 73 P CB 1.974 32.822 31.700 -1.420 0.000 1.322 74 D N -0.714 119.476 120.400 -0.350 0.000 2.117 74 D HA -0.024 4.634 4.640 0.030 0.000 0.197 74 D C 0.129 175.918 176.300 -0.852 0.000 0.987 74 D CA 1.924 55.612 54.000 -0.521 0.000 0.829 74 D CB -0.133 40.397 40.800 -0.451 0.000 0.961 74 D HN 0.317 nan 8.370 nan 0.000 0.460 75 F N -0.463 119.451 119.950 -0.060 0.000 2.561 75 F HA 0.322 4.870 4.527 0.034 0.000 0.313 75 F C -0.005 175.797 175.800 0.003 0.000 1.126 75 F CA -0.781 57.215 58.000 -0.006 0.000 0.918 75 F CB 2.261 41.265 39.000 0.006 0.000 1.199 75 F HN -0.494 nan 8.300 nan 0.000 0.444 76 T N 4.344 119.054 114.554 0.259 0.000 2.824 76 T HA 0.736 5.104 4.350 0.030 0.000 0.282 76 T C -1.082 173.788 174.700 0.283 0.000 0.993 76 T CA -0.486 61.790 62.100 0.294 0.000 0.967 76 T CB 1.173 70.286 68.868 0.408 0.000 0.960 76 T HN 0.220 nan 8.240 nan 0.000 0.441 77 L N 4.612 125.966 121.223 0.217 0.000 2.385 77 L HA 0.729 5.087 4.340 0.030 0.000 0.273 77 L C -0.996 176.077 176.870 0.339 0.000 0.990 77 L CA -0.752 54.223 54.840 0.224 0.000 0.821 77 L CB 1.302 43.392 42.059 0.053 0.000 1.279 77 L HN 0.770 nan 8.230 nan 0.000 0.412 78 Y N -0.076 120.306 120.300 0.137 0.000 2.604 78 Y HA 0.661 5.228 4.550 0.028 0.000 0.331 78 Y C -1.342 174.388 175.900 -0.282 0.000 1.158 78 Y CA -1.612 56.407 58.100 -0.135 0.000 1.056 78 Y CB 1.156 39.461 38.460 -0.259 0.000 1.330 78 Y HN 0.368 nan 8.280 nan 0.000 0.457 79 K N 3.673 123.783 120.400 -0.483 0.000 2.172 79 K HA 0.338 4.676 4.320 0.030 0.000 0.276 79 K C -2.088 174.425 176.600 -0.145 0.000 1.013 79 K CA -1.958 54.051 56.287 -0.463 0.000 0.913 79 K CB 1.409 33.632 32.500 -0.462 0.000 1.055 79 K HN 0.440 nan 8.250 nan 0.000 0.461 80 P HA -0.195 nan 4.420 nan 0.000 0.218 80 P C 0.703 178.010 177.300 0.011 0.000 1.149 80 P CA 1.267 64.402 63.100 0.057 0.000 0.817 80 P CB 0.157 31.869 31.700 0.021 0.000 0.785 81 S N -0.956 114.716 115.700 -0.047 0.000 2.515 81 S HA -0.033 4.454 4.470 0.030 0.000 0.231 81 S C 0.862 175.431 174.600 -0.052 0.000 0.987 81 S CA 0.450 58.622 58.200 -0.046 0.000 0.936 81 S CB -0.653 62.513 63.200 -0.058 0.000 0.766 81 S HN 0.271 nan 8.310 nan 0.000 0.528 82 E N 1.266 121.429 120.200 -0.061 0.000 4.139 82 E HA 0.164 4.532 4.350 0.030 0.000 0.227 82 E C -2.210 174.356 176.600 -0.056 0.000 1.187 82 E CA -1.515 54.843 56.400 -0.070 0.000 1.324 82 E CB 1.276 30.916 29.700 -0.099 0.000 1.207 82 E HN 0.305 nan 8.360 nan 0.000 0.422 83 P HA -0.247 nan 4.420 nan 0.000 0.216 83 P C 0.876 178.012 177.300 -0.273 0.000 1.150 83 P CA 1.335 64.344 63.100 -0.150 0.000 0.837 83 P CB 0.091 31.679 31.700 -0.187 0.000 0.786 84 N N 0.195 118.782 118.700 -0.187 0.000 2.519 84 N HA -0.112 4.646 4.740 0.030 0.000 0.186 84 N C 0.835 176.240 175.510 -0.174 0.000 1.062 84 N CA 1.124 54.068 53.050 -0.176 0.000 0.910 84 N CB -0.897 37.526 38.487 -0.106 0.000 0.958 84 N HN 0.188 nan 8.380 nan 0.000 0.445 85 K N 1.571 121.878 120.400 -0.156 0.000 2.533 85 K HA 0.314 4.651 4.320 0.030 0.000 0.207 85 K C -0.193 176.326 176.600 -0.135 0.000 1.052 85 K CA -0.657 55.555 56.287 -0.124 0.000 1.030 85 K CB 0.002 32.462 32.500 -0.067 0.000 1.522 85 K HN 0.241 nan 8.250 nan 0.000 0.543 86 K N 0.340 120.585 120.400 -0.258 0.000 2.118 86 K HA 0.635 4.973 4.320 0.030 0.000 0.264 86 K C -0.405 176.116 176.600 -0.133 0.000 1.000 86 K CA -0.636 55.484 56.287 -0.279 0.000 0.929 86 K CB 1.554 33.553 32.500 -0.835 0.000 1.021 86 K HN 0.471 nan 8.250 nan 0.000 0.463 87 I N 1.880 122.405 120.570 -0.076 0.000 2.410 87 I HA 0.246 4.434 4.170 0.030 0.000 0.286 87 I C -0.546 175.478 176.117 -0.155 0.000 1.009 87 I CA -0.665 60.452 61.300 -0.305 0.000 1.111 87 I CB 1.812 39.476 38.000 -0.560 0.000 1.262 87 I HN 0.631 nan 8.210 nan 0.000 0.443 88 A N 8.050 130.713 122.820 -0.262 0.000 2.309 88 A HA 0.819 5.157 4.320 0.030 0.000 0.298 88 A C -0.508 176.959 177.584 -0.195 0.000 1.165 88 A CA -0.305 51.572 52.037 -0.266 0.000 0.821 88 A CB 0.439 19.107 19.000 -0.554 0.000 1.102 88 A HN 0.689 nan 8.150 nan 0.000 0.500 89 I N 1.993 122.521 120.570 -0.071 0.000 2.447 89 I HA 0.281 4.468 4.170 0.030 0.000 0.287 89 I C -1.217 174.957 176.117 0.094 0.000 1.023 89 I CA -0.479 60.880 61.300 0.097 0.000 1.083 89 I CB 2.168 40.288 38.000 0.200 0.000 1.245 89 I HN 0.577 nan 8.210 nan 0.000 0.434 90 D N 7.104 127.576 120.400 0.120 0.000 2.425 90 D HA 0.404 5.062 4.640 0.030 0.000 0.240 90 D C -0.457 175.924 176.300 0.134 0.000 1.080 90 D CA -0.384 53.684 54.000 0.113 0.000 0.836 90 D CB 1.293 42.218 40.800 0.209 0.000 1.125 90 D HN 0.121 nan 8.370 nan 0.000 0.525 91 I N 3.366 124.037 120.570 0.168 0.000 2.519 91 I HA 0.273 4.461 4.170 0.030 0.000 0.287 91 I C 0.765 176.959 176.117 0.128 0.000 1.047 91 I CA -0.173 61.234 61.300 0.178 0.000 1.381 91 I CB 0.519 38.688 38.000 0.282 0.000 1.417 91 I HN 0.257 nan 8.210 nan 0.000 0.540 92 K N 3.699 124.144 120.400 0.076 0.000 2.439 92 K HA 0.925 5.262 4.320 0.030 0.000 0.260 92 K C -1.264 175.472 176.600 0.226 0.000 1.032 92 K CA -0.872 55.458 56.287 0.072 0.000 0.882 92 K CB 2.876 35.240 32.500 -0.225 0.000 1.420 92 K HN 0.701 nan 8.250 nan 0.000 0.455 93 A N -0.035 123.033 122.820 0.414 0.000 2.599 93 A HA 0.698 5.036 4.320 0.030 0.000 0.294 93 A C -1.191 176.737 177.584 0.574 0.000 1.055 93 A CA -0.409 51.977 52.037 0.581 0.000 0.683 93 A CB 2.070 21.468 19.000 0.663 0.000 1.278 93 A HN 0.557 nan 8.150 nan 0.000 0.412 94 T N -0.485 114.306 114.554 0.394 0.000 2.722 94 T HA 0.584 4.952 4.350 0.030 0.000 0.314 94 T C -1.688 172.709 174.700 -0.504 0.000 1.675 94 T CA -0.170 61.897 62.100 -0.056 0.000 1.003 94 T CB 0.699 69.347 68.868 -0.367 0.000 1.602 94 T HN 1.583 nan 8.240 nan 0.000 0.496 95 Y N 0.081 120.035 120.300 -0.578 0.000 2.519 95 Y HA 0.809 5.372 4.550 0.021 0.000 0.324 95 Y C 0.782 176.499 175.900 -0.305 0.000 1.214 95 Y CA -0.711 57.007 58.100 -0.637 0.000 1.260 95 Y CB -0.079 38.099 38.460 -0.470 0.000 1.311 95 Y HN 0.695 nan 8.280 nan 0.000 0.505 103 I N -2.546 118.023 120.570 -0.002 0.000 2.846 103 I HA 0.876 5.063 4.170 0.030 0.000 0.307 103 I C -0.643 175.493 176.117 0.031 0.000 1.053 103 I CA -0.896 60.351 61.300 -0.088 0.000 1.050 103 I CB 1.935 39.760 38.000 -0.292 0.000 1.239 103 I HN 0.625 nan 8.210 nan 0.000 0.439 104 K N 3.415 123.660 120.400 -0.258 0.000 2.469 104 K HA 0.812 5.150 4.320 0.030 0.000 0.254 104 K C -2.001 174.346 176.600 -0.422 0.000 0.939 104 K CA -0.446 55.760 56.287 -0.134 0.000 0.812 104 K CB 1.834 34.258 32.500 -0.126 0.000 1.301 104 K HN 0.573 nan 8.250 nan 0.000 0.433 105 F N 0.243 120.269 119.950 0.126 0.000 2.603 105 F HA 0.652 5.190 4.527 0.018 0.000 0.317 105 F C 0.847 176.700 175.800 0.087 0.000 1.066 105 F CA -0.669 57.387 58.000 0.093 0.000 0.941 105 F CB 2.983 42.063 39.000 0.133 0.000 1.291 105 F HN 0.560 nan 8.300 nan 0.000 0.472 106 T N 0.239 114.962 114.554 0.281 0.000 2.771 106 T HA 0.573 4.941 4.350 0.030 0.000 0.281 106 T C -0.239 174.560 174.700 0.165 0.000 0.982 106 T CA -0.648 61.546 62.100 0.157 0.000 0.978 106 T CB 0.690 69.618 68.868 0.101 0.000 0.930 106 T HN 0.547 nan 8.240 nan 0.000 0.447 107 L N 2.807 124.092 121.223 0.103 0.000 2.984 107 L HA 0.536 4.894 4.340 0.030 0.000 0.246 107 L C 1.244 178.134 176.870 0.034 0.000 1.268 107 L CA -0.492 54.408 54.840 0.100 0.000 1.054 107 L CB -0.833 41.300 42.059 0.124 0.000 1.393 107 L HN 1.228 nan 8.230 nan 0.000 0.532 108 G N -0.355 108.448 108.800 0.006 0.000 2.712 108 G HA2 -0.053 3.925 3.960 0.030 0.000 0.683 108 G HA3 -0.053 3.925 3.960 0.030 0.000 0.683 108 G C -0.066 174.715 174.900 -0.197 0.000 1.320 108 G CA -0.663 44.399 45.100 -0.063 0.000 0.847 108 G HN 0.395 nan 8.290 nan 0.000 0.553 109 G N -1.215 107.406 108.800 -0.297 0.000 2.539 109 G HA2 0.629 4.606 3.960 0.030 0.000 0.258 109 G HA3 0.629 4.606 3.960 0.030 0.000 0.258 109 G C 0.445 175.059 174.900 -0.476 0.000 1.202 109 G CA 0.404 45.268 45.100 -0.394 0.000 0.851 109 G HN 1.745 nan 8.290 nan 0.000 0.556 110 Y N -1.351 118.696 120.300 -0.423 0.000 2.607 110 Y HA 0.363 4.931 4.550 0.030 0.000 0.266 110 Y C 1.489 177.218 175.900 -0.286 0.000 1.178 110 Y CA -0.020 57.841 58.100 -0.398 0.000 1.226 110 Y CB 0.013 38.308 38.460 -0.275 0.000 1.144 110 Y HN 0.443 nan 8.280 nan 0.000 0.528 111 T N -3.743 110.545 114.554 -0.443 0.000 3.058 111 T HA 0.257 4.625 4.350 0.030 0.000 0.278 111 T C 0.877 175.383 174.700 -0.323 0.000 0.974 111 T CA 0.379 62.283 62.100 -0.327 0.000 0.893 111 T CB -0.360 68.314 68.868 -0.323 0.000 1.138 111 T HN 0.325 nan 8.240 nan 0.000 0.529 112 S N 1.979 117.403 115.700 -0.461 0.000 3.757 112 S HA 0.319 4.807 4.470 0.030 0.000 0.190 112 S C 1.415 175.762 174.600 -0.422 0.000 0.948 112 S CA 0.096 58.052 58.200 -0.407 0.000 1.592 112 S CB -1.104 61.857 63.200 -0.399 0.000 0.656 112 S HN 0.334 nan 8.310 nan 0.000 0.640 113 F N 2.594 122.398 119.950 -0.244 0.000 2.192 113 F HA 0.006 4.547 4.527 0.023 0.000 0.301 113 F C 2.213 177.650 175.800 -0.604 0.000 1.079 113 F CA 0.805 58.637 58.000 -0.280 0.000 1.303 113 F CB -1.257 37.663 39.000 -0.133 0.000 1.024 113 F HN 0.417 nan 8.300 nan 0.000 0.494 114 I N -0.770 119.269 120.570 -0.885 0.000 2.493 114 I HA -0.075 4.113 4.170 0.030 0.000 0.254 114 I C 2.210 178.037 176.117 -0.483 0.000 1.160 114 I CA 1.292 62.051 61.300 -0.902 0.000 1.445 114 I CB -0.416 37.155 38.000 -0.714 0.000 1.086 114 I HN 0.106 nan 8.210 nan 0.000 0.433 115 R N 0.463 120.758 120.500 -0.341 0.000 2.225 115 R HA 0.184 4.542 4.340 0.030 0.000 0.194 115 R C 0.054 176.288 176.300 -0.110 0.000 0.957 115 R CA 0.156 56.150 56.100 -0.176 0.000 1.042 115 R CB 0.070 30.290 30.300 -0.134 0.000 1.004 115 R HN 0.291 nan 8.270 nan 0.000 0.509 116 N N 0.755 119.388 118.700 -0.111 0.000 2.617 116 N HA 0.033 4.790 4.740 0.030 0.000 0.263 116 N C -0.052 175.477 175.510 0.031 0.000 1.074 116 N CA -0.241 52.791 53.050 -0.030 0.000 0.841 116 N CB 0.809 39.277 38.487 -0.031 0.000 1.221 116 N HN -0.129 nan 8.380 nan 0.000 0.529 117 N N 1.644 120.395 118.700 0.084 0.000 2.228 117 N HA -0.268 4.489 4.740 0.030 0.000 0.199 117 N C 0.700 176.346 175.510 0.227 0.000 0.985 117 N CA 2.739 55.909 53.050 0.200 0.000 0.909 117 N CB 0.123 38.727 38.487 0.194 0.000 1.020 117 N HN 0.641 nan 8.380 nan 0.000 0.472 118 T N -4.635 110.008 114.554 0.149 0.000 3.091 118 T HA 0.185 4.552 4.350 0.030 0.000 0.277 118 T C 0.229 174.979 174.700 0.084 0.000 0.996 118 T CA -0.584 61.597 62.100 0.134 0.000 0.897 118 T CB 0.066 68.998 68.868 0.106 0.000 1.109 118 T HN 0.100 nan 8.240 nan 0.000 0.534 119 K N 2.194 122.639 120.400 0.075 0.000 2.284 119 K HA 0.253 4.591 4.320 0.030 0.000 0.287 119 K C -0.491 176.118 176.600 0.016 0.000 1.081 119 K CA -0.087 56.210 56.287 0.017 0.000 0.910 119 K CB -0.150 32.343 32.500 -0.012 0.000 1.088 119 K HN 0.289 nan 8.250 nan 0.000 0.478 120 N N 2.068 120.677 118.700 -0.152 0.000 2.776 120 N HA -0.222 4.536 4.740 0.030 0.000 0.249 120 N C -1.046 174.327 175.510 -0.228 0.000 1.111 120 N CA 0.779 53.638 53.050 -0.318 0.000 0.711 120 N CB -1.051 37.407 38.487 -0.048 0.000 1.065 120 N HN 0.575 nan 8.380 nan 0.000 0.556 121 I N -0.970 119.450 120.570 -0.249 0.000 2.686 121 I HA 0.288 4.475 4.170 0.030 0.000 0.295 121 I C 1.055 177.207 176.117 0.058 0.000 1.114 121 I CA -0.940 60.334 61.300 -0.043 0.000 1.038 121 I CB 1.581 39.576 38.000 -0.008 0.000 1.238 121 I HN -0.171 nan 8.210 nan 0.000 0.420 122 V N 6.400 126.414 119.914 0.167 0.000 2.720 122 V HA -0.103 4.034 4.120 0.030 0.000 0.256 122 V C -0.194 175.816 176.094 -0.141 0.000 1.082 122 V CA 1.420 63.782 62.300 0.103 0.000 1.101 122 V CB -1.188 30.678 31.823 0.072 0.000 0.693 122 V HN 0.603 nan 8.190 nan 0.000 0.479 123 Y N -2.656 117.793 120.300 0.248 0.000 2.597 123 Y HA 0.486 5.053 4.550 0.029 0.000 0.340 123 Y C -2.664 173.386 175.900 0.249 0.000 1.097 123 Y CA -2.882 55.307 58.100 0.148 0.000 1.037 123 Y CB 1.504 39.920 38.460 -0.073 0.000 1.305 123 Y HN -0.184 nan 8.280 nan 0.000 0.463 124 P HA -0.052 nan 4.420 nan 0.000 0.264 124 P C 0.577 178.137 177.300 0.434 0.000 1.183 124 P CA 0.491 63.776 63.100 0.309 0.000 0.763 124 P CB 0.344 32.164 31.700 0.199 0.000 0.807 125 F N 4.180 124.312 119.950 0.303 0.000 2.154 125 F HA -0.250 4.294 4.527 0.028 0.000 0.301 125 F C 1.599 177.617 175.800 0.363 0.000 1.087 125 F CA 2.162 60.373 58.000 0.351 0.000 1.274 125 F CB -0.351 38.816 39.000 0.279 0.000 1.009 125 F HN 0.327 nan 8.300 nan 0.000 0.485 126 D N -0.568 119.998 120.400 0.277 0.000 2.378 126 D HA -0.138 4.519 4.640 0.030 0.000 0.227 126 D C 1.577 177.895 176.300 0.031 0.000 1.012 126 D CA 0.601 54.673 54.000 0.121 0.000 0.905 126 D CB -0.839 40.053 40.800 0.152 0.000 0.895 126 D HN 0.466 nan 8.370 nan 0.000 0.532 127 Q N -1.257 118.548 119.800 0.008 0.000 2.356 127 Q HA 0.100 4.457 4.340 0.030 0.000 0.205 127 Q C -0.466 175.343 176.000 -0.319 0.000 0.901 127 Q CA -0.037 55.655 55.803 -0.185 0.000 0.938 127 Q CB 0.413 28.972 28.738 -0.298 0.000 1.081 127 Q HN 0.328 nan 8.270 nan 0.000 0.517 128 Y N -0.090 120.101 120.300 -0.182 0.000 2.342 128 Y HA 0.192 4.761 4.550 0.032 0.000 0.334 128 Y C 0.997 176.740 175.900 -0.262 0.000 1.067 128 Y CA -0.633 57.300 58.100 -0.278 0.000 1.128 128 Y CB 0.877 39.100 38.460 -0.395 0.000 1.200 128 Y HN 0.013 nan 8.280 nan 0.000 0.464 129 I N -0.634 119.874 120.570 -0.103 0.000 4.139 129 I HA 0.683 4.871 4.170 0.030 0.000 0.335 129 I C 0.328 176.408 176.117 -0.062 0.000 1.327 129 I CA -0.112 61.153 61.300 -0.058 0.000 1.112 129 I CB 0.462 38.444 38.000 -0.030 0.000 1.058 129 I HN 0.419 nan 8.210 nan 0.000 0.396 130 A N 0.981 123.646 122.820 -0.259 0.000 2.547 130 A HA 0.679 5.017 4.320 0.030 0.000 0.297 130 A C -1.389 175.806 177.584 -0.647 0.000 1.056 130 A CA -0.378 51.500 52.037 -0.266 0.000 0.688 130 A CB 0.950 19.753 19.000 -0.328 0.000 1.282 130 A HN 0.336 nan 8.150 nan 0.000 0.400 131 H N 1.603 120.664 119.070 -0.014 0.000 2.991 131 H HA 0.283 4.856 4.556 0.028 0.000 0.304 131 H C -1.546 173.927 175.328 0.243 0.000 1.040 131 H CA -0.286 55.802 56.048 0.067 0.000 1.410 131 H CB 0.751 30.654 29.762 0.235 0.000 1.529 131 H HN 0.662 nan 8.280 nan 0.000 0.509 132 W N 3.409 124.785 121.300 0.126 0.000 2.469 132 W HA 0.332 5.007 4.660 0.026 0.000 0.320 132 W C -0.044 176.514 176.519 0.065 0.000 1.086 132 W CA -0.942 56.450 57.345 0.078 0.000 1.211 132 W CB 0.912 30.382 29.460 0.016 0.000 1.298 132 W HN 0.351 nan 8.180 nan 0.000 0.525 133 I N 4.985 125.712 120.570 0.263 0.000 2.336 133 I HA 0.301 4.488 4.170 0.030 0.000 0.292 133 I C -0.008 176.046 176.117 -0.104 0.000 0.991 133 I CA -1.242 60.109 61.300 0.084 0.000 1.227 133 I CB 0.902 38.937 38.000 0.058 0.000 1.366 133 I HN 0.234 nan 8.210 nan 0.000 0.466 134 I N 5.493 125.952 120.570 -0.186 0.000 2.330 134 I HA 0.328 4.516 4.170 0.030 0.000 0.286 134 I C 0.619 176.356 176.117 -0.633 0.000 1.025 134 I CA -0.239 60.828 61.300 -0.389 0.000 1.197 134 I CB 1.499 39.403 38.000 -0.160 0.000 1.358 134 I HN 0.632 nan 8.210 nan 0.000 0.467 135 G N 5.715 113.723 108.800 -1.319 0.000 2.343 135 G HA2 0.458 4.436 3.960 0.030 0.000 0.319 135 G HA3 0.458 4.436 3.960 0.030 0.000 0.319 135 G C -1.356 173.072 174.900 -0.787 0.000 1.126 135 G CA -0.209 44.170 45.100 -1.202 0.000 0.889 135 G HN 0.386 nan 8.290 nan 0.000 0.457 136 Y N 1.315 121.474 120.300 -0.235 0.000 2.331 136 Y HA 0.442 5.010 4.550 0.030 0.000 0.338 136 Y C 0.163 176.086 175.900 0.039 0.000 0.992 136 Y CA -0.461 57.516 58.100 -0.205 0.000 1.121 136 Y CB 2.344 40.523 38.460 -0.468 0.000 1.184 136 Y HN 0.336 nan 8.280 nan 0.000 0.469 137 V N 5.412 125.394 119.914 0.113 0.000 2.444 137 V HA 0.460 4.598 4.120 0.030 0.000 0.294 137 V C -0.881 175.247 176.094 0.056 0.000 1.022 137 V CA -1.105 61.239 62.300 0.074 0.000 0.850 137 V CB 0.386 32.229 31.823 0.033 0.000 0.992 137 V HN 0.667 nan 8.190 nan 0.000 0.426 138 Y N 1.331 121.690 120.300 0.097 0.000 2.665 138 Y HA 0.903 5.465 4.550 0.021 0.000 0.336 138 Y C -0.249 175.748 175.900 0.162 0.000 1.085 138 Y CA -1.324 56.853 58.100 0.129 0.000 1.096 138 Y CB 1.603 40.190 38.460 0.211 0.000 1.301 138 Y HN 0.352 nan 8.280 nan 0.000 0.493 139 T N 1.492 116.204 114.554 0.265 0.000 2.807 139 T HA 0.705 5.072 4.350 0.030 0.000 0.279 139 T C 0.072 174.924 174.700 0.253 0.000 0.993 139 T CA -0.591 61.599 62.100 0.150 0.000 0.970 139 T CB 0.922 69.849 68.868 0.098 0.000 0.950 139 T HN 1.022 nan 8.240 nan 0.000 0.441 140 R N 1.793 122.366 120.500 0.122 0.000 2.643 140 R HA 0.682 5.040 4.340 0.030 0.000 0.270 140 R C -0.219 176.109 176.300 0.047 0.000 1.061 140 R CA -0.217 55.940 56.100 0.096 0.000 1.107 140 R CB -0.136 30.078 30.300 -0.144 0.000 0.999 140 R HN 0.583 nan 8.270 nan 0.000 0.460 150 T N 1.458 115.716 114.554 -0.493 0.000 2.934 150 T HA 0.656 5.024 4.350 0.030 0.000 0.328 150 T C -0.486 173.929 174.700 -0.474 0.000 1.068 150 T CA -0.349 61.444 62.100 -0.511 0.000 1.018 150 T CB -0.687 67.869 68.868 -0.520 0.000 1.009 150 T HN 0.451 nan 8.240 nan 0.000 0.471 151 Y N 3.115 123.288 120.300 -0.212 0.000 2.230 151 Y HA 0.495 5.061 4.550 0.028 0.000 0.354 151 Y C 1.534 177.364 175.900 -0.117 0.000 1.343 151 Y CA -0.443 57.579 58.100 -0.130 0.000 1.693 151 Y CB 0.690 39.099 38.460 -0.086 0.000 1.553 151 Y HN 0.578 nan 8.280 nan 0.000 0.599 152 N N -0.654 118.119 118.700 0.122 0.000 2.405 152 N HA 0.241 4.999 4.740 0.030 0.000 0.285 152 N C 0.373 175.918 175.510 0.058 0.000 1.262 152 N CA -0.501 52.579 53.050 0.049 0.000 0.773 152 N CB 1.870 40.368 38.487 0.019 0.000 1.490 152 N HN 0.386 nan 8.380 nan 0.000 0.486 153 I N 1.020 121.611 120.570 0.035 0.000 2.118 153 I HA -0.250 3.938 4.170 0.030 0.000 0.241 153 I C 0.582 176.713 176.117 0.023 0.000 1.070 153 I CA 1.438 62.754 61.300 0.027 0.000 1.327 153 I CB -0.775 37.238 38.000 0.021 0.000 1.034 153 I HN 0.434 nan 8.210 nan 0.000 0.405 154 N N 1.393 120.107 118.700 0.023 0.000 2.895 154 N HA 0.222 4.979 4.740 0.030 0.000 0.277 154 N C 0.268 175.798 175.510 0.033 0.000 1.185 154 N CA 0.142 53.203 53.050 0.020 0.000 1.106 154 N CB 0.151 38.647 38.487 0.015 0.000 1.422 154 N HN 0.400 nan 8.380 nan 0.000 0.521 155 E N -0.709 119.511 120.200 0.034 0.000 1.120 155 E HA -0.103 4.265 4.350 0.030 0.000 0.204 155 E C 0.984 177.580 176.600 -0.007 0.000 0.979 155 E CA -0.119 56.315 56.400 0.056 0.000 0.870 155 E CB -0.530 29.262 29.700 0.154 0.000 4.872 155 E HN 0.182 nan 8.360 nan 0.000 0.591 156 L N 2.245 123.459 121.223 -0.015 0.000 2.030 156 L HA -0.343 4.014 4.340 0.030 0.000 0.222 156 L C 1.877 178.689 176.870 -0.097 0.000 1.082 156 L CA 3.296 58.099 54.840 -0.063 0.000 0.785 156 L CB -1.762 40.286 42.059 -0.018 0.000 0.895 156 L HN 0.386 nan 8.230 nan 0.000 0.439 157 N N 0.498 119.163 118.700 -0.058 0.000 2.258 157 N HA -0.233 4.525 4.740 0.030 0.000 0.187 157 N C 1.343 176.799 175.510 -0.090 0.000 1.012 157 N CA 1.679 54.694 53.050 -0.059 0.000 0.870 157 N CB -0.766 37.702 38.487 -0.032 0.000 0.977 157 N HN 0.816 nan 8.380 nan 0.000 0.434 158 E N -0.648 119.488 120.200 -0.106 0.000 2.499 158 E HA 0.391 4.759 4.350 0.030 0.000 0.207 158 E C -0.507 175.945 176.600 -0.247 0.000 1.034 158 E CA -0.427 55.899 56.400 -0.123 0.000 1.098 158 E CB -0.382 29.285 29.700 -0.055 0.000 1.148 158 E HN 0.648 nan 8.360 nan 0.000 0.447 159 I N 2.686 123.029 120.570 -0.379 0.000 2.396 159 I HA 0.247 4.435 4.170 0.030 0.000 0.292 159 I C -1.861 174.044 176.117 -0.353 0.000 0.999 159 I CA -2.517 58.387 61.300 -0.660 0.000 1.310 159 I CB 1.091 38.654 38.000 -0.729 0.000 1.404 159 I HN 0.062 nan 8.210 nan 0.000 0.496 160 P HA 0.220 nan 4.420 nan 0.000 0.281 160 P C -0.538 176.662 177.300 -0.168 0.000 1.286 160 P CA -0.286 62.713 63.100 -0.168 0.000 0.772 160 P CB 0.609 32.258 31.700 -0.085 0.000 0.862 161 K N 4.758 125.024 120.400 -0.223 0.000 2.098 161 K HA 0.388 4.726 4.320 0.030 0.000 0.261 161 K C -1.814 174.627 176.600 -0.265 0.000 0.987 161 K CA -1.341 54.760 56.287 -0.310 0.000 0.916 161 K CB -0.430 31.704 32.500 -0.610 0.000 1.039 161 K HN 0.418 nan 8.250 nan 0.000 0.455 162 P HA 0.146 nan 4.420 nan 0.000 0.261 162 P C -1.006 176.332 177.300 0.063 0.000 1.352 162 P CA 0.274 63.358 63.100 -0.027 0.000 0.891 162 P CB -0.521 31.203 31.700 0.040 0.000 1.383 163 Y N -2.953 117.339 120.300 -0.014 0.000 2.644 163 Y HA 0.833 5.403 4.550 0.034 0.000 0.338 163 Y C -0.422 175.519 175.900 0.069 0.000 1.119 163 Y CA -1.623 56.523 58.100 0.075 0.000 1.060 163 Y CB 0.518 38.991 38.460 0.021 0.000 1.294 163 Y HN -0.175 nan 8.280 nan 0.000 0.472 164 K N -0.635 119.895 120.400 0.216 0.000 2.536 164 K HA 0.656 4.994 4.320 0.030 0.000 0.269 164 K C 0.167 176.880 176.600 0.189 0.000 0.965 164 K CA -1.069 55.274 56.287 0.093 0.000 0.860 164 K CB 0.907 33.420 32.500 0.023 0.000 1.423 164 K HN 2.259 nan 8.250 nan 0.000 0.438 165 G N 0.745 109.612 108.800 0.110 0.000 2.334 165 G HA2 -0.056 3.922 3.960 0.030 0.000 0.279 165 G HA3 -0.056 3.922 3.960 0.030 0.000 0.279 165 G C 0.106 175.058 174.900 0.087 0.000 0.918 165 G CA 0.192 45.337 45.100 0.075 0.000 1.314 165 G HN 1.393 nan 8.290 nan 0.000 0.463 166 V N 1.175 121.154 119.914 0.109 0.000 2.530 166 V HA 0.473 4.611 4.120 0.030 0.000 0.282 166 V C 0.640 176.698 176.094 -0.060 0.000 1.048 166 V CA 0.176 62.501 62.300 0.042 0.000 0.997 166 V CB 1.418 33.226 31.823 -0.024 0.000 0.987 166 V HN 0.602 nan 8.190 nan 0.000 0.477 167 K N 2.874 123.194 120.400 -0.133 0.000 2.395 167 K HA 0.847 5.184 4.320 0.030 0.000 0.247 167 K C -1.335 175.177 176.600 -0.147 0.000 0.973 167 K CA -0.635 55.523 56.287 -0.215 0.000 0.828 167 K CB 2.558 34.659 32.500 -0.664 0.000 1.272 167 K HN 0.418 nan 8.250 nan 0.000 0.439 168 V N 3.359 123.271 119.914 -0.004 0.000 2.851 168 V HA 0.729 4.867 4.120 0.030 0.000 0.307 168 V C -1.914 174.260 176.094 0.134 0.000 1.129 168 V CA -0.591 61.598 62.300 -0.185 0.000 0.932 168 V CB 1.180 32.672 31.823 -0.552 0.000 1.024 168 V HN 0.684 nan 8.190 nan 0.000 0.426 169 F N 4.906 124.827 119.950 -0.047 0.000 2.620 169 F HA 0.882 5.428 4.527 0.032 0.000 0.320 169 F C -1.403 174.298 175.800 -0.166 0.000 1.069 169 F CA -1.416 56.534 58.000 -0.082 0.000 0.953 169 F CB 1.956 40.897 39.000 -0.099 0.000 1.322 169 F HN 0.550 nan 8.300 nan 0.000 0.479 170 L N 2.495 123.758 121.223 0.066 0.000 2.406 170 L HA 0.662 5.020 4.340 0.030 0.000 0.272 170 L C -1.440 175.450 176.870 0.033 0.000 0.980 170 L CA -0.324 54.468 54.840 -0.081 0.000 0.831 170 L CB 1.627 43.557 42.059 -0.215 0.000 1.253 170 L HN 0.913 nan 8.230 nan 0.000 0.406 171 Q N 2.708 122.581 119.800 0.122 0.000 2.418 171 Q HA 0.368 4.726 4.340 0.030 0.000 0.282 171 Q C -1.639 174.389 176.000 0.047 0.000 1.044 171 Q CA -0.554 55.275 55.803 0.043 0.000 0.813 171 Q CB 2.333 31.148 28.738 0.129 0.000 1.428 171 Q HN 0.642 nan 8.270 nan 0.000 0.402 172 D N 2.048 122.423 120.400 -0.041 0.000 2.423 172 D HA 0.096 4.754 4.640 0.030 0.000 0.238 172 D C 0.648 176.943 176.300 -0.008 0.000 1.142 172 D CA 0.758 54.822 54.000 0.106 0.000 0.884 172 D CB 1.198 41.997 40.800 -0.001 0.000 1.199 172 D HN 0.749 nan 8.370 nan 0.000 0.438 173 K N 3.641 124.124 120.400 0.137 0.000 2.025 173 K HA -0.124 4.213 4.320 0.030 0.000 0.207 173 K C 1.805 178.262 176.600 -0.238 0.000 1.049 173 K CA 1.201 57.515 56.287 0.044 0.000 0.933 173 K CB -1.365 31.242 32.500 0.179 0.000 0.714 173 K HN 0.803 nan 8.250 nan 0.000 0.438 174 W N 0.641 121.669 121.300 -0.454 0.000 2.364 174 W HA -0.144 4.533 4.660 0.029 0.000 0.281 174 W C 1.295 177.624 176.519 -0.317 0.000 1.219 174 W CA 1.169 57.969 57.345 -0.909 0.000 1.220 174 W CB -0.993 28.144 29.460 -0.537 0.000 1.127 174 W HN 0.041 nan 8.180 nan 0.000 0.556 175 V N 3.300 122.602 119.914 -1.022 0.000 2.307 175 V HA -0.300 3.838 4.120 0.030 0.000 0.245 175 V C 2.483 178.326 176.094 -0.417 0.000 1.045 175 V CA 2.588 64.296 62.300 -0.986 0.000 1.024 175 V CB -0.783 30.466 31.823 -0.956 0.000 0.651 175 V HN 0.346 nan 8.190 nan 0.000 0.449 176 I N -1.165 119.252 120.570 -0.256 0.000 3.883 176 I HA 0.476 4.664 4.170 0.030 0.000 0.326 176 I C 1.064 177.195 176.117 0.022 0.000 1.283 176 I CA -0.118 61.095 61.300 -0.145 0.000 1.161 176 I CB -0.344 37.686 38.000 0.049 0.000 1.012 176 I HN 0.075 nan 8.210 nan 0.000 0.421 177 A N 1.658 124.518 122.820 0.067 0.000 2.445 177 A HA 0.606 4.944 4.320 0.030 0.000 0.242 177 A C 0.667 178.484 177.584 0.390 0.000 1.075 177 A CA 0.396 52.596 52.037 0.271 0.000 0.777 177 A CB -0.118 19.027 19.000 0.241 0.000 1.013 177 A HN 0.506 nan 8.150 nan 0.000 0.493 178 G N -0.466 108.596 108.800 0.437 0.000 2.795 178 G HA2 0.500 4.477 3.960 0.030 0.000 0.267 178 G HA3 0.500 4.477 3.960 0.030 0.000 0.267 178 G C -0.129 175.035 174.900 0.440 0.000 1.362 178 G CA 0.301 45.577 45.100 0.294 0.000 1.048 178 G HN 0.741 nan 8.290 nan 0.000 0.547 179 D N -1.356 119.115 120.400 0.119 0.000 2.479 179 D HA 0.159 4.817 4.640 0.030 0.000 0.218 179 D C 0.326 176.773 176.300 0.245 0.000 1.177 179 D CA -0.050 53.898 54.000 -0.088 0.000 0.830 179 D CB 0.100 40.590 40.800 -0.516 0.000 1.014 179 D HN 0.181 nan 8.370 nan 0.000 0.503 180 L N 0.412 121.870 121.223 0.392 0.000 2.323 180 L HA 0.714 5.072 4.340 0.030 0.000 0.265 180 L C 0.147 177.306 176.870 0.481 0.000 1.012 180 L CA -1.644 53.440 54.840 0.406 0.000 0.820 180 L CB 1.974 44.178 42.059 0.242 0.000 1.334 180 L HN -0.117 nan 8.230 nan 0.000 0.427 181 A N 0.487 123.573 122.820 0.443 0.000 2.477 181 A HA 0.423 4.761 4.320 0.030 0.000 0.246 181 A C 1.057 178.752 177.584 0.185 0.000 1.078 181 A CA 0.377 52.599 52.037 0.309 0.000 0.770 181 A CB 0.463 19.690 19.000 0.377 0.000 1.011 181 A HN 0.969 nan 8.150 nan 0.000 0.494 182 G N 0.629 109.493 108.800 0.107 0.000 2.683 182 G HA2 0.344 4.322 3.960 0.030 0.000 0.213 182 G HA3 0.344 4.322 3.960 0.030 0.000 0.213 182 G C 0.530 175.471 174.900 0.069 0.000 1.142 182 G CA 0.987 46.131 45.100 0.074 0.000 0.793 182 G HN 1.529 nan 8.290 nan 0.000 0.534 183 S N -2.609 113.148 115.700 0.096 0.000 2.565 183 S HA 0.660 5.148 4.470 0.030 0.000 0.269 183 S C 0.495 175.164 174.600 0.115 0.000 1.153 183 S CA 0.035 58.282 58.200 0.079 0.000 0.835 183 S CB 1.426 64.652 63.200 0.043 0.000 1.122 183 S HN 0.297 nan 8.310 nan 0.000 0.462 184 G N 1.614 110.465 108.800 0.084 0.000 2.726 184 G HA2 0.074 4.052 3.960 0.030 0.000 0.221 184 G HA3 0.074 4.052 3.960 0.030 0.000 0.221 184 G C 1.051 175.984 174.900 0.054 0.000 1.327 184 G CA 0.507 45.662 45.100 0.092 0.000 0.884 184 G HN 0.824 nan 8.290 nan 0.000 0.581 185 N N 1.288 120.005 118.700 0.028 0.000 2.348 185 N HA -0.112 4.646 4.740 0.030 0.000 0.185 185 N C 1.587 177.083 175.510 -0.023 0.000 1.019 185 N CA 2.163 55.215 53.050 0.003 0.000 0.880 185 N CB -0.928 37.561 38.487 0.003 0.000 0.965 185 N HN 0.407 nan 8.380 nan 0.000 0.437 186 T N -4.313 110.225 114.554 -0.026 0.000 3.176 186 T HA 0.113 4.480 4.350 0.030 0.000 0.263 186 T C 0.274 174.893 174.700 -0.135 0.000 1.021 186 T CA 0.087 62.147 62.100 -0.067 0.000 0.905 186 T CB -1.293 67.550 68.868 -0.042 0.000 1.057 186 T HN 0.395 nan 8.240 nan 0.000 0.558 187 T N 0.761 115.233 114.554 -0.136 0.000 3.361 187 T HA -0.226 4.142 4.350 0.030 0.000 0.417 187 T C -0.271 174.235 174.700 -0.323 0.000 0.769 187 T CA 0.302 62.201 62.100 -0.336 0.000 2.085 187 T CB -2.524 65.862 68.868 -0.803 0.000 1.689 187 T HN 0.647 nan 8.240 nan 0.000 0.639 188 N N 0.571 119.279 118.700 0.012 0.000 2.456 188 N HA 0.528 5.285 4.740 0.030 0.000 0.296 188 N C 0.455 175.947 175.510 -0.030 0.000 1.102 188 N CA -0.772 52.267 53.050 -0.018 0.000 0.924 188 N CB 1.237 39.714 38.487 -0.017 0.000 1.186 188 N HN 0.494 nan 8.380 nan 0.000 0.492 189 I N 0.807 121.201 120.570 -0.294 0.000 2.441 189 I HA 0.179 4.367 4.170 0.030 0.000 0.287 189 I C 1.204 177.184 176.117 -0.228 0.000 1.049 189 I CA -0.260 60.587 61.300 -0.755 0.000 1.381 189 I CB 0.944 38.376 38.000 -0.947 0.000 1.409 189 I HN 0.377 nan 8.210 nan 0.000 0.523 190 G N 3.906 112.669 108.800 -0.062 0.000 2.371 190 G HA2 0.488 4.466 3.960 0.030 0.000 0.326 190 G HA3 0.488 4.466 3.960 0.030 0.000 0.326 190 G C -0.091 174.927 174.900 0.197 0.000 1.127 190 G CA -0.441 44.724 45.100 0.107 0.000 0.885 190 G HN 0.685 nan 8.290 nan 0.000 0.477 191 S N 1.130 116.979 115.700 0.247 0.000 2.652 191 S HA 0.516 5.004 4.470 0.030 0.000 0.267 191 S C 0.805 175.543 174.600 0.231 0.000 1.201 191 S CA -0.680 57.704 58.200 0.307 0.000 0.996 191 S CB 0.438 63.958 63.200 0.533 0.000 1.054 191 S HN 0.920 nan 8.310 nan 0.000 0.561 192 I N -0.872 119.776 120.570 0.130 0.000 2.696 192 I HA 0.233 4.421 4.170 0.030 0.000 0.284 192 I C 0.483 176.677 176.117 0.129 0.000 1.129 192 I CA -0.355 60.947 61.300 0.003 0.000 1.410 192 I CB 0.173 38.030 38.000 -0.238 0.000 1.399 192 I HN 0.761 nan 8.210 nan 0.000 0.579 193 H N 5.611 124.671 119.070 -0.018 0.000 2.818 193 H HA 0.643 5.217 4.556 0.030 0.000 0.269 193 H C -0.576 174.706 175.328 -0.077 0.000 1.277 193 H CA -0.454 55.592 56.048 -0.003 0.000 1.290 193 H CB 0.454 30.201 29.762 -0.025 0.000 1.479 193 H HN 0.911 nan 8.280 nan 0.000 0.507 194 A N 3.944 126.723 122.820 -0.067 0.000 2.507 194 A HA 0.385 4.722 4.320 0.030 0.000 0.284 194 A C -1.316 176.205 177.584 -0.104 0.000 1.281 194 A CA -0.799 51.098 52.037 -0.234 0.000 0.744 194 A CB 1.067 19.873 19.000 -0.323 0.000 1.332 194 A HN 0.812 nan 8.150 nan 0.000 0.454 195 H N -1.073 118.038 119.070 0.068 0.000 2.481 195 H HA 0.338 4.912 4.556 0.030 0.000 0.339 195 H C 0.510 176.019 175.328 0.303 0.000 1.131 195 H CA 0.302 56.440 56.048 0.150 0.000 1.301 195 H CB 0.786 30.586 29.762 0.063 0.000 1.476 195 H HN 0.722 nan 8.280 nan 0.000 0.529 196 Y N 2.703 123.198 120.300 0.325 0.000 2.219 196 Y HA -0.388 4.179 4.550 0.028 0.000 0.283 196 Y C 2.236 178.245 175.900 0.181 0.000 1.191 196 Y CA 2.547 60.799 58.100 0.253 0.000 1.199 196 Y CB -0.458 38.097 38.460 0.158 0.000 0.972 196 Y HN 0.704 nan 8.280 nan 0.000 0.527 197 K N 0.346 120.760 120.400 0.023 0.000 2.148 197 K HA -0.140 4.198 4.320 0.030 0.000 0.204 197 K C 1.668 178.152 176.600 -0.192 0.000 1.050 197 K CA 1.781 57.980 56.287 -0.148 0.000 0.942 197 K CB -0.991 31.497 32.500 -0.021 0.000 0.724 197 K HN 0.693 nan 8.250 nan 0.000 0.446 198 D N -0.957 119.358 120.400 -0.141 0.000 2.224 198 D HA -0.026 4.632 4.640 0.030 0.000 0.205 198 D C 1.633 177.666 176.300 -0.446 0.000 0.965 198 D CA 0.886 54.721 54.000 -0.275 0.000 0.852 198 D CB -0.068 40.547 40.800 -0.310 0.000 0.947 198 D HN 0.486 nan 8.370 nan 0.000 0.494 199 F N 0.983 120.654 119.950 -0.465 0.000 2.149 199 F HA -0.113 4.434 4.527 0.033 0.000 0.294 199 F C 2.577 177.900 175.800 -0.795 0.000 1.095 199 F CA 0.430 57.970 58.000 -0.766 0.000 1.276 199 F CB -0.638 37.611 39.000 -1.252 0.000 1.023 199 F HN -0.224 nan 8.300 nan 0.000 0.480 200 V N 0.018 119.602 119.914 -0.551 0.000 2.343 200 V HA -0.261 3.877 4.120 0.030 0.000 0.247 200 V C 1.968 177.884 176.094 -0.296 0.000 1.051 200 V CA 1.999 64.053 62.300 -0.410 0.000 1.036 200 V CB -0.530 31.024 31.823 -0.448 0.000 0.654 200 V HN 0.335 nan 8.190 nan 0.000 0.451 201 E N -0.311 119.721 120.200 -0.281 0.000 2.285 201 E HA 0.118 4.485 4.350 0.030 0.000 0.194 201 E C 1.550 178.010 176.600 -0.233 0.000 0.997 201 E CA 0.590 56.857 56.400 -0.220 0.000 0.845 201 E CB 0.020 29.609 29.700 -0.185 0.000 0.782 201 E HN 0.660 nan 8.360 nan 0.000 0.491 202 G N 0.978 109.601 108.800 -0.296 0.000 2.182 202 G HA2 -0.328 3.650 3.960 0.030 0.000 0.248 202 G HA3 -0.328 3.650 3.960 0.030 0.000 0.248 202 G C 0.337 175.058 174.900 -0.298 0.000 1.042 202 G CA 0.398 45.306 45.100 -0.321 0.000 0.775 202 G HN 0.353 nan 8.290 nan 0.000 0.501 203 K N 0.195 120.419 120.400 -0.294 0.000 2.121 203 K HA 0.688 5.026 4.320 0.030 0.000 0.235 203 K C 1.201 177.637 176.600 -0.273 0.000 1.200 203 K CA 0.931 57.074 56.287 -0.241 0.000 1.115 203 K CB 0.108 32.483 32.500 -0.208 0.000 1.474 203 K HN 1.577 nan 8.250 nan 0.000 0.295 204 G N -0.057 108.592 108.800 -0.251 0.000 2.583 204 G HA2 0.502 4.480 3.960 0.030 0.000 0.280 204 G HA3 0.502 4.480 3.960 0.030 0.000 0.280 204 G C 0.837 175.636 174.900 -0.168 0.000 1.376 204 G CA 0.065 45.027 45.100 -0.230 0.000 1.043 204 G HN 0.921 nan 8.290 nan 0.000 0.538 205 I N -3.725 116.731 120.570 -0.191 0.000 3.939 205 I HA 0.488 4.676 4.170 0.030 0.000 0.313 205 I C -0.198 175.762 176.117 -0.261 0.000 1.274 205 I CA -0.291 60.847 61.300 -0.271 0.000 1.301 205 I CB 0.160 37.916 38.000 -0.407 0.000 1.105 205 I HN 0.069 nan 8.210 nan 0.000 0.427 206 F N 2.443 122.466 119.950 0.122 0.000 2.384 206 F HA 0.314 4.858 4.527 0.028 0.000 0.338 206 F C 1.251 177.268 175.800 0.362 0.000 1.103 206 F CA -0.239 57.911 58.000 0.249 0.000 1.157 206 F CB 0.475 39.719 39.000 0.406 0.000 1.167 206 F HN -0.064 nan 8.300 nan 0.000 0.529 207 D N 0.025 120.698 120.400 0.456 0.000 2.234 207 D HA -0.007 4.651 4.640 0.030 0.000 0.205 207 D C 0.565 177.035 176.300 0.284 0.000 0.962 207 D CA 0.981 55.182 54.000 0.335 0.000 0.855 207 D CB 0.181 41.106 40.800 0.208 0.000 0.951 207 D HN 0.441 nan 8.370 nan 0.000 0.500 208 S N -1.755 114.001 115.700 0.093 0.000 2.688 208 S HA 0.317 4.804 4.470 0.030 0.000 0.275 208 S C 0.633 174.703 174.600 -0.883 0.000 1.175 208 S CA -0.855 57.041 58.200 -0.508 0.000 0.818 208 S CB 2.176 65.239 63.200 -0.228 0.000 1.157 208 S HN -0.103 nan 8.310 nan 0.000 0.482 209 E N 0.232 119.692 120.200 -1.234 0.000 2.152 209 E HA -0.116 4.252 4.350 0.030 0.000 0.192 209 E C 0.677 177.163 176.600 -0.191 0.000 0.983 209 E CA 1.430 57.305 56.400 -0.876 0.000 0.818 209 E CB -0.152 29.049 29.700 -0.833 0.000 0.758 209 E HN 0.641 nan 8.360 nan 0.000 0.467 210 D N 0.427 120.732 120.400 -0.159 0.000 2.224 210 D HA -0.158 4.499 4.640 0.030 0.000 0.205 210 D C 1.597 177.906 176.300 0.014 0.000 0.965 210 D CA 0.707 54.694 54.000 -0.022 0.000 0.852 210 D CB -0.095 40.704 40.800 -0.000 0.000 0.947 210 D HN 0.357 nan 8.370 nan 0.000 0.494 211 E N -0.302 119.913 120.200 0.025 0.000 2.208 211 E HA -0.139 4.229 4.350 0.030 0.000 0.193 211 E C 1.757 178.256 176.600 -0.168 0.000 0.988 211 E CA 0.180 56.659 56.400 0.131 0.000 0.828 211 E CB 0.005 29.897 29.700 0.319 0.000 0.763 211 E HN 0.137 nan 8.360 nan 0.000 0.478 212 F N 1.164 120.815 119.950 -0.499 0.000 2.098 212 F HA -0.100 4.442 4.527 0.026 0.000 0.294 212 F C 1.778 177.393 175.800 -0.308 0.000 1.107 212 F CA 1.238 58.712 58.000 -0.877 0.000 1.234 212 F CB -0.456 38.332 39.000 -0.353 0.000 1.002 212 F HN -0.047 nan 8.300 nan 0.000 0.472 213 L N 0.186 121.252 121.223 -0.261 0.000 1.989 213 L HA -0.248 4.109 4.340 0.030 0.000 0.211 213 L C 2.315 179.090 176.870 -0.159 0.000 1.071 213 L CA 2.000 56.696 54.840 -0.240 0.000 0.749 213 L CB -0.953 41.108 42.059 0.004 0.000 0.890 213 L HN 0.165 nan 8.230 nan 0.000 0.431 214 D N -0.905 119.462 120.400 -0.055 0.000 2.104 214 D HA -0.280 4.377 4.640 0.030 0.000 0.194 214 D C 2.047 178.312 176.300 -0.059 0.000 0.994 214 D CA 1.306 55.332 54.000 0.043 0.000 0.830 214 D CB -0.140 40.781 40.800 0.203 0.000 0.959 214 D HN 0.299 nan 8.370 nan 0.000 0.452 215 Y N -0.841 119.172 120.300 -0.479 0.000 2.165 215 Y HA -0.172 4.395 4.550 0.028 0.000 0.286 215 Y C 1.717 177.305 175.900 -0.519 0.000 1.155 215 Y CA 1.728 59.346 58.100 -0.804 0.000 1.164 215 Y CB -0.473 37.397 38.460 -0.984 0.000 0.978 215 Y HN 0.103 nan 8.280 nan 0.000 0.513 216 W N 0.015 121.167 121.300 -0.246 0.000 2.770 216 W HA 0.089 4.772 4.660 0.038 0.000 0.256 216 W C 2.166 178.547 176.519 -0.230 0.000 1.291 216 W CA 0.324 57.477 57.345 -0.319 0.000 1.396 216 W CB 0.082 29.238 29.460 -0.507 0.000 1.114 216 W HN -0.160 nan 8.180 nan 0.000 0.637 217 R N -0.421 120.081 120.500 0.003 0.000 2.240 217 R HA 0.023 4.381 4.340 0.030 0.000 0.203 217 R C 0.640 176.966 176.300 0.042 0.000 1.011 217 R CA 0.802 56.913 56.100 0.018 0.000 1.007 217 R CB -0.177 30.121 30.300 -0.003 0.000 0.911 217 R HN 0.133 nan 8.270 nan 0.000 0.468 218 N N -0.830 117.882 118.700 0.020 0.000 2.177 218 N HA 0.002 4.760 4.740 0.030 0.000 0.218 218 N C -1.000 174.370 175.510 -0.234 0.000 1.182 218 N CA -0.236 52.804 53.050 -0.016 0.000 0.882 218 N CB 0.510 39.081 38.487 0.141 0.000 1.052 218 N HN 0.084 nan 8.380 nan 0.000 0.519 219 Y N 2.133 122.206 120.300 -0.378 0.000 2.359 219 Y HA 0.122 4.691 4.550 0.031 0.000 0.330 219 Y C 0.258 175.950 175.900 -0.347 0.000 1.143 219 Y CA -0.189 57.560 58.100 -0.585 0.000 1.318 219 Y CB 0.511 38.568 38.460 -0.673 0.000 1.234 219 Y HN 0.001 nan 8.280 nan 0.000 0.522 220 E N 5.505 125.347 120.200 -0.596 0.000 2.313 220 E HA 0.160 4.528 4.350 0.030 0.000 0.272 220 E C 0.630 177.153 176.600 -0.129 0.000 1.038 220 E CA -0.390 55.823 56.400 -0.312 0.000 0.863 220 E CB 1.190 30.653 29.700 -0.395 0.000 1.060 220 E HN 0.821 nan 8.360 nan 0.000 0.402 221 R N 0.176 120.723 120.500 0.079 0.000 2.189 221 R HA -0.036 4.322 4.340 0.030 0.000 0.223 221 R C 0.815 177.166 176.300 0.086 0.000 1.092 221 R CA 1.081 57.298 56.100 0.194 0.000 0.989 221 R CB 0.042 30.420 30.300 0.129 0.000 0.876 221 R HN 0.556 nan 8.270 nan 0.000 0.457 222 T N -4.190 110.343 114.554 -0.035 0.000 2.906 222 T HA 0.266 4.633 4.350 0.030 0.000 0.295 222 T C 0.775 175.402 174.700 -0.122 0.000 1.061 222 T CA -0.909 61.162 62.100 -0.049 0.000 1.000 222 T CB 2.106 70.953 68.868 -0.035 0.000 1.103 222 T HN -0.190 nan 8.240 nan 0.000 0.486 223 S N 0.942 116.587 115.700 -0.091 0.000 2.392 223 S HA -0.202 4.286 4.470 0.030 0.000 0.232 223 S C 2.744 177.273 174.600 -0.119 0.000 1.041 223 S CA 2.118 60.252 58.200 -0.109 0.000 1.026 223 S CB -0.987 62.179 63.200 -0.057 0.000 0.845 223 S HN 0.958 nan 8.310 nan 0.000 0.465 224 Q N 1.426 121.171 119.800 -0.092 0.000 1.975 224 Q HA -0.032 4.326 4.340 0.030 0.000 0.205 224 Q C 2.230 178.159 176.000 -0.119 0.000 0.990 224 Q CA 1.941 57.692 55.803 -0.086 0.000 0.845 224 Q CB -1.373 27.328 28.738 -0.062 0.000 0.913 224 Q HN 0.660 nan 8.270 nan 0.000 0.420 225 L N -0.251 120.889 121.223 -0.137 0.000 2.127 225 L HA -0.202 4.156 4.340 0.030 0.000 0.211 225 L C 2.909 179.620 176.870 -0.265 0.000 1.089 225 L CA 1.665 56.401 54.840 -0.174 0.000 0.757 225 L CB -0.369 41.591 42.059 -0.166 0.000 0.899 225 L HN 0.391 nan 8.230 nan 0.000 0.434 226 R N -0.125 120.185 120.500 -0.317 0.000 2.119 226 R HA -0.073 4.284 4.340 0.030 0.000 0.222 226 R C 2.511 178.629 176.300 -0.304 0.000 1.088 226 R CA 1.137 56.974 56.100 -0.438 0.000 0.984 226 R CB -0.927 29.070 30.300 -0.506 0.000 0.884 226 R HN 0.556 nan 8.270 nan 0.000 0.447 227 N N 1.896 120.477 118.700 -0.198 0.000 2.133 227 N HA -0.235 4.523 4.740 0.030 0.000 0.193 227 N C 1.501 176.944 175.510 -0.111 0.000 1.012 227 N CA 2.088 55.063 53.050 -0.125 0.000 0.871 227 N CB -0.593 37.841 38.487 -0.090 0.000 1.011 227 N HN 0.247 nan 8.380 nan 0.000 0.435 228 D N -1.550 118.772 120.400 -0.130 0.000 2.346 228 D HA 0.030 4.688 4.640 0.030 0.000 0.206 228 D C 1.691 177.917 176.300 -0.124 0.000 1.001 228 D CA 0.488 54.432 54.000 -0.093 0.000 0.871 228 D CB 0.266 41.023 40.800 -0.071 0.000 0.943 228 D HN 0.610 nan 8.370 nan 0.000 0.518 229 K N -0.356 119.881 120.400 -0.273 0.000 2.167 229 K HA -0.005 4.333 4.320 0.030 0.000 0.214 229 K C -0.593 175.734 176.600 -0.455 0.000 1.024 229 K CA 0.462 56.465 56.287 -0.474 0.000 0.951 229 K CB 0.614 32.644 32.500 -0.783 0.000 0.907 229 K HN 0.004 nan 8.250 nan 0.000 0.459 230 Y N -2.282 117.765 120.300 -0.422 0.000 2.380 230 Y HA 0.359 4.926 4.550 0.028 0.000 0.320 230 Y C -1.030 174.693 175.900 -0.295 0.000 1.272 230 Y CA -1.284 56.638 58.100 -0.296 0.000 1.165 230 Y CB -0.072 38.220 38.460 -0.280 0.000 1.319 230 Y HN -0.018 nan 8.280 nan 0.000 0.443 231 N N 1.985 120.725 118.700 0.068 0.000 2.184 231 N HA 0.102 4.860 4.740 0.030 0.000 0.206 231 N C -0.987 174.622 175.510 0.165 0.000 1.151 231 N CA 0.483 53.540 53.050 0.011 0.000 0.878 231 N CB 0.325 38.785 38.487 -0.044 0.000 1.014 231 N HN 0.925 nan 8.380 nan 0.000 0.512 232 N N -1.377 117.481 118.700 0.264 0.000 3.308 232 N HA 0.064 4.822 4.740 0.030 0.000 0.276 232 N C 0.353 176.008 175.510 0.243 0.000 1.533 232 N CA -0.657 52.528 53.050 0.225 0.000 0.878 232 N CB 0.291 38.834 38.487 0.094 0.000 1.566 232 N HN -0.249 nan 8.380 nan 0.000 0.546 233 I N 0.341 120.919 120.570 0.013 0.000 2.315 233 I HA -0.082 4.105 4.170 0.030 0.000 0.248 233 I C 1.516 177.692 176.117 0.099 0.000 1.117 233 I CA 1.644 62.922 61.300 -0.037 0.000 1.404 233 I CB -0.570 37.235 38.000 -0.324 0.000 1.071 233 I HN 0.594 nan 8.210 nan 0.000 0.419 234 S N 0.343 116.075 115.700 0.055 0.000 2.345 234 S HA -0.184 4.304 4.470 0.030 0.000 0.220 234 S C 1.843 176.495 174.600 0.086 0.000 1.031 234 S CA 1.546 59.776 58.200 0.051 0.000 0.996 234 S CB -0.461 62.754 63.200 0.026 0.000 0.882 234 S HN 0.550 nan 8.310 nan 0.000 0.445 235 E N 0.073 120.345 120.200 0.120 0.000 2.110 235 E HA -0.193 4.175 4.350 0.030 0.000 0.193 235 E C 1.898 178.617 176.600 0.197 0.000 0.988 235 E CA 1.261 57.755 56.400 0.157 0.000 0.804 235 E CB -0.282 29.520 29.700 0.170 0.000 0.745 235 E HN 0.657 nan 8.360 nan 0.000 0.458 236 Y N 1.888 122.173 120.300 -0.025 0.000 2.114 236 Y HA -0.196 4.373 4.550 0.032 0.000 0.284 236 Y C 2.150 178.127 175.900 0.128 0.000 1.143 236 Y CA 1.639 59.586 58.100 -0.255 0.000 1.135 236 Y CB -0.155 38.069 38.460 -0.394 0.000 0.980 236 Y HN -0.204 nan 8.280 nan 0.000 0.499 237 R N 0.210 120.647 120.500 -0.105 0.000 2.096 237 R HA -0.161 4.197 4.340 0.030 0.000 0.235 237 R C 1.936 178.206 176.300 -0.050 0.000 1.127 237 R CA 1.431 57.437 56.100 -0.156 0.000 0.968 237 R CB -0.291 29.999 30.300 -0.016 0.000 0.861 237 R HN 0.437 nan 8.270 nan 0.000 0.440 238 N N -0.167 118.557 118.700 0.041 0.000 2.142 238 N HA -0.200 4.558 4.740 0.030 0.000 0.186 238 N C 1.308 176.916 175.510 0.164 0.000 1.023 238 N CA 1.015 54.119 53.050 0.091 0.000 0.852 238 N CB -0.465 38.084 38.487 0.103 0.000 0.998 238 N HN 0.315 nan 8.380 nan 0.000 0.424 239 W N 2.424 123.709 121.300 -0.024 0.000 2.338 239 W HA -0.054 4.625 4.660 0.031 0.000 0.304 239 W C 1.785 178.274 176.519 -0.051 0.000 1.212 239 W CA 1.001 58.347 57.345 0.001 0.000 1.264 239 W CB -0.219 29.287 29.460 0.077 0.000 1.142 239 W HN -0.090 nan 8.180 nan 0.000 0.512 240 I N -0.265 120.189 120.570 -0.193 0.000 2.252 240 I HA -0.299 3.889 4.170 0.030 0.000 0.245 240 I C 2.249 178.249 176.117 -0.195 0.000 1.102 240 I CA 1.599 62.675 61.300 -0.373 0.000 1.385 240 I CB -1.836 35.940 38.000 -0.374 0.000 1.064 240 I HN 0.065 nan 8.210 nan 0.000 0.414 241 Y N 2.503 122.691 120.300 -0.188 0.000 2.114 241 Y HA -0.351 4.217 4.550 0.029 0.000 0.282 241 Y C 2.858 178.680 175.900 -0.130 0.000 1.165 241 Y CA 3.089 61.112 58.100 -0.128 0.000 1.148 241 Y CB -0.649 37.765 38.460 -0.077 0.000 0.972 241 Y HN 0.173 nan 8.280 nan 0.000 0.504 242 R N 0.474 120.904 120.500 -0.118 0.000 2.280 242 R HA 0.266 4.624 4.340 0.030 0.000 0.207 242 R C 1.796 177.945 176.300 -0.251 0.000 1.043 242 R CA 1.288 57.275 56.100 -0.189 0.000 1.006 242 R CB -1.626 28.641 30.300 -0.056 0.000 0.885 242 R HN 0.955 nan 8.270 nan 0.000 0.467 243 G N -0.483 108.127 108.800 -0.316 0.000 2.151 243 G HA2 -0.177 3.800 3.960 0.030 0.000 0.156 243 G HA3 -0.177 3.800 3.960 0.030 0.000 0.156 243 G C 0.233 174.858 174.900 -0.459 0.000 1.017 243 G CA -0.058 44.848 45.100 -0.323 0.000 0.686 243 G HN 0.766 nan 8.290 nan 0.000 0.503 244 R N -2.104 117.926 120.500 -0.784 0.000 3.184 244 R HA -0.020 4.337 4.340 0.030 0.000 0.257 244 R C 0.536 176.446 176.300 -0.650 0.000 0.999 244 R CA 1.833 57.032 56.100 -1.502 0.000 0.670 244 R CB -2.414 27.127 30.300 -1.266 0.000 1.197 244 R HN 1.707 nan 8.270 nan 0.000 0.419 245 K N 0.000 120.199 120.400 -0.335 0.000 2.780 245 K HA 0.000 4.338 4.320 0.030 0.000 0.191 245 K CA 0.000 56.299 56.287 0.020 0.000 0.838 245 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543