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 3hja_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLAINGFGR IGRNVFKIAF ERGIDIVAIN DLTDPKTLAH LLKYDSTFGV DATA SEQUENCE YNKKVESRDG AIVVDGREIK IIAERDPKNL PWAKLGIDVV IESTGVFSSA DATA SEQUENCE TSDKGGYLDH VNHAGAKKVI LTVPAKDEIK TIVLGVNDHD INSDLKAVSN DATA SEQUENCE ASCTTNCLAP LAKVLHESFG IEQGLMTTVH AYTNDQRILD LPHSDLRRAR DATA SEQUENCE AAALSIIPTS TGAAKAVGLV LPELKGKLNG TSMRVPVPTG SIVDLTVQLK DATA SEQUENCE KKDVTKEEIN SVLRKASETP ELKGILGYTE DPIVSSDIKG NSHSSIVDGL DATA SEQUENCE ETMVLENGFA KILSWYDNEF GYSTRVVDLA QKLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 K N 2.004 122.367 120.400 -0.061 0.000 2.293 2 K HA 0.726 5.046 4.320 0.000 0.000 0.267 2 K C -1.671 174.871 176.600 -0.097 0.000 1.010 2 K CA -0.732 55.517 56.287 -0.063 0.000 0.875 2 K CB 2.135 34.611 32.500 -0.039 0.000 1.106 2 K HN 0.679 nan 8.250 nan 0.000 0.450 3 L N 2.307 123.467 121.223 -0.104 0.000 2.325 3 L HA 0.627 4.967 4.340 0.000 0.000 0.278 3 L C -1.087 175.679 176.870 -0.173 0.000 1.023 3 L CA -0.189 54.567 54.840 -0.140 0.000 0.811 3 L CB 1.693 43.687 42.059 -0.108 0.000 1.249 3 L HN 0.776 nan 8.230 nan 0.000 0.431 4 A N 5.413 128.049 122.820 -0.307 0.000 2.401 4 A HA 0.813 5.133 4.320 0.000 0.000 0.310 4 A C -1.114 176.305 177.584 -0.275 0.000 1.075 4 A CA -0.520 51.276 52.037 -0.403 0.000 0.746 4 A CB 1.034 19.396 19.000 -1.062 0.000 1.277 4 A HN 0.635 nan 8.150 nan 0.000 0.425 5 I N 1.772 122.294 120.570 -0.079 0.000 2.389 5 I HA 0.258 4.428 4.170 0.000 0.000 0.288 5 I C -0.504 175.702 176.117 0.148 0.000 0.999 5 I CA -0.511 60.826 61.300 0.063 0.000 1.129 5 I CB 1.940 40.087 38.000 0.244 0.000 1.288 5 I HN 0.663 nan 8.210 nan 0.000 0.444 6 N N 4.674 123.462 118.700 0.147 0.000 2.469 6 N HA 0.598 5.338 4.740 0.000 0.000 0.253 6 N C -0.262 175.416 175.510 0.279 0.000 0.970 6 N CA 0.125 53.347 53.050 0.286 0.000 0.940 6 N CB 1.254 39.950 38.487 0.349 0.000 1.128 6 N HN 0.839 nan 8.380 nan 0.000 0.503 7 G N 2.952 111.925 108.800 0.289 0.000 2.860 7 G HA2 -0.208 3.752 3.960 0.000 0.000 0.547 7 G HA3 -0.208 3.752 3.960 0.000 0.000 0.547 7 G C -0.674 174.393 174.900 0.277 0.000 1.103 7 G CA -0.785 44.465 45.100 0.250 0.000 1.126 7 G HN 0.503 nan 8.290 nan 0.000 0.490 8 F N 3.551 123.553 119.950 0.087 0.000 2.752 8 F HA 0.522 5.048 4.527 -0.000 0.000 0.332 8 F C 1.182 177.008 175.800 0.044 0.000 1.188 8 F CA -0.021 58.012 58.000 0.056 0.000 1.296 8 F CB -0.172 38.845 39.000 0.029 0.000 1.526 8 F HN 0.573 nan 8.300 nan 0.000 0.576 9 G N 1.177 109.972 108.800 -0.008 0.000 2.773 9 G HA2 0.139 4.099 3.960 0.000 0.000 0.186 9 G HA3 0.139 4.099 3.960 0.000 0.000 0.186 9 G C 1.097 175.935 174.900 -0.103 0.000 1.411 9 G CA -0.361 44.716 45.100 -0.039 0.000 1.054 9 G HN 0.136 nan 8.290 nan 0.000 0.579 10 R N -0.668 119.819 120.500 -0.021 0.000 2.073 10 R HA -0.033 4.307 4.340 0.000 0.000 0.234 10 R C 2.443 178.756 176.300 0.021 0.000 1.134 10 R CA 0.812 56.919 56.100 0.013 0.000 0.952 10 R CB -0.972 29.367 30.300 0.065 0.000 0.850 10 R HN 0.389 nan 8.270 nan 0.000 0.433 11 I N 0.084 120.679 120.570 0.041 0.000 2.163 11 I HA -0.095 4.075 4.170 0.000 0.000 0.240 11 I C 2.475 178.608 176.117 0.026 0.000 1.081 11 I CA 1.545 62.887 61.300 0.071 0.000 1.353 11 I CB -1.904 36.168 38.000 0.120 0.000 1.054 11 I HN 0.208 nan 8.210 nan 0.000 0.407 12 G N 1.168 109.975 108.800 0.012 0.000 2.513 12 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 12 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 12 G C 1.891 176.718 174.900 -0.122 0.000 1.160 12 G CA 0.646 45.762 45.100 0.027 0.000 0.767 12 G HN 0.346 nan 8.290 nan 0.000 0.571 13 R N -0.049 120.183 120.500 -0.447 0.000 2.090 13 R HA 0.015 4.356 4.340 0.000 0.000 0.228 13 R C 2.374 178.563 176.300 -0.185 0.000 1.110 13 R CA 0.937 56.664 56.100 -0.623 0.000 0.973 13 R CB -0.307 29.530 30.300 -0.771 0.000 0.869 13 R HN 0.286 nan 8.270 nan 0.000 0.440 14 N N 0.517 119.158 118.700 -0.099 0.000 2.188 14 N HA -0.103 4.637 4.740 0.000 0.000 0.184 14 N C 1.920 177.390 175.510 -0.068 0.000 1.018 14 N CA 0.978 53.993 53.050 -0.059 0.000 0.858 14 N CB -0.093 38.374 38.487 -0.034 0.000 0.989 14 N HN -0.003 nan 8.380 nan 0.000 0.426 15 V N 1.409 121.306 119.914 -0.029 0.000 2.295 15 V HA -0.227 3.893 4.120 0.000 0.000 0.246 15 V C 2.047 178.171 176.094 0.050 0.000 1.049 15 V CA 1.373 63.662 62.300 -0.019 0.000 1.024 15 V CB -0.705 31.128 31.823 0.016 0.000 0.648 15 V HN 0.174 nan 8.190 nan 0.000 0.447 16 F N 1.185 121.142 119.950 0.012 0.000 2.065 16 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 16 F C 2.451 178.300 175.800 0.083 0.000 1.112 16 F CA 2.213 60.274 58.000 0.102 0.000 1.212 16 F CB -0.210 38.922 39.000 0.220 0.000 0.975 16 F HN 0.016 nan 8.300 nan 0.000 0.476 17 K N 0.232 120.772 120.400 0.234 0.000 2.057 17 K HA -0.143 4.177 4.320 0.000 0.000 0.207 17 K C 2.047 178.717 176.600 0.117 0.000 1.049 17 K CA 1.979 58.369 56.287 0.172 0.000 0.931 17 K CB -0.331 32.203 32.500 0.058 0.000 0.714 17 K HN 0.365 nan 8.250 nan 0.000 0.440 18 I N 0.937 121.514 120.570 0.011 0.000 2.202 18 I HA -0.259 3.911 4.170 0.000 0.000 0.242 18 I C 2.535 178.625 176.117 -0.045 0.000 1.091 18 I CA 1.100 62.373 61.300 -0.044 0.000 1.368 18 I CB -0.387 37.498 38.000 -0.192 0.000 1.058 18 I HN 0.135 nan 8.210 nan 0.000 0.410 19 A N 0.626 123.399 122.820 -0.078 0.000 1.883 19 A HA -0.277 4.043 4.320 0.000 0.000 0.217 19 A C 2.286 179.800 177.584 -0.116 0.000 1.186 19 A CA 1.635 53.607 52.037 -0.109 0.000 0.624 19 A CB -1.122 17.801 19.000 -0.129 0.000 0.822 19 A HN 0.450 nan 8.150 nan 0.000 0.444 20 F N 0.548 120.313 119.950 -0.308 0.000 2.126 20 F HA -0.176 4.350 4.527 -0.000 0.000 0.299 20 F C 2.216 177.947 175.800 -0.115 0.000 1.096 20 F CA 2.202 60.029 58.000 -0.289 0.000 1.255 20 F CB -0.110 38.654 39.000 -0.394 0.000 0.997 20 F HN 0.290 nan 8.300 nan 0.000 0.479 21 E N 0.393 120.697 120.200 0.174 0.000 2.209 21 E HA -0.175 4.175 4.350 0.000 0.000 0.196 21 E C 1.997 178.579 176.600 -0.030 0.000 0.993 21 E CA 1.192 57.656 56.400 0.108 0.000 0.819 21 E CB -0.165 29.614 29.700 0.133 0.000 0.745 21 E HN 0.350 nan 8.360 nan 0.000 0.477 22 R N -1.476 118.981 120.500 -0.071 0.000 2.313 22 R HA 0.137 4.477 4.340 0.000 0.000 0.199 22 R C 1.046 177.264 176.300 -0.138 0.000 0.958 22 R CA 0.565 56.610 56.100 -0.092 0.000 1.047 22 R CB 0.257 30.505 30.300 -0.086 0.000 0.955 22 R HN 0.267 nan 8.270 nan 0.000 0.481 23 G N 1.439 110.109 108.800 -0.218 0.000 2.143 23 G HA2 -0.279 3.681 3.960 0.000 0.000 0.249 23 G HA3 -0.279 3.681 3.960 0.000 0.000 0.249 23 G C 0.252 175.011 174.900 -0.234 0.000 0.981 23 G CA -0.216 44.726 45.100 -0.263 0.000 0.665 23 G HN 0.245 nan 8.290 nan 0.000 0.528 24 I N 0.996 121.438 120.570 -0.213 0.000 2.692 24 I HA 0.115 4.285 4.170 0.000 0.000 0.284 24 I C 0.586 176.594 176.117 -0.182 0.000 1.159 24 I CA -0.108 61.091 61.300 -0.169 0.000 1.423 24 I CB 0.574 38.489 38.000 -0.141 0.000 1.380 24 I HN 0.074 nan 8.210 nan 0.000 0.580 25 D N 7.598 127.921 120.400 -0.129 0.000 2.402 25 D HA 0.226 4.866 4.640 0.000 0.000 0.235 25 D C -0.316 175.945 176.300 -0.066 0.000 1.226 25 D CA -0.131 53.811 54.000 -0.096 0.000 0.918 25 D CB 0.172 40.933 40.800 -0.066 0.000 1.043 25 D HN 0.214 nan 8.370 nan 0.000 0.506 26 I N 4.688 125.230 120.570 -0.046 0.000 2.291 26 I HA 0.031 4.201 4.170 0.000 0.000 0.292 26 I C 1.455 177.613 176.117 0.067 0.000 1.064 26 I CA -0.572 60.731 61.300 0.006 0.000 1.269 26 I CB 1.474 39.481 38.000 0.011 0.000 1.418 26 I HN 0.207 nan 8.210 nan 0.000 0.485 27 V N 5.752 125.689 119.914 0.038 0.000 2.379 27 V HA 0.127 4.247 4.120 0.000 0.000 0.243 27 V C 0.974 177.132 176.094 0.106 0.000 1.035 27 V CA 1.349 63.688 62.300 0.065 0.000 1.035 27 V CB -0.129 31.723 31.823 0.050 0.000 0.673 27 V HN 0.838 nan 8.190 nan 0.000 0.457 28 A N -0.887 121.997 122.820 0.107 0.000 2.606 28 A HA 0.788 5.108 4.320 0.000 0.000 0.293 28 A C -1.442 176.221 177.584 0.132 0.000 1.082 28 A CA -0.441 51.692 52.037 0.160 0.000 0.685 28 A CB 1.570 20.764 19.000 0.324 0.000 1.284 28 A HN 0.133 nan 8.150 nan 0.000 0.408 29 I N 1.344 121.975 120.570 0.101 0.000 2.498 29 I HA 0.364 4.534 4.170 0.000 0.000 0.290 29 I C -0.507 175.686 176.117 0.126 0.000 1.032 29 I CA -0.573 60.749 61.300 0.038 0.000 1.073 29 I CB 2.324 40.131 38.000 -0.321 0.000 1.251 29 I HN 0.713 nan 8.210 nan 0.000 0.426 30 N N 4.695 123.539 118.700 0.241 0.000 2.362 30 N HA 0.465 5.205 4.740 0.000 0.000 0.298 30 N C -1.356 174.275 175.510 0.200 0.000 1.048 30 N CA -0.201 52.987 53.050 0.230 0.000 0.858 30 N CB 1.832 40.518 38.487 0.331 0.000 1.218 30 N HN 0.669 nan 8.380 nan 0.000 0.488 31 D N 1.834 122.322 120.400 0.147 0.000 3.455 31 D HA 0.311 4.951 4.640 0.000 0.000 0.320 31 D C -0.624 175.744 176.300 0.115 0.000 1.401 31 D CA -0.252 53.840 54.000 0.154 0.000 0.982 31 D CB 0.588 41.486 40.800 0.164 0.000 1.397 31 D HN 0.430 nan 8.370 nan 0.000 0.607 32 L N 0.785 122.068 121.223 0.099 0.000 3.168 32 L HA 0.271 4.611 4.340 0.000 0.000 0.277 32 L C 0.484 177.388 176.870 0.058 0.000 1.245 32 L CA 0.102 54.986 54.840 0.073 0.000 1.035 32 L CB 1.247 43.347 42.059 0.069 0.000 1.399 32 L HN 0.223 nan 8.230 nan 0.000 0.580 33 T N -1.450 113.139 114.554 0.058 0.000 2.647 33 T HA 0.355 4.705 4.350 0.000 0.000 0.295 33 T C -1.729 172.993 174.700 0.037 0.000 1.126 33 T CA -0.507 61.622 62.100 0.048 0.000 1.040 33 T CB 1.663 70.567 68.868 0.060 0.000 1.472 33 T HN 0.208 nan 8.240 nan 0.000 0.500 34 D N 0.364 120.784 120.400 0.033 0.000 2.388 34 D HA 0.429 5.069 4.640 0.000 0.000 0.254 34 D C -1.990 174.322 176.300 0.020 0.000 1.111 34 D CA -1.937 52.076 54.000 0.022 0.000 0.993 34 D CB 0.125 40.936 40.800 0.019 0.000 1.118 34 D HN 0.164 nan 8.370 nan 0.000 0.502 35 P HA -0.118 nan 4.420 nan 0.000 0.218 35 P C 1.323 178.635 177.300 0.021 0.000 1.148 35 P CA 2.520 65.617 63.100 -0.004 0.000 0.822 35 P CB -0.135 31.561 31.700 -0.006 0.000 0.784 36 K N -0.458 119.962 120.400 0.033 0.000 2.057 36 K HA -0.118 4.202 4.320 0.000 0.000 0.207 36 K C 2.134 178.788 176.600 0.091 0.000 1.049 36 K CA 2.317 58.636 56.287 0.054 0.000 0.931 36 K CB -2.202 30.320 32.500 0.036 0.000 0.714 36 K HN 0.163 nan 8.250 nan 0.000 0.440 37 T N 1.486 116.087 114.554 0.079 0.000 2.708 37 T HA -0.041 4.309 4.350 0.000 0.000 0.266 37 T C 2.041 176.836 174.700 0.158 0.000 1.037 37 T CA 1.408 63.577 62.100 0.115 0.000 1.146 37 T CB -0.273 68.645 68.868 0.084 0.000 0.865 37 T HN 0.349 nan 8.240 nan 0.000 0.435 38 L N 0.720 122.016 121.223 0.121 0.000 2.056 38 L HA -0.062 4.278 4.340 0.000 0.000 0.207 38 L C 3.117 180.078 176.870 0.151 0.000 1.078 38 L CA 1.218 56.154 54.840 0.160 0.000 0.749 38 L CB -0.788 41.281 42.059 0.017 0.000 0.901 38 L HN 0.250 nan 8.230 nan 0.000 0.433 39 A N -0.365 122.501 122.820 0.077 0.000 1.877 39 A HA -0.306 4.014 4.320 0.000 0.000 0.216 39 A C 2.123 179.765 177.584 0.097 0.000 1.186 39 A CA 2.059 54.129 52.037 0.056 0.000 0.620 39 A CB -0.880 18.148 19.000 0.048 0.000 0.822 39 A HN 0.517 nan 8.150 nan 0.000 0.443 40 H N -0.237 118.880 119.070 0.078 0.000 2.353 40 H HA 0.006 4.562 4.556 -0.000 0.000 0.300 40 H C 1.725 177.138 175.328 0.143 0.000 1.090 40 H CA 1.938 58.068 56.048 0.137 0.000 1.327 40 H CB -0.230 29.619 29.762 0.145 0.000 1.383 40 H HN 0.368 nan 8.280 nan 0.000 0.508 41 L N -0.587 120.700 121.223 0.107 0.000 2.141 41 L HA -0.113 4.227 4.340 0.000 0.000 0.209 41 L C 2.337 179.167 176.870 -0.067 0.000 1.094 41 L CA 0.660 55.517 54.840 0.027 0.000 0.763 41 L CB -0.305 41.801 42.059 0.079 0.000 0.908 41 L HN 0.302 nan 8.230 nan 0.000 0.437 42 L N 0.253 121.440 121.223 -0.060 0.000 2.056 42 L HA -0.196 4.144 4.340 0.000 0.000 0.207 42 L C 2.516 179.272 176.870 -0.190 0.000 1.078 42 L CA 1.788 56.518 54.840 -0.184 0.000 0.749 42 L CB -0.435 41.529 42.059 -0.158 0.000 0.901 42 L HN 0.053 nan 8.230 nan 0.000 0.433 43 K N -0.804 119.494 120.400 -0.170 0.000 2.057 43 K HA -0.112 4.208 4.320 0.000 0.000 0.206 43 K C -0.333 175.988 176.600 -0.464 0.000 1.050 43 K CA 1.340 57.438 56.287 -0.314 0.000 0.935 43 K CB -0.228 31.966 32.500 -0.509 0.000 0.715 43 K HN 0.327 nan 8.250 nan 0.000 0.439 44 Y N 1.028 121.230 120.300 -0.163 0.000 2.388 44 Y HA 0.295 4.845 4.550 -0.000 0.000 0.328 44 Y C -0.859 174.977 175.900 -0.106 0.000 0.963 44 Y CA -1.625 56.383 58.100 -0.153 0.000 1.240 44 Y CB 1.195 39.481 38.460 -0.291 0.000 1.118 44 Y HN -0.033 nan 8.280 nan 0.000 0.484 45 D N 1.533 121.990 120.400 0.094 0.000 2.381 45 D HA 0.198 4.838 4.640 0.000 0.000 0.235 45 D C 0.376 176.707 176.300 0.051 0.000 1.068 45 D CA -0.007 54.033 54.000 0.067 0.000 0.832 45 D CB 1.775 42.637 40.800 0.104 0.000 1.101 45 D HN 0.503 nan 8.370 nan 0.000 0.515 46 S N 1.833 117.542 115.700 0.016 0.000 2.382 46 S HA -0.120 4.350 4.470 0.000 0.000 0.228 46 S C 1.775 176.322 174.600 -0.088 0.000 1.027 46 S CA 1.246 59.437 58.200 -0.016 0.000 0.991 46 S CB 0.180 63.374 63.200 -0.010 0.000 0.823 46 S HN 0.581 nan 8.310 nan 0.000 0.469 47 T N 0.758 115.204 114.554 -0.180 0.000 2.894 47 T HA 0.136 4.486 4.350 0.000 0.000 0.258 47 T C 0.980 175.354 174.700 -0.543 0.000 1.043 47 T CA 0.877 62.700 62.100 -0.462 0.000 1.141 47 T CB -0.192 68.239 68.868 -0.728 0.000 0.873 47 T HN 0.368 nan 8.240 nan 0.000 0.449 48 F N 0.698 120.638 119.950 -0.017 0.000 2.706 48 F HA 0.506 5.033 4.527 -0.000 0.000 0.308 48 F C 1.586 177.379 175.800 -0.012 0.000 1.095 48 F CA 0.005 57.986 58.000 -0.032 0.000 1.244 48 F CB 0.205 39.188 39.000 -0.029 0.000 1.063 48 F HN 0.366 nan 8.300 nan 0.000 0.582 49 G N 0.196 109.080 108.800 0.140 0.000 2.500 49 G HA2 -0.079 3.881 3.960 0.000 0.000 0.209 49 G HA3 -0.079 3.881 3.960 0.000 0.000 0.209 49 G C -1.219 173.758 174.900 0.127 0.000 1.283 49 G CA -0.835 44.334 45.100 0.115 0.000 0.960 49 G HN -0.052 nan 8.290 nan 0.000 0.528 50 V N 1.024 121.005 119.914 0.112 0.000 2.461 50 V HA 0.383 4.503 4.120 0.000 0.000 0.275 50 V C 0.446 176.592 176.094 0.085 0.000 1.047 50 V CA -0.438 61.906 62.300 0.072 0.000 0.955 50 V CB 1.080 32.949 31.823 0.076 0.000 0.988 50 V HN 0.761 nan 8.190 nan 0.000 0.471 51 Y N 4.782 125.013 120.300 -0.114 0.000 2.677 51 Y HA 0.054 4.604 4.550 0.000 0.000 0.335 51 Y C 1.038 176.884 175.900 -0.090 0.000 1.162 51 Y CA -0.705 57.343 58.100 -0.088 0.000 1.483 51 Y CB -0.038 38.353 38.460 -0.115 0.000 1.209 51 Y HN 0.690 nan 8.280 nan 0.000 0.528 52 N N 6.127 124.709 118.700 -0.197 0.000 3.259 52 N HA 0.137 4.877 4.740 0.000 0.000 0.308 52 N C -0.877 174.433 175.510 -0.334 0.000 1.334 52 N CA -0.110 52.816 53.050 -0.206 0.000 1.202 52 N CB 0.150 38.574 38.487 -0.105 0.000 1.485 52 N HN 0.438 nan 8.380 nan 0.000 0.549 53 K N 0.194 120.318 120.400 -0.460 0.000 2.480 53 K HA 0.284 4.604 4.320 0.000 0.000 0.258 53 K C -0.699 175.760 176.600 -0.235 0.000 0.990 53 K CA -0.924 55.119 56.287 -0.407 0.000 0.857 53 K CB 2.211 34.282 32.500 -0.714 0.000 1.384 53 K HN -0.039 nan 8.250 nan 0.000 0.446 54 K N 2.184 122.503 120.400 -0.135 0.000 2.315 54 K HA 0.179 4.499 4.320 0.000 0.000 0.291 54 K C -1.062 175.510 176.600 -0.047 0.000 1.074 54 K CA -0.230 56.016 56.287 -0.067 0.000 0.936 54 K CB 0.388 32.871 32.500 -0.028 0.000 1.049 54 K HN 0.251 nan 8.250 nan 0.000 0.471 55 V N 4.945 124.837 119.914 -0.036 0.000 2.384 55 V HA 0.307 4.427 4.120 0.000 0.000 0.287 55 V C -0.407 175.694 176.094 0.011 0.000 1.020 55 V CA -0.661 61.636 62.300 -0.004 0.000 0.850 55 V CB 1.391 33.218 31.823 0.007 0.000 0.987 55 V HN 0.819 nan 8.190 nan 0.000 0.436 56 E N 2.189 122.402 120.200 0.021 0.000 2.359 56 E HA 0.735 5.085 4.350 0.000 0.000 0.266 56 E C -0.892 175.724 176.600 0.027 0.000 0.920 56 E CA -0.695 55.722 56.400 0.029 0.000 0.788 56 E CB 2.478 32.196 29.700 0.030 0.000 1.279 56 E HN 0.744 nan 8.360 nan 0.000 0.438 57 S N 0.968 116.686 115.700 0.030 0.000 2.542 57 S HA 0.785 5.255 4.470 0.000 0.000 0.293 57 S C -0.452 174.162 174.600 0.023 0.000 1.089 57 S CA -0.975 57.239 58.200 0.023 0.000 0.961 57 S CB 1.876 65.092 63.200 0.028 0.000 1.062 57 S HN 0.649 nan 8.310 nan 0.000 0.483 58 R N 0.188 120.699 120.500 0.019 0.000 2.906 58 R HA 0.556 4.896 4.340 0.000 0.000 0.258 58 R C -1.782 174.527 176.300 0.015 0.000 1.156 58 R CA -1.018 55.093 56.100 0.019 0.000 0.996 58 R CB -0.134 30.179 30.300 0.021 0.000 1.259 58 R HN 0.436 nan 8.270 nan 0.000 0.462 59 D N 0.683 121.091 120.400 0.015 0.000 2.412 59 D HA 0.166 4.806 4.640 0.000 0.000 0.257 59 D C 0.970 177.277 176.300 0.013 0.000 1.217 59 D CA 1.912 55.919 54.000 0.012 0.000 0.897 59 D CB 0.606 41.413 40.800 0.012 0.000 1.132 59 D HN 0.812 nan 8.370 nan 0.000 0.493 60 G N 1.453 110.259 108.800 0.010 0.000 2.203 60 G HA2 -0.038 3.922 3.960 0.000 0.000 0.263 60 G HA3 -0.038 3.922 3.960 0.000 0.000 0.263 60 G C 0.281 175.188 174.900 0.012 0.000 1.012 60 G CA 0.509 45.615 45.100 0.010 0.000 0.749 60 G HN 0.914 nan 8.290 nan 0.000 0.512 61 A N -1.029 121.796 122.820 0.008 0.000 2.612 61 A HA 0.852 5.172 4.320 0.000 0.000 0.293 61 A C -0.331 177.251 177.584 -0.002 0.000 1.075 61 A CA -0.289 51.753 52.037 0.009 0.000 0.680 61 A CB 1.227 20.244 19.000 0.028 0.000 1.279 61 A HN 1.708 nan 8.150 nan 0.000 0.411 62 I N -1.240 119.323 120.570 -0.011 0.000 2.797 62 I HA 0.919 5.090 4.170 0.000 0.000 0.307 62 I C -1.111 175.026 176.117 0.034 0.000 1.033 62 I CA -1.184 60.109 61.300 -0.012 0.000 1.071 62 I CB 2.121 40.074 38.000 -0.079 0.000 1.255 62 I HN 0.285 nan 8.210 nan 0.000 0.445 63 V N 4.675 124.615 119.914 0.042 0.000 2.531 63 V HA 0.482 4.602 4.120 0.000 0.000 0.301 63 V C -0.319 175.820 176.094 0.074 0.000 1.034 63 V CA -0.617 61.728 62.300 0.076 0.000 0.865 63 V CB 1.725 33.586 31.823 0.062 0.000 0.995 63 V HN 0.591 nan 8.190 nan 0.000 0.424 64 V N 3.152 123.137 119.914 0.120 0.000 2.407 64 V HA 0.449 4.569 4.120 0.000 0.000 0.291 64 V C -0.070 176.098 176.094 0.123 0.000 1.018 64 V CA -0.521 61.809 62.300 0.049 0.000 0.842 64 V CB 1.264 33.034 31.823 -0.088 0.000 0.996 64 V HN 0.973 nan 8.190 nan 0.000 0.426 65 D N 4.503 124.942 120.400 0.066 0.000 2.686 65 D HA -0.189 4.451 4.640 0.000 0.000 0.235 65 D C 1.384 177.764 176.300 0.134 0.000 1.160 65 D CA 2.013 56.076 54.000 0.105 0.000 0.645 65 D CB -1.016 39.887 40.800 0.173 0.000 1.039 65 D HN 1.379 nan 8.370 nan 0.000 0.423 66 G N -2.038 106.825 108.800 0.105 0.000 2.234 66 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 66 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 66 G C 0.597 175.567 174.900 0.117 0.000 0.987 66 G CA 1.042 46.199 45.100 0.094 0.000 0.625 66 G HN 1.005 nan 8.290 nan 0.000 0.532 67 R N 0.803 121.414 120.500 0.185 0.000 2.234 67 R HA 0.752 5.092 4.340 0.000 0.000 0.324 67 R C 0.139 176.557 176.300 0.197 0.000 1.054 67 R CA 0.503 56.723 56.100 0.201 0.000 0.912 67 R CB 0.478 30.952 30.300 0.290 0.000 1.030 67 R HN 0.760 nan 8.270 nan 0.000 0.455 68 E N 2.191 122.474 120.200 0.139 0.000 2.259 68 E HA 0.415 4.765 4.350 0.000 0.000 0.281 68 E C -1.094 175.586 176.600 0.134 0.000 1.027 68 E CA -0.452 56.018 56.400 0.117 0.000 0.838 68 E CB 0.740 30.488 29.700 0.080 0.000 1.066 68 E HN 0.562 nan 8.360 nan 0.000 0.401 69 I N 4.529 125.179 120.570 0.134 0.000 2.406 69 I HA 0.211 4.381 4.170 0.000 0.000 0.290 69 I C 0.033 176.193 176.117 0.071 0.000 0.999 69 I CA -0.597 60.784 61.300 0.134 0.000 1.124 69 I CB 1.659 39.786 38.000 0.212 0.000 1.289 69 I HN 0.410 nan 8.210 nan 0.000 0.441 70 K N 6.182 126.628 120.400 0.077 0.000 2.350 70 K HA 0.338 4.658 4.320 0.000 0.000 0.279 70 K C -0.841 175.782 176.600 0.038 0.000 1.027 70 K CA -0.253 56.071 56.287 0.062 0.000 0.969 70 K CB 0.616 33.168 32.500 0.087 0.000 0.954 70 K HN 0.433 nan 8.250 nan 0.000 0.474 71 I N 6.343 126.921 120.570 0.013 0.000 2.362 71 I HA 0.323 4.493 4.170 0.000 0.000 0.289 71 I C 0.116 176.244 176.117 0.017 0.000 0.994 71 I CA -0.735 60.559 61.300 -0.011 0.000 1.158 71 I CB 1.055 39.029 38.000 -0.044 0.000 1.315 71 I HN 0.572 nan 8.210 nan 0.000 0.451 72 I N 4.537 125.129 120.570 0.036 0.000 2.693 72 I HA 0.658 4.828 4.170 0.000 0.000 0.303 72 I C 0.212 176.349 176.117 0.034 0.000 1.025 72 I CA -0.764 60.553 61.300 0.027 0.000 1.086 72 I CB 2.221 40.229 38.000 0.014 0.000 1.268 72 I HN 0.633 nan 8.210 nan 0.000 0.440 73 A N 3.797 126.629 122.820 0.020 0.000 2.842 73 A HA 0.611 4.931 4.320 0.000 0.000 0.339 73 A C -0.714 176.883 177.584 0.022 0.000 1.177 73 A CA -0.249 51.808 52.037 0.033 0.000 0.797 73 A CB 0.146 19.162 19.000 0.027 0.000 1.094 73 A HN 0.618 nan 8.150 nan 0.000 0.474 74 E N 0.929 121.146 120.200 0.029 0.000 2.255 74 E HA 0.373 4.723 4.350 0.000 0.000 0.256 74 E C 0.669 177.301 176.600 0.054 0.000 0.887 74 E CA -0.549 55.855 56.400 0.006 0.000 0.782 74 E CB 1.012 30.676 29.700 -0.060 0.000 1.214 74 E HN 0.469 nan 8.360 nan 0.000 0.417 75 R N 2.955 123.493 120.500 0.063 0.000 2.090 75 R HA -0.019 4.321 4.340 0.000 0.000 0.228 75 R C -0.084 176.312 176.300 0.159 0.000 1.110 75 R CA 0.890 57.065 56.100 0.124 0.000 0.973 75 R CB 0.270 30.623 30.300 0.089 0.000 0.869 75 R HN 0.458 nan 8.270 nan 0.000 0.440 76 D N 0.489 120.910 120.400 0.035 0.000 2.347 76 D HA 0.092 4.732 4.640 0.000 0.000 0.235 76 D C -1.762 174.427 176.300 -0.184 0.000 1.149 76 D CA -2.508 51.456 54.000 -0.060 0.000 0.850 76 D CB 1.833 42.586 40.800 -0.078 0.000 1.061 76 D HN 0.048 nan 8.370 nan 0.000 0.487 77 P HA -0.101 nan 4.420 nan 0.000 0.223 77 P C 0.966 178.020 177.300 -0.409 0.000 1.151 77 P CA 0.692 63.512 63.100 -0.468 0.000 0.787 77 P CB 0.477 31.623 31.700 -0.924 0.000 0.788 78 K N -0.188 119.994 120.400 -0.363 0.000 2.152 78 K HA -0.102 4.218 4.320 0.000 0.000 0.206 78 K C 1.280 177.756 176.600 -0.206 0.000 1.048 78 K CA 1.088 57.205 56.287 -0.285 0.000 0.933 78 K CB -0.384 31.907 32.500 -0.348 0.000 0.721 78 K HN 0.130 nan 8.250 nan 0.000 0.447 79 N N 0.554 119.124 118.700 -0.217 0.000 2.398 79 N HA 0.059 4.799 4.740 0.000 0.000 0.188 79 N C -0.041 175.309 175.510 -0.266 0.000 1.122 79 N CA 0.292 53.229 53.050 -0.189 0.000 0.866 79 N CB 0.154 38.554 38.487 -0.145 0.000 0.970 79 N HN 0.091 nan 8.380 nan 0.000 0.462 80 L N 2.094 123.070 121.223 -0.410 0.000 2.397 80 L HA 0.220 4.560 4.340 0.000 0.000 0.271 80 L C -1.444 175.008 176.870 -0.697 0.000 1.148 80 L CA -1.319 53.074 54.840 -0.746 0.000 0.825 80 L CB 0.742 42.034 42.059 -1.278 0.000 1.117 80 L HN -0.118 nan 8.230 nan 0.000 0.456 81 P HA 0.016 nan 4.420 nan 0.000 0.220 81 P C 0.430 177.722 177.300 -0.013 0.000 1.793 81 P CA -0.005 62.951 63.100 -0.240 0.000 0.917 81 P CB -0.228 31.390 31.700 -0.136 0.000 1.755 82 W N 0.697 122.028 121.300 0.052 0.000 2.388 82 W HA -0.076 4.584 4.660 0.000 0.000 0.294 82 W C 2.403 178.945 176.519 0.038 0.000 1.212 82 W CA 0.358 57.736 57.345 0.054 0.000 1.271 82 W CB -0.755 28.752 29.460 0.078 0.000 1.126 82 W HN 0.099 nan 8.180 nan 0.000 0.535 83 A N 1.632 124.597 122.820 0.242 0.000 1.858 83 A HA -0.228 4.092 4.320 0.000 0.000 0.216 83 A C 2.008 179.658 177.584 0.110 0.000 1.190 83 A CA 3.166 55.288 52.037 0.143 0.000 0.617 83 A CB -1.446 17.609 19.000 0.091 0.000 0.827 83 A HN 0.223 nan 8.150 nan 0.000 0.443 84 K N -0.183 120.271 120.400 0.090 0.000 2.113 84 K HA -0.032 4.288 4.320 0.000 0.000 0.208 84 K C 1.794 178.448 176.600 0.090 0.000 1.047 84 K CA 1.913 58.242 56.287 0.070 0.000 0.928 84 K CB -1.186 31.341 32.500 0.045 0.000 0.716 84 K HN 0.530 nan 8.250 nan 0.000 0.446 85 L N -1.005 120.304 121.223 0.142 0.000 2.558 85 L HA 0.236 4.576 4.340 0.000 0.000 0.225 85 L C 1.664 178.604 176.870 0.117 0.000 1.128 85 L CA 0.437 55.366 54.840 0.149 0.000 0.868 85 L CB 0.080 42.279 42.059 0.234 0.000 1.006 85 L HN 0.621 nan 8.230 nan 0.000 0.454 86 G N 0.904 109.770 108.800 0.110 0.000 2.176 86 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 86 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 86 G C 0.249 175.177 174.900 0.047 0.000 1.024 86 G CA -0.402 44.739 45.100 0.069 0.000 0.755 86 G HN 0.153 nan 8.290 nan 0.000 0.507 87 I N 1.208 121.816 120.570 0.063 0.000 2.662 87 I HA 0.080 4.250 4.170 0.000 0.000 0.285 87 I C 1.160 177.246 176.117 -0.053 0.000 1.161 87 I CA -0.027 61.249 61.300 -0.040 0.000 1.415 87 I CB 0.431 38.327 38.000 -0.174 0.000 1.385 87 I HN 0.095 nan 8.210 nan 0.000 0.552 88 D N 5.448 125.804 120.400 -0.073 0.000 2.110 88 D HA 0.004 4.644 4.640 0.000 0.000 0.202 88 D C 0.395 176.642 176.300 -0.089 0.000 0.975 88 D CA 1.390 55.352 54.000 -0.063 0.000 0.839 88 D CB 0.475 41.241 40.800 -0.057 0.000 0.996 88 D HN 0.267 nan 8.370 nan 0.000 0.464 89 V N 1.782 121.616 119.914 -0.134 0.000 2.483 89 V HA 0.255 4.375 4.120 0.000 0.000 0.297 89 V C -0.034 175.908 176.094 -0.252 0.000 1.027 89 V CA -0.792 61.417 62.300 -0.153 0.000 0.855 89 V CB 2.490 34.241 31.823 -0.119 0.000 0.995 89 V HN -0.211 nan 8.190 nan 0.000 0.424 90 V N 5.709 125.438 119.914 -0.307 0.000 2.465 90 V HA 0.390 4.510 4.120 0.000 0.000 0.279 90 V C 0.077 176.005 176.094 -0.276 0.000 1.045 90 V CA -0.507 61.529 62.300 -0.441 0.000 0.938 90 V CB 1.581 33.021 31.823 -0.638 0.000 0.986 90 V HN 0.576 nan 8.190 nan 0.000 0.467 91 I N 4.231 124.670 120.570 -0.218 0.000 2.322 91 I HA 0.261 4.431 4.170 0.000 0.000 0.292 91 I C 0.400 176.474 176.117 -0.073 0.000 1.060 91 I CA -0.393 60.846 61.300 -0.102 0.000 1.309 91 I CB 0.862 38.841 38.000 -0.035 0.000 1.415 91 I HN 0.659 nan 8.210 nan 0.000 0.492 92 E N 5.510 125.692 120.200 -0.030 0.000 1.936 92 E HA 0.208 4.558 4.350 0.000 0.000 0.267 92 E C 0.067 176.762 176.600 0.158 0.000 1.076 92 E CA -0.243 56.210 56.400 0.090 0.000 0.870 92 E CB 0.318 30.130 29.700 0.188 0.000 1.093 92 E HN 0.497 nan 8.360 nan 0.000 0.411 93 S N 1.344 117.145 115.700 0.170 0.000 2.751 93 S HA 0.053 4.523 4.470 0.000 0.000 0.247 93 S C 0.983 175.673 174.600 0.150 0.000 1.103 93 S CA 0.016 58.306 58.200 0.151 0.000 1.090 93 S CB -0.129 63.150 63.200 0.132 0.000 0.928 93 S HN 0.394 nan 8.310 nan 0.000 0.502 94 T N -2.400 112.260 114.554 0.177 0.000 3.035 94 T HA 0.395 4.745 4.350 0.000 0.000 0.259 94 T C 1.871 176.585 174.700 0.024 0.000 1.078 94 T CA 1.068 63.235 62.100 0.111 0.000 1.132 94 T CB -0.587 68.346 68.868 0.109 0.000 0.900 94 T HN 1.386 nan 8.240 nan 0.000 0.480 95 G N 0.714 109.537 108.800 0.039 0.000 2.205 95 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 95 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 95 G C 0.922 175.783 174.900 -0.064 0.000 0.980 95 G CA 0.660 45.763 45.100 0.004 0.000 0.632 95 G HN 1.532 nan 8.290 nan 0.000 0.533 96 V N -3.261 116.524 119.914 -0.215 0.000 3.528 96 V HA 0.701 4.821 4.120 0.000 0.000 0.294 96 V C 0.732 176.551 176.094 -0.457 0.000 1.404 96 V CA 0.274 62.337 62.300 -0.395 0.000 1.065 96 V CB -0.326 31.163 31.823 -0.557 0.000 0.904 96 V HN 0.335 nan 8.190 nan 0.000 0.435 97 F N 1.787 121.819 119.950 0.137 0.000 2.739 97 F HA 0.487 5.014 4.527 -0.000 0.000 0.345 97 F C 1.563 177.522 175.800 0.265 0.000 1.373 97 F CA -0.265 57.836 58.000 0.169 0.000 1.160 97 F CB 0.534 39.653 39.000 0.197 0.000 1.137 97 F HN 0.200 nan 8.300 nan 0.000 0.524 98 S N -2.310 113.592 115.700 0.335 0.000 2.575 98 S HA 0.186 4.656 4.470 0.000 0.000 0.215 98 S C 0.660 175.502 174.600 0.403 0.000 0.966 98 S CA -0.171 58.233 58.200 0.340 0.000 0.911 98 S CB -0.063 63.246 63.200 0.181 0.000 0.780 98 S HN 0.096 nan 8.310 nan 0.000 0.514 99 S N 0.996 116.880 115.700 0.306 0.000 2.509 99 S HA 0.730 5.200 4.470 0.000 0.000 0.297 99 S C 1.317 175.806 174.600 -0.184 0.000 1.118 99 S CA -0.318 57.981 58.200 0.165 0.000 1.074 99 S CB 1.535 64.785 63.200 0.083 0.000 1.038 99 S HN 0.451 nan 8.310 nan 0.000 0.498 100 A N 2.544 125.054 122.820 -0.517 0.000 1.892 100 A HA -0.009 4.311 4.320 0.000 0.000 0.218 100 A C 1.227 178.499 177.584 -0.519 0.000 1.188 100 A CA 1.952 53.344 52.037 -1.075 0.000 0.631 100 A CB -0.777 17.909 19.000 -0.523 0.000 0.822 100 A HN 0.882 nan 8.150 nan 0.000 0.447 101 T N -4.627 109.781 114.554 -0.243 0.000 2.883 101 T HA 0.625 4.975 4.350 0.000 0.000 0.301 101 T C -0.607 174.054 174.700 -0.066 0.000 1.158 101 T CA 0.097 62.114 62.100 -0.139 0.000 1.007 101 T CB 1.716 70.531 68.868 -0.088 0.000 1.186 101 T HN 0.927 nan 8.240 nan 0.000 0.499 102 S N -0.737 114.936 115.700 -0.045 0.000 2.636 102 S HA 0.573 5.043 4.470 0.000 0.000 0.268 102 S C 1.028 175.619 174.600 -0.015 0.000 1.159 102 S CA 0.539 58.736 58.200 -0.005 0.000 0.815 102 S CB 0.606 63.833 63.200 0.045 0.000 1.130 102 S HN 1.114 nan 8.310 nan 0.000 0.471 103 D N 0.699 121.098 120.400 -0.001 0.000 2.104 103 D HA -0.040 4.600 4.640 0.000 0.000 0.194 103 D C 2.004 178.303 176.300 -0.002 0.000 0.994 103 D CA 2.531 56.527 54.000 -0.008 0.000 0.830 103 D CB -1.111 39.689 40.800 0.001 0.000 0.959 103 D HN 0.923 nan 8.370 nan 0.000 0.452 104 K N -0.594 119.831 120.400 0.042 0.000 2.365 104 K HA 0.521 4.841 4.320 0.000 0.000 0.197 104 K C 1.466 178.141 176.600 0.125 0.000 1.042 104 K CA 1.336 57.677 56.287 0.090 0.000 0.987 104 K CB -0.273 32.303 32.500 0.126 0.000 0.779 104 K HN 1.700 nan 8.250 nan 0.000 0.484 105 G N -2.945 105.892 108.800 0.061 0.000 2.340 105 G HA2 0.503 4.463 3.960 0.000 0.000 0.527 105 G HA3 0.503 4.463 3.960 0.000 0.000 0.527 105 G C -0.146 174.734 174.900 -0.034 0.000 1.381 105 G CA -0.015 45.010 45.100 -0.126 0.000 1.001 105 G HN 1.186 nan 8.290 nan 0.000 0.626 106 G N -1.984 106.663 108.800 -0.255 0.000 2.608 106 G HA2 0.682 4.642 3.960 0.000 0.000 0.291 106 G HA3 0.682 4.642 3.960 0.000 0.000 0.291 106 G C 0.505 175.305 174.900 -0.168 0.000 1.425 106 G CA 0.452 45.488 45.100 -0.107 0.000 0.787 106 G HN 1.810 nan 8.290 nan 0.000 0.484 107 Y N -0.761 119.609 120.300 0.116 0.000 2.274 107 Y HA 0.107 4.658 4.550 0.000 0.000 0.290 107 Y C 2.193 178.193 175.900 0.167 0.000 1.145 107 Y CA 0.969 59.191 58.100 0.204 0.000 1.203 107 Y CB -0.450 38.146 38.460 0.227 0.000 0.984 107 Y HN 0.223 nan 8.280 nan 0.000 0.533 108 L N 0.464 121.608 121.223 -0.132 0.000 2.362 108 L HA -0.144 4.196 4.340 0.000 0.000 0.219 108 L C 1.569 178.475 176.870 0.060 0.000 1.134 108 L CA 0.995 55.847 54.840 0.020 0.000 0.807 108 L CB -0.494 41.509 42.059 -0.093 0.000 0.927 108 L HN 0.235 nan 8.230 nan 0.000 0.447 109 D N -0.728 119.639 120.400 -0.056 0.000 2.158 109 D HA -0.216 4.424 4.640 0.000 0.000 0.197 109 D C 2.018 178.312 176.300 -0.010 0.000 0.995 109 D CA 1.155 55.108 54.000 -0.079 0.000 0.846 109 D CB -0.214 40.367 40.800 -0.365 0.000 0.941 109 D HN 0.375 nan 8.370 nan 0.000 0.456 110 H N -0.261 118.899 119.070 0.150 0.000 2.422 110 H HA -0.082 4.474 4.556 0.000 0.000 0.298 110 H C 2.231 177.725 175.328 0.277 0.000 1.098 110 H CA 1.622 57.851 56.048 0.302 0.000 1.315 110 H CB -0.039 29.899 29.762 0.294 0.000 1.382 110 H HN 0.240 nan 8.280 nan 0.000 0.523 111 V N -1.355 118.726 119.914 0.279 0.000 2.690 111 V HA 0.051 4.171 4.120 0.000 0.000 0.240 111 V C 1.846 178.006 176.094 0.109 0.000 1.078 111 V CA 0.752 63.163 62.300 0.185 0.000 1.102 111 V CB -0.064 31.844 31.823 0.142 0.000 0.800 111 V HN 0.105 nan 8.190 nan 0.000 0.479 112 N N 0.371 119.117 118.700 0.075 0.000 2.270 112 N HA -0.055 4.685 4.740 0.000 0.000 0.181 112 N C 1.774 177.160 175.510 -0.207 0.000 1.016 112 N CA 1.942 54.952 53.050 -0.068 0.000 0.870 112 N CB -0.339 38.086 38.487 -0.104 0.000 0.979 112 N HN 0.716 nan 8.380 nan 0.000 0.431 113 H N -1.527 117.540 119.070 -0.005 0.000 2.657 113 H HA 0.356 4.912 4.556 0.000 0.000 0.262 113 H C 1.192 176.506 175.328 -0.023 0.000 0.965 113 H CA 0.473 56.504 56.048 -0.029 0.000 1.184 113 H CB 0.486 30.205 29.762 -0.070 0.000 1.443 113 H HN 0.128 nan 8.280 nan 0.000 0.462 114 A N 0.597 123.497 122.820 0.133 0.000 2.132 114 A HA 0.302 4.622 4.320 0.000 0.000 0.213 114 A C 1.836 179.519 177.584 0.164 0.000 1.154 114 A CA 1.033 53.111 52.037 0.069 0.000 0.753 114 A CB -0.188 18.818 19.000 0.009 0.000 0.826 114 A HN 0.487 nan 8.150 nan 0.000 0.469 115 G N -1.651 107.261 108.800 0.185 0.000 2.137 115 G HA2 0.113 4.073 3.960 0.000 0.000 0.237 115 G HA3 0.113 4.073 3.960 0.000 0.000 0.237 115 G C 0.390 175.414 174.900 0.206 0.000 1.002 115 G CA 0.370 45.566 45.100 0.159 0.000 0.702 115 G HN 1.495 nan 8.290 nan 0.000 0.515 116 A N -0.337 122.653 122.820 0.283 0.000 2.332 116 A HA 0.714 5.034 4.320 0.000 0.000 0.258 116 A C 1.507 179.149 177.584 0.098 0.000 1.087 116 A CA 0.593 52.734 52.037 0.172 0.000 0.802 116 A CB 0.496 19.548 19.000 0.086 0.000 1.042 116 A HN 0.137 nan 8.150 nan 0.000 0.489 117 K N 0.394 120.819 120.400 0.043 0.000 2.062 117 K HA 0.009 4.329 4.320 0.000 0.000 0.205 117 K C 0.100 176.717 176.600 0.028 0.000 1.051 117 K CA 1.431 57.736 56.287 0.029 0.000 0.941 117 K CB -0.177 32.328 32.500 0.008 0.000 0.719 117 K HN 0.681 nan 8.250 nan 0.000 0.440 118 K N -0.238 120.166 120.400 0.007 0.000 2.532 118 K HA 0.395 4.715 4.320 0.000 0.000 0.265 118 K C -1.602 174.992 176.600 -0.011 0.000 0.948 118 K CA -0.585 55.705 56.287 0.006 0.000 0.842 118 K CB 3.211 35.700 32.500 -0.019 0.000 1.392 118 K HN -0.202 nan 8.250 nan 0.000 0.436 119 V N 3.763 123.689 119.914 0.019 0.000 2.638 119 V HA 0.533 4.653 4.120 0.000 0.000 0.306 119 V C -1.363 174.718 176.094 -0.021 0.000 1.052 119 V CA -0.728 61.574 62.300 0.002 0.000 0.885 119 V CB 1.438 33.333 31.823 0.121 0.000 0.999 119 V HN 0.638 nan 8.190 nan 0.000 0.424 120 I N 6.968 127.504 120.570 -0.058 0.000 2.321 120 I HA 0.343 4.513 4.170 0.000 0.000 0.291 120 I C -0.531 175.560 176.117 -0.044 0.000 0.998 120 I CA -0.616 60.647 61.300 -0.062 0.000 1.227 120 I CB 1.623 39.580 38.000 -0.072 0.000 1.368 120 I HN 0.457 nan 8.210 nan 0.000 0.466 121 L N 7.267 128.442 121.223 -0.080 0.000 2.281 121 L HA 0.254 4.594 4.340 0.000 0.000 0.285 121 L C 1.109 177.998 176.870 0.031 0.000 1.074 121 L CA 0.249 55.053 54.840 -0.059 0.000 0.817 121 L CB 1.065 42.967 42.059 -0.262 0.000 1.168 121 L HN 0.692 nan 8.230 nan 0.000 0.434 122 T N 2.359 116.979 114.554 0.109 0.000 3.418 122 T HA 0.436 4.786 4.350 0.000 0.000 0.239 122 T C -0.009 174.812 174.700 0.202 0.000 0.905 122 T CA -0.085 62.162 62.100 0.245 0.000 0.929 122 T CB -0.656 68.376 68.868 0.274 0.000 1.121 122 T HN 0.431 nan 8.240 nan 0.000 0.608 123 V N 0.297 120.291 119.914 0.133 0.000 3.234 123 V HA 0.480 4.600 4.120 0.000 0.000 0.280 123 V C -2.817 173.307 176.094 0.051 0.000 1.580 123 V CA -2.139 60.198 62.300 0.061 0.000 1.032 123 V CB 2.620 34.467 31.823 0.041 0.000 1.203 123 V HN 0.141 nan 8.190 nan 0.000 0.459 124 P HA 0.263 nan 4.420 nan 0.000 0.266 124 P C -0.538 176.784 177.300 0.036 0.000 1.195 124 P CA 0.303 63.423 63.100 0.034 0.000 0.768 124 P CB 0.659 32.380 31.700 0.034 0.000 0.838 125 A N 2.710 125.546 122.820 0.026 0.000 2.351 125 A HA 0.440 4.760 4.320 0.000 0.000 0.257 125 A C 1.626 179.276 177.584 0.109 0.000 1.087 125 A CA 0.114 52.200 52.037 0.081 0.000 0.798 125 A CB -0.120 18.924 19.000 0.074 0.000 1.033 125 A HN 0.522 nan 8.150 nan 0.000 0.488 126 K N 0.743 121.232 120.400 0.147 0.000 2.365 126 K HA 0.078 4.398 4.320 0.000 0.000 0.199 126 K C 0.278 176.943 176.600 0.107 0.000 1.045 126 K CA 1.857 58.211 56.287 0.111 0.000 0.962 126 K CB -0.736 31.828 32.500 0.106 0.000 0.759 126 K HN 0.987 nan 8.250 nan 0.000 0.469 127 D N -2.252 118.235 120.400 0.145 0.000 2.712 127 D HA 0.478 5.118 4.640 0.000 0.000 0.252 127 D C -0.141 176.233 176.300 0.123 0.000 1.123 127 D CA -0.075 54.000 54.000 0.125 0.000 1.109 127 D CB -0.023 40.855 40.800 0.129 0.000 1.313 127 D HN 0.206 nan 8.370 nan 0.000 0.629 128 E N -0.432 119.833 120.200 0.109 0.000 2.289 128 E HA 0.587 4.937 4.350 0.000 0.000 0.278 128 E C -0.495 176.176 176.600 0.119 0.000 1.032 128 E CA -0.586 55.869 56.400 0.091 0.000 0.854 128 E CB 0.289 30.029 29.700 0.068 0.000 1.046 128 E HN 0.527 nan 8.360 nan 0.000 0.409 129 I N 0.603 121.224 120.570 0.085 0.000 2.984 129 I HA 0.404 4.574 4.170 0.000 0.000 0.303 129 I C -1.022 175.114 176.117 0.032 0.000 1.381 129 I CA -1.102 60.243 61.300 0.074 0.000 0.988 129 I CB 2.491 40.504 38.000 0.021 0.000 1.307 129 I HN 0.480 nan 8.210 nan 0.000 0.460 130 K N 2.974 123.387 120.400 0.023 0.000 2.447 130 K HA 0.250 4.570 4.320 0.000 0.000 0.281 130 K C -1.062 175.531 176.600 -0.012 0.000 1.031 130 K CA 0.650 56.941 56.287 0.007 0.000 1.019 130 K CB 0.425 32.929 32.500 0.006 0.000 0.918 130 K HN 0.535 nan 8.250 nan 0.000 0.476 131 T N 5.775 120.325 114.554 -0.007 0.000 2.812 131 T HA 0.498 4.848 4.350 0.000 0.000 0.282 131 T C -0.668 174.026 174.700 -0.010 0.000 0.990 131 T CA -0.703 61.391 62.100 -0.010 0.000 0.960 131 T CB 0.523 69.392 68.868 0.002 0.000 0.948 131 T HN 0.301 nan 8.240 nan 0.000 0.438 132 I N 3.484 124.042 120.570 -0.019 0.000 2.465 132 I HA 0.486 4.656 4.170 0.000 0.000 0.291 132 I C -0.462 175.639 176.117 -0.027 0.000 1.014 132 I CA -0.989 60.296 61.300 -0.025 0.000 1.093 132 I CB 1.917 39.895 38.000 -0.038 0.000 1.267 132 I HN 0.316 nan 8.210 nan 0.000 0.431 133 V N 6.681 126.583 119.914 -0.021 0.000 2.376 133 V HA 0.370 4.490 4.120 0.000 0.000 0.287 133 V C 0.297 176.374 176.094 -0.029 0.000 1.015 133 V CA -0.669 61.617 62.300 -0.022 0.000 0.834 133 V CB 1.931 33.752 31.823 -0.004 0.000 1.001 133 V HN 0.465 nan 8.190 nan 0.000 0.428 134 L N 4.553 125.748 121.223 -0.047 0.000 2.490 134 L HA 0.403 4.743 4.340 0.000 0.000 0.274 134 L C 1.508 178.362 176.870 -0.026 0.000 1.201 134 L CA 1.289 56.103 54.840 -0.044 0.000 0.869 134 L CB 0.305 42.326 42.059 -0.064 0.000 1.123 134 L HN 0.970 nan 8.230 nan 0.000 0.484 135 G N 2.169 110.957 108.800 -0.020 0.000 2.217 135 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 135 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 135 G C 0.457 175.356 174.900 -0.002 0.000 0.990 135 G CA 0.304 45.400 45.100 -0.007 0.000 0.627 135 G HN 0.451 nan 8.290 nan 0.000 0.522 136 V N 0.756 120.667 119.914 -0.005 0.000 3.001 136 V HA 0.241 4.361 4.120 0.000 0.000 0.228 136 V C 1.247 177.340 176.094 -0.001 0.000 1.204 136 V CA 1.450 63.750 62.300 0.000 0.000 1.247 136 V CB 0.237 32.060 31.823 0.001 0.000 1.093 136 V HN 0.642 nan 8.190 nan 0.000 0.504 137 N N -0.361 118.335 118.700 -0.006 0.000 2.599 137 N HA 0.107 4.847 4.740 0.000 0.000 0.309 137 N C -0.102 175.401 175.510 -0.012 0.000 1.743 137 N CA -0.023 53.023 53.050 -0.007 0.000 0.918 137 N CB 0.419 38.904 38.487 -0.004 0.000 1.339 137 N HN 0.281 nan 8.380 nan 0.000 0.493 138 D N -0.083 120.307 120.400 -0.016 0.000 2.123 138 D HA -0.169 4.471 4.640 0.000 0.000 0.196 138 D C 2.118 178.407 176.300 -0.018 0.000 0.992 138 D CA 2.179 56.166 54.000 -0.021 0.000 0.833 138 D CB -0.513 40.273 40.800 -0.023 0.000 0.954 138 D HN 0.758 nan 8.370 nan 0.000 0.455 139 H N 0.512 119.574 119.070 -0.013 0.000 2.518 139 H HA -0.064 4.492 4.556 0.000 0.000 0.292 139 H C 1.361 176.683 175.328 -0.010 0.000 1.068 139 H CA 1.642 57.684 56.048 -0.011 0.000 1.275 139 H CB -0.732 29.025 29.762 -0.008 0.000 1.375 139 H HN 0.053 nan 8.280 nan 0.000 0.563 140 D N -0.442 119.953 120.400 -0.009 0.000 2.363 140 D HA 0.081 4.721 4.640 0.000 0.000 0.220 140 D C 0.345 176.639 176.300 -0.010 0.000 0.994 140 D CA 0.073 54.068 54.000 -0.007 0.000 0.890 140 D CB -0.215 40.581 40.800 -0.005 0.000 0.906 140 D HN 0.705 nan 8.370 nan 0.000 0.530 141 I N 2.033 122.594 120.570 -0.015 0.000 2.494 141 I HA -0.009 4.161 4.170 0.000 0.000 0.289 141 I C 0.384 176.492 176.117 -0.015 0.000 1.106 141 I CA -0.224 61.066 61.300 -0.018 0.000 1.369 141 I CB -0.025 37.960 38.000 -0.025 0.000 1.410 141 I HN -0.071 nan 8.210 nan 0.000 0.523 142 N N 2.872 121.565 118.700 -0.011 0.000 2.292 142 N HA 0.256 4.996 4.740 0.000 0.000 0.303 142 N C 0.601 176.106 175.510 -0.009 0.000 1.140 142 N CA -0.694 52.351 53.050 -0.009 0.000 0.788 142 N CB 1.606 40.090 38.487 -0.004 0.000 1.361 142 N HN 0.395 nan 8.380 nan 0.000 0.489 143 S N -0.640 115.055 115.700 -0.009 0.000 2.507 143 S HA -0.100 4.370 4.470 0.000 0.000 0.235 143 S C 1.220 175.817 174.600 -0.005 0.000 0.988 143 S CA 1.209 59.403 58.200 -0.010 0.000 0.944 143 S CB -1.280 61.914 63.200 -0.010 0.000 0.762 143 S HN 0.759 nan 8.310 nan 0.000 0.526 144 D N 0.846 121.246 120.400 -0.001 0.000 2.340 144 D HA 0.450 5.090 4.640 0.000 0.000 0.220 144 D C 0.674 176.980 176.300 0.009 0.000 1.039 144 D CA -0.101 53.901 54.000 0.004 0.000 0.866 144 D CB -0.420 40.383 40.800 0.005 0.000 0.913 144 D HN 0.537 nan 8.370 nan 0.000 0.523 145 L N -0.534 120.693 121.223 0.006 0.000 2.490 145 L HA 0.396 4.736 4.340 0.000 0.000 0.274 145 L C 2.246 179.127 176.870 0.019 0.000 1.201 145 L CA 0.507 55.354 54.840 0.012 0.000 0.869 145 L CB 1.141 43.201 42.059 0.003 0.000 1.123 145 L HN 0.271 nan 8.230 nan 0.000 0.484 146 K N 2.494 122.915 120.400 0.036 0.000 2.365 146 K HA 0.615 4.935 4.320 0.000 0.000 0.195 146 K C 0.466 177.111 176.600 0.075 0.000 1.079 146 K CA 0.813 57.132 56.287 0.052 0.000 0.979 146 K CB 0.741 33.279 32.500 0.063 0.000 0.929 146 K HN 0.755 nan 8.250 nan 0.000 0.523 147 A N 0.195 123.061 122.820 0.077 0.000 2.437 147 A HA 0.660 4.980 4.320 0.000 0.000 0.293 147 A C -1.470 176.119 177.584 0.009 0.000 1.038 147 A CA -0.442 51.647 52.037 0.087 0.000 0.708 147 A CB 1.800 20.942 19.000 0.237 0.000 1.251 147 A HN 0.318 nan 8.150 nan 0.000 0.409 148 V N 1.325 121.207 119.914 -0.053 0.000 2.686 148 V HA 0.626 4.746 4.120 0.000 0.000 0.306 148 V C 0.194 176.219 176.094 -0.115 0.000 1.065 148 V CA -0.544 61.714 62.300 -0.070 0.000 0.894 148 V CB 2.143 33.937 31.823 -0.048 0.000 1.004 148 V HN 0.998 nan 8.190 nan 0.000 0.424 149 S N 2.762 118.397 115.700 -0.109 0.000 2.525 149 S HA 0.298 4.768 4.470 0.000 0.000 0.278 149 S C 0.646 175.228 174.600 -0.029 0.000 1.234 149 S CA -0.386 57.766 58.200 -0.080 0.000 1.058 149 S CB 0.678 63.834 63.200 -0.074 0.000 0.983 149 S HN 0.789 nan 8.310 nan 0.000 0.495 150 N N 3.354 122.056 118.700 0.002 0.000 2.362 150 N HA 0.348 5.088 4.740 0.000 0.000 0.204 150 N C 0.589 176.169 175.510 0.117 0.000 1.166 150 N CA 0.755 53.794 53.050 -0.019 0.000 0.831 150 N CB -0.379 37.998 38.487 -0.183 0.000 1.008 150 N HN 0.924 nan 8.380 nan 0.000 0.472 151 A N -0.769 122.129 122.820 0.131 0.000 5.953 151 A HA -0.199 4.121 4.320 0.000 0.000 0.267 151 A C 0.368 178.098 177.584 0.243 0.000 2.116 151 A CA 0.745 52.870 52.037 0.147 0.000 0.711 151 A CB -2.077 16.983 19.000 0.100 0.000 1.100 151 A HN 0.773 nan 8.150 nan 0.000 0.364 152 S N -1.447 114.346 115.700 0.155 0.000 2.718 152 S HA 0.510 4.980 4.470 0.000 0.000 0.300 152 S C 1.455 176.103 174.600 0.081 0.000 1.117 152 S CA 0.258 58.470 58.200 0.021 0.000 1.002 152 S CB 0.932 64.132 63.200 0.000 0.000 1.092 152 S HN 2.415 nan 8.310 nan 0.000 0.542 153 C N -0.002 119.231 119.300 -0.112 0.000 2.413 153 C HA -0.036 4.424 4.460 0.000 0.000 0.276 153 C C 2.451 177.508 174.990 0.111 0.000 1.248 153 C CA 1.349 60.463 59.018 0.160 0.000 1.742 153 C CB -2.292 25.579 27.740 0.217 0.000 2.017 153 C HN 0.895 nan 8.230 nan 0.000 0.481 154 T N 1.147 115.764 114.554 0.104 0.000 2.857 154 T HA -0.084 4.266 4.350 0.000 0.000 0.266 154 T C 1.876 176.498 174.700 -0.130 0.000 1.048 154 T CA 2.182 64.239 62.100 -0.072 0.000 1.139 154 T CB -0.587 68.365 68.868 0.140 0.000 0.874 154 T HN 0.708 nan 8.240 nan 0.000 0.455 155 T N 2.491 117.031 114.554 -0.024 0.000 2.788 155 T HA -0.072 4.278 4.350 0.000 0.000 0.268 155 T C 1.937 176.621 174.700 -0.026 0.000 1.044 155 T CA 0.779 62.869 62.100 -0.016 0.000 1.139 155 T CB -0.290 68.593 68.868 0.024 0.000 0.867 155 T HN 0.404 nan 8.240 nan 0.000 0.454 156 N N 0.391 119.096 118.700 0.008 0.000 2.309 156 N HA -0.085 4.655 4.740 0.000 0.000 0.182 156 N C 2.123 177.590 175.510 -0.071 0.000 1.018 156 N CA 0.843 53.900 53.050 0.012 0.000 0.876 156 N CB -0.252 38.304 38.487 0.115 0.000 0.972 156 N HN 0.397 nan 8.380 nan 0.000 0.434 157 C N 0.367 119.524 119.300 -0.240 0.000 2.500 157 C HA 0.083 4.543 4.460 0.000 0.000 0.279 157 C C 2.623 177.505 174.990 -0.180 0.000 1.288 157 C CA 0.105 58.930 59.018 -0.322 0.000 1.710 157 C CB -1.014 26.183 27.740 -0.905 0.000 2.052 157 C HN 0.329 nan 8.230 nan 0.000 0.488 158 L N 1.942 123.063 121.223 -0.170 0.000 2.095 158 L HA 0.239 4.579 4.340 0.000 0.000 0.204 158 L C 2.631 179.475 176.870 -0.044 0.000 1.080 158 L CA 2.381 57.166 54.840 -0.092 0.000 0.759 158 L CB -1.031 40.981 42.059 -0.078 0.000 0.914 158 L HN 0.344 nan 8.230 nan 0.000 0.439 159 A N 0.283 123.081 122.820 -0.035 0.000 1.883 159 A HA -0.087 4.233 4.320 0.000 0.000 0.217 159 A C -0.017 177.567 177.584 0.001 0.000 1.186 159 A CA 1.918 53.947 52.037 -0.013 0.000 0.624 159 A CB -2.039 16.956 19.000 -0.008 0.000 0.822 159 A HN 0.446 nan 8.150 nan 0.000 0.444 160 P HA -0.095 nan 4.420 nan 0.000 0.219 160 P C 1.613 178.931 177.300 0.030 0.000 1.150 160 P CA 0.626 63.737 63.100 0.019 0.000 0.814 160 P CB -0.067 31.649 31.700 0.026 0.000 0.787 161 L N 0.125 121.363 121.223 0.025 0.000 1.994 161 L HA -0.101 4.239 4.340 0.000 0.000 0.208 161 L C 2.257 179.156 176.870 0.048 0.000 1.071 161 L CA 2.191 57.053 54.840 0.037 0.000 0.745 161 L CB -1.601 40.470 42.059 0.020 0.000 0.892 161 L HN -0.108 nan 8.230 nan 0.000 0.431 162 A N -0.602 122.238 122.820 0.034 0.000 1.902 162 A HA -0.268 4.052 4.320 0.000 0.000 0.217 162 A C 2.453 180.084 177.584 0.078 0.000 1.181 162 A CA 1.980 54.044 52.037 0.046 0.000 0.623 162 A CB -0.675 18.332 19.000 0.011 0.000 0.818 162 A HN 0.530 nan 8.150 nan 0.000 0.443 163 K N -0.215 120.220 120.400 0.059 0.000 2.009 163 K HA -0.143 4.177 4.320 0.000 0.000 0.210 163 K C 1.828 178.468 176.600 0.067 0.000 1.049 163 K CA 1.947 58.278 56.287 0.072 0.000 0.929 163 K CB -0.340 32.184 32.500 0.041 0.000 0.714 163 K HN 0.235 nan 8.250 nan 0.000 0.440 164 V N 1.741 121.682 119.914 0.044 0.000 2.295 164 V HA -0.252 3.868 4.120 0.000 0.000 0.246 164 V C 2.364 178.465 176.094 0.012 0.000 1.049 164 V CA 1.657 63.964 62.300 0.013 0.000 1.024 164 V CB -0.392 31.443 31.823 0.019 0.000 0.648 164 V HN 0.320 nan 8.190 nan 0.000 0.447 165 L N -0.687 120.593 121.223 0.095 0.000 2.056 165 L HA -0.189 4.151 4.340 0.000 0.000 0.207 165 L C 2.628 179.603 176.870 0.175 0.000 1.078 165 L CA 1.936 56.889 54.840 0.189 0.000 0.749 165 L CB -0.798 41.393 42.059 0.219 0.000 0.901 165 L HN 0.417 nan 8.230 nan 0.000 0.433 166 H N 0.456 119.556 119.070 0.050 0.000 2.321 166 H HA -0.152 4.404 4.556 0.000 0.000 0.300 166 H C 2.139 177.462 175.328 -0.008 0.000 1.087 166 H CA 1.827 57.896 56.048 0.036 0.000 1.319 166 H CB 0.123 29.901 29.762 0.025 0.000 1.379 166 H HN 0.280 nan 8.280 nan 0.000 0.501 167 E N -0.605 119.534 120.200 -0.101 0.000 2.110 167 E HA -0.130 4.220 4.350 0.000 0.000 0.193 167 E C 2.242 178.695 176.600 -0.246 0.000 0.988 167 E CA 1.370 57.659 56.400 -0.184 0.000 0.804 167 E CB 0.047 29.686 29.700 -0.103 0.000 0.745 167 E HN 0.396 nan 8.360 nan 0.000 0.458 168 S N -0.407 115.094 115.700 -0.332 0.000 2.388 168 S HA 0.020 4.490 4.470 0.000 0.000 0.223 168 S C 1.231 175.433 174.600 -0.664 0.000 1.034 168 S CA 0.742 58.564 58.200 -0.629 0.000 0.963 168 S CB 0.109 62.670 63.200 -1.065 0.000 0.827 168 S HN 0.177 nan 8.310 nan 0.000 0.481 169 F N 0.408 120.336 119.950 -0.037 0.000 2.778 169 F HA 0.441 4.968 4.527 -0.000 0.000 0.314 169 F C 1.143 176.930 175.800 -0.022 0.000 1.073 169 F CA 0.063 58.051 58.000 -0.019 0.000 1.218 169 F CB -0.117 38.888 39.000 0.007 0.000 1.037 169 F HN 0.204 nan 8.300 nan 0.000 0.594 170 G N 2.194 111.048 108.800 0.090 0.000 3.295 170 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 170 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 170 G C -0.814 174.247 174.900 0.269 0.000 0.958 170 G CA -0.860 44.286 45.100 0.077 0.000 0.787 170 G HN 0.180 nan 8.290 nan 0.000 0.523 171 I N 2.350 123.210 120.570 0.482 0.000 2.321 171 I HA 0.247 4.417 4.170 0.000 0.000 0.291 171 I C 1.395 177.617 176.117 0.175 0.000 0.998 171 I CA -0.651 60.802 61.300 0.254 0.000 1.227 171 I CB 1.415 39.509 38.000 0.157 0.000 1.368 171 I HN 0.784 nan 8.210 nan 0.000 0.466 172 E N 5.113 125.386 120.200 0.122 0.000 2.033 172 E HA -0.078 4.272 4.350 0.000 0.000 0.189 172 E C 0.045 176.679 176.600 0.056 0.000 0.979 172 E CA 0.748 57.199 56.400 0.085 0.000 0.802 172 E CB 0.239 29.984 29.700 0.075 0.000 0.763 172 E HN 0.684 nan 8.360 nan 0.000 0.449 173 Q N -1.313 118.523 119.800 0.061 0.000 2.687 173 Q HA 0.613 4.953 4.340 0.000 0.000 0.295 173 Q C -1.046 174.987 176.000 0.056 0.000 0.920 173 Q CA -1.093 54.736 55.803 0.044 0.000 0.766 173 Q CB 1.823 30.585 28.738 0.040 0.000 1.467 173 Q HN 0.083 nan 8.270 nan 0.000 0.415 174 G N 0.670 109.494 108.800 0.040 0.000 2.759 174 G HA2 0.585 4.545 3.960 0.000 0.000 0.297 174 G HA3 0.585 4.545 3.960 0.000 0.000 0.297 174 G C -1.733 173.184 174.900 0.028 0.000 1.434 174 G CA -0.714 44.408 45.100 0.036 0.000 0.980 174 G HN 0.429 nan 8.290 nan 0.000 0.531 175 L N 0.982 122.222 121.223 0.028 0.000 2.341 175 L HA 0.859 5.199 4.340 0.000 0.000 0.267 175 L C -0.107 176.764 176.870 0.002 0.000 1.009 175 L CA -1.103 53.749 54.840 0.020 0.000 0.819 175 L CB 2.403 44.483 42.059 0.035 0.000 1.323 175 L HN 0.775 nan 8.230 nan 0.000 0.425 176 M N -0.099 119.502 119.600 0.000 0.000 2.575 176 M HA 0.730 5.210 4.480 0.000 0.000 0.284 176 M C -1.045 175.255 176.300 0.000 0.000 1.253 176 M CA -0.386 54.909 55.300 -0.008 0.000 0.861 176 M CB 2.014 34.608 32.600 -0.011 0.000 1.733 176 M HN 0.209 nan 8.290 nan 0.000 0.462 177 T N 0.532 115.084 114.554 -0.003 0.000 2.861 177 T HA 0.663 5.013 4.350 0.000 0.000 0.287 177 T C -1.119 173.598 174.700 0.028 0.000 1.003 177 T CA -0.610 61.497 62.100 0.011 0.000 0.977 177 T CB 1.737 70.605 68.868 -0.000 0.000 0.996 177 T HN 0.856 nan 8.240 nan 0.000 0.448 178 T N 2.409 117.005 114.554 0.069 0.000 2.749 178 T HA 0.503 4.853 4.350 0.000 0.000 0.287 178 T C -0.409 174.359 174.700 0.113 0.000 0.970 178 T CA -0.497 61.681 62.100 0.131 0.000 0.980 178 T CB 0.235 69.265 68.868 0.270 0.000 0.924 178 T HN 0.334 nan 8.240 nan 0.000 0.456 179 V N 7.676 127.628 119.914 0.062 0.000 2.368 179 V HA 0.362 4.482 4.120 0.000 0.000 0.266 179 V C 0.114 176.238 176.094 0.050 0.000 1.045 179 V CA -0.616 61.711 62.300 0.044 0.000 0.899 179 V CB 0.416 32.233 31.823 -0.010 0.000 1.006 179 V HN 0.819 nan 8.190 nan 0.000 0.470 180 H N 3.758 122.810 119.070 -0.030 0.000 2.679 180 H HA 0.659 5.215 4.556 0.000 0.000 0.360 180 H C 0.003 175.284 175.328 -0.078 0.000 1.105 180 H CA -0.285 55.726 56.048 -0.060 0.000 1.196 180 H CB 2.121 31.878 29.762 -0.009 0.000 1.636 180 H HN 0.715 nan 8.280 nan 0.000 0.531 181 A N 4.000 126.783 122.820 -0.062 0.000 2.507 181 A HA 0.149 4.469 4.320 0.000 0.000 0.235 181 A C -0.357 177.294 177.584 0.111 0.000 1.070 181 A CA -0.078 51.896 52.037 -0.105 0.000 0.768 181 A CB -0.448 18.392 19.000 -0.267 0.000 1.011 181 A HN 0.619 nan 8.150 nan 0.000 0.502 182 Y N 0.394 120.742 120.300 0.080 0.000 2.385 182 Y HA 0.534 5.084 4.550 0.000 0.000 0.346 182 Y C 0.701 176.635 175.900 0.057 0.000 1.270 182 Y CA -0.468 57.664 58.100 0.054 0.000 1.472 182 Y CB -0.208 38.260 38.460 0.013 0.000 1.354 182 Y HN 0.817 nan 8.280 nan 0.000 0.611 183 T N -2.198 112.539 114.554 0.305 0.000 2.838 183 T HA 0.315 4.665 4.350 0.000 0.000 0.292 183 T C 0.243 175.029 174.700 0.144 0.000 1.113 183 T CA -1.043 61.175 62.100 0.197 0.000 1.008 183 T CB 1.296 70.235 68.868 0.119 0.000 1.259 183 T HN 0.592 nan 8.240 nan 0.000 0.520 184 N N 0.349 119.111 118.700 0.103 0.000 2.519 184 N HA -0.061 4.679 4.740 0.000 0.000 0.186 184 N C 0.987 176.535 175.510 0.062 0.000 1.062 184 N CA 0.741 53.831 53.050 0.068 0.000 0.910 184 N CB -0.363 38.157 38.487 0.055 0.000 0.958 184 N HN 0.740 nan 8.380 nan 0.000 0.445 185 D N 0.045 120.491 120.400 0.076 0.000 2.371 185 D HA -0.004 4.636 4.640 0.000 0.000 0.221 185 D C 0.503 176.900 176.300 0.162 0.000 0.986 185 D CA 0.584 54.652 54.000 0.114 0.000 0.899 185 D CB 0.427 41.293 40.800 0.110 0.000 0.902 185 D HN 0.308 nan 8.370 nan 0.000 0.530 186 Q N -0.497 119.348 119.800 0.076 0.000 2.199 186 Q HA 0.473 4.813 4.340 0.000 0.000 0.205 186 Q C -0.241 175.768 176.000 0.016 0.000 1.001 186 Q CA -0.820 54.995 55.803 0.021 0.000 1.019 186 Q CB 1.063 29.790 28.738 -0.019 0.000 1.132 186 Q HN -0.096 nan 8.270 nan 0.000 0.530 187 R N 0.627 121.108 120.500 -0.030 0.000 2.670 187 R HA 0.264 4.604 4.340 0.000 0.000 0.289 187 R C 0.595 176.839 176.300 -0.093 0.000 0.965 187 R CA -0.511 55.571 56.100 -0.031 0.000 0.899 187 R CB 1.162 31.464 30.300 0.003 0.000 1.173 187 R HN 0.629 nan 8.270 nan 0.000 0.456 188 I N 1.379 121.894 120.570 -0.092 0.000 2.353 188 I HA 0.002 4.172 4.170 0.000 0.000 0.248 188 I C 0.213 176.277 176.117 -0.089 0.000 1.119 188 I CA 1.575 62.803 61.300 -0.120 0.000 1.417 188 I CB 0.299 38.240 38.000 -0.097 0.000 1.078 188 I HN 0.403 nan 8.210 nan 0.000 0.421 189 L N -0.516 120.673 121.223 -0.057 0.000 2.303 189 L HA 0.355 4.695 4.340 0.000 0.000 0.256 189 L C -0.797 176.055 176.870 -0.029 0.000 1.034 189 L CA -1.321 53.494 54.840 -0.042 0.000 0.832 189 L CB 1.163 43.203 42.059 -0.032 0.000 1.403 189 L HN -0.224 nan 8.230 nan 0.000 0.419 190 D N 2.160 122.546 120.400 -0.022 0.000 2.472 190 D HA 0.371 5.011 4.640 0.000 0.000 0.248 190 D C -0.691 175.606 176.300 -0.004 0.000 1.174 190 D CA 0.596 54.588 54.000 -0.013 0.000 0.883 190 D CB 0.769 41.562 40.800 -0.012 0.000 1.149 190 D HN 0.068 nan 8.370 nan 0.000 0.488 191 L N 4.121 125.349 121.223 0.009 0.000 2.556 191 L HA 0.381 4.721 4.340 0.000 0.000 0.257 191 L C -2.609 174.285 176.870 0.040 0.000 0.955 191 L CA -1.881 52.969 54.840 0.017 0.000 0.850 191 L CB 2.263 44.330 42.059 0.014 0.000 1.398 191 L HN 0.094 nan 8.230 nan 0.000 0.412 192 P HA 0.143 nan 4.420 nan 0.000 0.263 192 P C -1.466 175.882 177.300 0.079 0.000 1.175 192 P CA 0.564 63.688 63.100 0.041 0.000 0.761 192 P CB 0.152 31.859 31.700 0.012 0.000 0.794 193 H N 0.851 119.913 119.070 -0.013 0.000 3.038 193 H HA 0.130 4.686 4.556 0.000 0.000 0.362 193 H C 0.901 176.222 175.328 -0.011 0.000 1.167 193 H CA -0.158 55.881 56.048 -0.014 0.000 1.197 193 H CB 1.861 31.614 29.762 -0.016 0.000 1.840 193 H HN 0.343 nan 8.280 nan 0.000 0.540 194 S N 1.748 117.482 115.700 0.056 0.000 2.399 194 S HA -0.135 4.335 4.470 0.000 0.000 0.231 194 S C 0.654 175.371 174.600 0.195 0.000 1.022 194 S CA 1.055 59.315 58.200 0.100 0.000 0.983 194 S CB 0.070 63.279 63.200 0.015 0.000 0.803 194 S HN 0.552 nan 8.310 nan 0.000 0.480 195 D N 0.789 121.438 120.400 0.415 0.000 2.359 195 D HA 0.288 4.928 4.640 0.000 0.000 0.230 195 D C 0.805 177.112 176.300 0.011 0.000 1.118 195 D CA -0.403 53.671 54.000 0.124 0.000 0.844 195 D CB 0.920 41.723 40.800 0.005 0.000 1.059 195 D HN 0.203 nan 8.370 nan 0.000 0.493 196 L N 3.695 124.923 121.223 0.009 0.000 2.376 196 L HA -0.048 4.292 4.340 0.000 0.000 0.219 196 L C 2.407 179.250 176.870 -0.044 0.000 1.133 196 L CA 0.409 55.247 54.840 -0.004 0.000 0.816 196 L CB -0.038 42.024 42.059 0.005 0.000 0.933 196 L HN 0.276 nan 8.230 nan 0.000 0.449 197 R N 0.245 120.700 120.500 -0.073 0.000 2.062 197 R HA -0.030 4.310 4.340 0.000 0.000 0.226 197 R C 2.106 178.319 176.300 -0.145 0.000 1.125 197 R CA 0.837 56.885 56.100 -0.086 0.000 0.966 197 R CB -0.353 29.904 30.300 -0.072 0.000 0.861 197 R HN 0.347 nan 8.270 nan 0.000 0.433 198 R N 0.787 121.119 120.500 -0.280 0.000 2.316 198 R HA 0.068 4.408 4.340 0.000 0.000 0.202 198 R C 1.927 177.996 176.300 -0.385 0.000 1.029 198 R CA 0.662 56.492 56.100 -0.450 0.000 1.018 198 R CB -0.126 29.648 30.300 -0.876 0.000 0.888 198 R HN 0.165 nan 8.270 nan 0.000 0.471 199 A N 1.171 123.870 122.820 -0.203 0.000 2.172 199 A HA -0.055 4.265 4.320 0.000 0.000 0.216 199 A C 0.625 178.191 177.584 -0.030 0.000 1.154 199 A CA 0.771 52.796 52.037 -0.020 0.000 0.701 199 A CB 0.026 19.042 19.000 0.026 0.000 0.789 199 A HN 0.021 nan 8.150 nan 0.000 0.465 200 R N -0.537 119.927 120.500 -0.061 0.000 2.540 200 R HA 0.535 4.875 4.340 0.000 0.000 0.287 200 R C 0.071 176.339 176.300 -0.053 0.000 0.980 200 R CA -0.059 56.014 56.100 -0.045 0.000 0.966 200 R CB 0.431 30.707 30.300 -0.040 0.000 1.106 200 R HN 0.177 nan 8.270 nan 0.000 0.480 201 A N 1.921 124.712 122.820 -0.048 0.000 2.540 201 A HA 0.087 4.407 4.320 0.000 0.000 0.268 201 A C 1.387 178.926 177.584 -0.076 0.000 1.061 201 A CA 0.871 52.869 52.037 -0.064 0.000 0.821 201 A CB -0.335 18.636 19.000 -0.049 0.000 0.970 201 A HN 0.859 nan 8.150 nan 0.000 0.524 202 A N 3.040 125.782 122.820 -0.129 0.000 2.015 202 A HA 0.221 4.541 4.320 0.000 0.000 0.219 202 A C 2.061 179.595 177.584 -0.083 0.000 1.163 202 A CA 1.689 53.647 52.037 -0.132 0.000 0.646 202 A CB -0.261 18.587 19.000 -0.253 0.000 0.806 202 A HN 1.730 nan 8.150 nan 0.000 0.448 203 A N -1.135 121.596 122.820 -0.147 0.000 2.275 203 A HA 0.479 4.799 4.320 0.000 0.000 0.212 203 A C 1.578 179.177 177.584 0.025 0.000 1.201 203 A CA 0.193 52.225 52.037 -0.007 0.000 0.843 203 A CB -0.238 18.728 19.000 -0.058 0.000 0.873 203 A HN 0.419 nan 8.150 nan 0.000 0.492 204 L N -1.318 119.905 121.223 -0.001 0.000 2.609 204 L HA 0.229 4.569 4.340 0.000 0.000 0.230 204 L C 0.131 177.008 176.870 0.012 0.000 1.087 204 L CA 0.292 55.133 54.840 0.003 0.000 0.874 204 L CB 0.384 42.435 42.059 -0.013 0.000 1.114 204 L HN 0.217 nan 8.230 nan 0.000 0.488 205 S N -0.744 114.968 115.700 0.020 0.000 2.607 205 S HA 0.534 5.004 4.470 0.000 0.000 0.273 205 S C -0.507 174.111 174.600 0.029 0.000 1.148 205 S CA -0.550 57.660 58.200 0.017 0.000 0.833 205 S CB 2.636 65.838 63.200 0.003 0.000 1.130 205 S HN -0.065 nan 8.310 nan 0.000 0.470 206 I N 1.979 122.562 120.570 0.021 0.000 2.416 206 I HA 0.345 4.515 4.170 0.000 0.000 0.288 206 I C -0.705 175.419 176.117 0.011 0.000 1.051 206 I CA 0.185 61.498 61.300 0.022 0.000 1.375 206 I CB 0.321 38.331 38.000 0.016 0.000 1.407 206 I HN 0.395 nan 8.210 nan 0.000 0.516 207 I N 8.713 129.290 120.570 0.011 0.000 2.495 207 I HA 0.301 4.471 4.170 0.000 0.000 0.277 207 I C -2.390 173.719 176.117 -0.013 0.000 1.045 207 I CA -1.986 59.310 61.300 -0.007 0.000 1.135 207 I CB 1.362 39.352 38.000 -0.016 0.000 1.241 207 I HN 0.249 nan 8.210 nan 0.000 0.469 208 P HA 0.114 nan 4.420 nan 0.000 0.268 208 P C -0.319 176.963 177.300 -0.029 0.000 1.205 208 P CA 0.172 63.263 63.100 -0.014 0.000 0.771 208 P CB 0.864 32.558 31.700 -0.010 0.000 0.858 209 T N 0.369 114.905 114.554 -0.030 0.000 2.942 209 T HA 0.448 4.798 4.350 0.000 0.000 0.327 209 T C -0.664 174.018 174.700 -0.030 0.000 1.360 209 T CA -0.584 61.491 62.100 -0.042 0.000 1.055 209 T CB 0.505 69.331 68.868 -0.069 0.000 1.261 209 T HN 0.353 nan 8.240 nan 0.000 0.485 210 S N 2.236 117.922 115.700 -0.023 0.000 2.585 210 S HA 0.608 5.078 4.470 0.000 0.000 0.273 210 S C 0.082 174.673 174.600 -0.015 0.000 1.339 210 S CA -0.288 57.905 58.200 -0.012 0.000 1.028 210 S CB 1.210 64.408 63.200 -0.004 0.000 0.906 210 S HN 0.894 nan 8.310 nan 0.000 0.528 211 T N 0.380 114.931 114.554 -0.005 0.000 2.933 211 T HA 0.605 4.955 4.350 0.000 0.000 0.305 211 T C 0.682 175.385 174.700 0.006 0.000 1.092 211 T CA -0.149 61.949 62.100 -0.002 0.000 1.008 211 T CB 1.130 70.000 68.868 0.004 0.000 1.102 211 T HN 0.897 nan 8.240 nan 0.000 0.469 212 G N 1.453 110.258 108.800 0.009 0.000 3.088 212 G HA2 0.402 4.362 3.960 0.000 0.000 0.217 212 G HA3 0.402 4.362 3.960 0.000 0.000 0.217 212 G C 1.477 176.385 174.900 0.013 0.000 1.159 212 G CA 0.561 45.668 45.100 0.012 0.000 0.760 212 G HN 0.938 nan 8.290 nan 0.000 0.550 213 A N 1.047 123.875 122.820 0.014 0.000 1.978 213 A HA 0.220 4.540 4.320 0.000 0.000 0.220 213 A C 2.653 180.240 177.584 0.006 0.000 1.170 213 A CA 2.156 54.202 52.037 0.015 0.000 0.636 213 A CB -0.374 18.640 19.000 0.023 0.000 0.810 213 A HN 0.623 nan 8.150 nan 0.000 0.448 214 A N -0.412 122.411 122.820 0.005 0.000 1.930 214 A HA -0.023 4.297 4.320 0.000 0.000 0.215 214 A C 2.070 179.652 177.584 -0.003 0.000 1.176 214 A CA 1.399 53.435 52.037 -0.002 0.000 0.632 214 A CB -0.306 18.694 19.000 0.000 0.000 0.819 214 A HN 0.499 nan 8.150 nan 0.000 0.445 215 K N 0.003 120.404 120.400 0.002 0.000 2.097 215 K HA -0.075 4.245 4.320 0.000 0.000 0.206 215 K C 2.127 178.728 176.600 0.001 0.000 1.049 215 K CA 1.109 57.397 56.287 0.001 0.000 0.933 215 K CB -0.314 32.190 32.500 0.006 0.000 0.717 215 K HN 0.422 nan 8.250 nan 0.000 0.442 216 A N 1.117 123.940 122.820 0.005 0.000 2.125 216 A HA -0.091 4.229 4.320 0.000 0.000 0.219 216 A C 2.223 179.808 177.584 0.002 0.000 1.156 216 A CA 1.021 53.062 52.037 0.008 0.000 0.671 216 A CB -0.497 18.512 19.000 0.016 0.000 0.794 216 A HN 0.069 nan 8.150 nan 0.000 0.459 217 V N -0.175 119.736 119.914 -0.005 0.000 2.490 217 V HA -0.205 3.915 4.120 0.000 0.000 0.250 217 V C 2.700 178.784 176.094 -0.017 0.000 1.061 217 V CA 1.805 64.097 62.300 -0.012 0.000 1.064 217 V CB -1.224 30.587 31.823 -0.021 0.000 0.670 217 V HN 0.623 nan 8.190 nan 0.000 0.461 218 G N -0.426 108.364 108.800 -0.017 0.000 2.471 218 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 218 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 218 G C 1.518 176.413 174.900 -0.008 0.000 1.125 218 G CA 0.524 45.614 45.100 -0.018 0.000 0.775 218 G HN 0.492 nan 8.290 nan 0.000 0.548 219 L N 0.466 121.689 121.223 -0.001 0.000 2.093 219 L HA -0.032 4.308 4.340 0.000 0.000 0.208 219 L C 2.787 179.658 176.870 0.002 0.000 1.085 219 L CA 1.068 55.910 54.840 0.004 0.000 0.755 219 L CB -0.196 41.869 42.059 0.009 0.000 0.904 219 L HN 0.289 nan 8.230 nan 0.000 0.435 220 V N -4.396 115.518 119.914 -0.000 0.000 3.565 220 V HA 0.186 4.306 4.120 0.000 0.000 0.260 220 V C 0.828 176.922 176.094 -0.001 0.000 1.231 220 V CA -0.003 62.296 62.300 -0.000 0.000 1.100 220 V CB 0.217 32.040 31.823 -0.000 0.000 0.807 220 V HN 0.159 nan 8.190 nan 0.000 0.454 221 L N 1.396 122.614 121.223 -0.007 0.000 2.433 221 L HA 0.469 4.809 4.340 0.000 0.000 0.256 221 L C -1.931 174.926 176.870 -0.023 0.000 1.063 221 L CA -1.384 53.449 54.840 -0.011 0.000 0.922 221 L CB 1.988 44.035 42.059 -0.021 0.000 1.238 221 L HN 0.015 nan 8.230 nan 0.000 0.466 222 P HA -0.170 nan 4.420 nan 0.000 0.218 222 P C 1.044 178.333 177.300 -0.019 0.000 1.148 222 P CA 1.166 64.261 63.100 -0.008 0.000 0.822 222 P CB 0.345 32.047 31.700 0.004 0.000 0.784 223 E N -0.863 119.326 120.200 -0.018 0.000 2.331 223 E HA -0.100 4.250 4.350 0.000 0.000 0.199 223 E C 1.152 177.673 176.600 -0.132 0.000 1.008 223 E CA 0.669 57.050 56.400 -0.032 0.000 0.843 223 E CB -0.355 29.378 29.700 0.056 0.000 0.761 223 E HN 0.318 nan 8.360 nan 0.000 0.507 224 L N 0.485 121.617 121.223 -0.151 0.000 2.769 224 L HA 0.163 4.503 4.340 0.000 0.000 0.240 224 L C 0.610 177.433 176.870 -0.079 0.000 1.163 224 L CA -0.318 54.423 54.840 -0.164 0.000 0.962 224 L CB 0.139 42.081 42.059 -0.194 0.000 1.258 224 L HN -0.096 nan 8.230 nan 0.000 0.513 225 K N 1.145 121.515 120.400 -0.050 0.000 2.484 225 K HA 0.147 4.467 4.320 0.000 0.000 0.280 225 K C 1.250 177.838 176.600 -0.021 0.000 1.013 225 K CA 1.018 57.290 56.287 -0.026 0.000 1.029 225 K CB 0.407 32.899 32.500 -0.014 0.000 0.902 225 K HN 0.242 nan 8.250 nan 0.000 0.481 226 G N 3.585 112.377 108.800 -0.013 0.000 2.189 226 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 226 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 226 G C 0.616 175.511 174.900 -0.008 0.000 0.975 226 G CA 0.825 45.921 45.100 -0.007 0.000 0.644 226 G HN 0.746 nan 8.290 nan 0.000 0.537 227 K N -0.871 119.517 120.400 -0.019 0.000 2.354 227 K HA 0.460 4.780 4.320 0.000 0.000 0.194 227 K C 0.622 177.216 176.600 -0.010 0.000 1.038 227 K CA 0.248 56.523 56.287 -0.018 0.000 1.052 227 K CB 0.430 32.904 32.500 -0.044 0.000 0.861 227 K HN 0.392 nan 8.250 nan 0.000 0.535 228 L N 0.644 121.860 121.223 -0.011 0.000 2.401 228 L HA 0.428 4.768 4.340 0.000 0.000 0.266 228 L C -0.698 176.172 176.870 0.000 0.000 0.991 228 L CA -1.021 53.816 54.840 -0.005 0.000 0.818 228 L CB 1.776 43.827 42.059 -0.013 0.000 1.321 228 L HN -0.073 nan 8.230 nan 0.000 0.413 229 N N 0.257 118.960 118.700 0.006 0.000 2.972 229 N HA 0.870 5.610 4.740 0.000 0.000 0.262 229 N C -0.979 174.536 175.510 0.009 0.000 1.478 229 N CA 0.072 53.127 53.050 0.007 0.000 0.841 229 N CB 2.824 41.317 38.487 0.009 0.000 1.512 229 N HN 0.805 nan 8.380 nan 0.000 0.548 230 G N -1.165 107.641 108.800 0.010 0.000 2.340 230 G HA2 0.442 4.402 3.960 0.000 0.000 0.299 230 G HA3 0.442 4.402 3.960 0.000 0.000 0.299 230 G C -1.729 173.178 174.900 0.011 0.000 1.291 230 G CA -0.117 44.989 45.100 0.011 0.000 0.841 230 G HN 0.587 nan 8.290 nan 0.000 0.500 231 T N -1.440 113.122 114.554 0.013 0.000 2.812 231 T HA 0.741 5.091 4.350 0.000 0.000 0.294 231 T C -1.041 173.670 174.700 0.019 0.000 1.159 231 T CA 0.233 62.340 62.100 0.011 0.000 1.008 231 T CB 1.675 70.547 68.868 0.008 0.000 1.289 231 T HN 1.289 nan 8.240 nan 0.000 0.514 232 S N 1.095 116.801 115.700 0.011 0.000 2.536 232 S HA 0.784 5.254 4.470 0.000 0.000 0.298 232 S C -1.186 173.422 174.600 0.013 0.000 1.083 232 S CA -0.737 57.475 58.200 0.020 0.000 0.995 232 S CB 0.872 64.062 63.200 -0.016 0.000 1.058 232 S HN 0.653 nan 8.310 nan 0.000 0.488 233 M N 4.762 124.383 119.600 0.035 0.000 2.093 233 M HA 0.456 4.936 4.480 0.000 0.000 0.297 233 M C -0.605 175.727 176.300 0.054 0.000 0.938 233 M CA -0.738 54.580 55.300 0.029 0.000 0.920 233 M CB 1.655 34.270 32.600 0.026 0.000 1.517 233 M HN 0.408 nan 8.290 nan 0.000 0.427 234 R N 2.577 123.099 120.500 0.037 0.000 2.298 234 R HA 0.565 4.905 4.340 0.000 0.000 0.310 234 R C -0.358 175.991 176.300 0.081 0.000 1.068 234 R CA -0.242 55.899 56.100 0.069 0.000 0.957 234 R CB 0.766 31.090 30.300 0.039 0.000 1.003 234 R HN 0.658 nan 8.270 nan 0.000 0.454 235 V N 0.386 120.355 119.914 0.093 0.000 3.141 235 V HA 0.588 4.708 4.120 0.000 0.000 0.312 235 V C -2.500 173.660 176.094 0.109 0.000 1.157 235 V CA -2.691 59.658 62.300 0.081 0.000 1.041 235 V CB 2.499 34.347 31.823 0.042 0.000 1.071 235 V HN 0.432 nan 8.190 nan 0.000 0.441 236 P HA 0.282 nan 4.420 nan 0.000 0.226 236 P C -0.440 176.862 177.300 0.002 0.000 1.783 236 P CA 0.203 63.437 63.100 0.223 0.000 0.980 236 P CB -0.226 31.585 31.700 0.185 0.000 1.967 237 V N -1.902 117.833 119.914 -0.298 0.000 2.735 237 V HA 0.602 4.722 4.120 0.000 0.000 0.310 237 V C -2.058 173.524 176.094 -0.854 0.000 1.061 237 V CA -2.532 59.531 62.300 -0.396 0.000 0.913 237 V CB 2.520 34.209 31.823 -0.225 0.000 1.005 237 V HN -0.109 nan 8.190 nan 0.000 0.428 238 P HA 0.141 nan 4.420 nan 0.000 0.224 238 P C 0.560 177.613 177.300 -0.411 0.000 1.157 238 P CA 0.910 63.622 63.100 -0.646 0.000 0.799 238 P CB 0.562 32.096 31.700 -0.277 0.000 0.809 239 T N -2.043 112.305 114.554 -0.343 0.000 2.802 239 T HA 0.556 4.906 4.350 0.000 0.000 0.311 239 T C -1.486 173.080 174.700 -0.223 0.000 1.405 239 T CA 0.265 62.217 62.100 -0.246 0.000 1.016 239 T CB 1.135 69.890 68.868 -0.188 0.000 1.352 239 T HN 0.230 nan 8.240 nan 0.000 0.498 240 G N 1.812 110.484 108.800 -0.213 0.000 3.225 240 G HA2 0.303 4.263 3.960 0.000 0.000 0.686 240 G HA3 0.303 4.263 3.960 0.000 0.000 0.686 240 G C -0.678 174.063 174.900 -0.264 0.000 1.105 240 G CA -0.129 44.858 45.100 -0.188 0.000 0.831 240 G HN 0.950 nan 8.290 nan 0.000 0.578 241 S N 0.381 115.852 115.700 -0.380 0.000 2.638 241 S HA 0.861 5.331 4.470 0.000 0.000 0.274 241 S C -0.607 173.837 174.600 -0.260 0.000 1.157 241 S CA -0.513 57.371 58.200 -0.527 0.000 0.826 241 S CB 2.324 64.779 63.200 -1.241 0.000 1.139 241 S HN 1.501 nan 8.310 nan 0.000 0.474 242 I N 1.280 121.790 120.570 -0.101 0.000 2.644 242 I HA 0.502 4.672 4.170 0.000 0.000 0.291 242 I C -1.576 174.581 176.117 0.066 0.000 1.180 242 I CA -0.699 60.559 61.300 -0.069 0.000 1.040 242 I CB 1.418 39.040 38.000 -0.631 0.000 1.255 242 I HN 0.416 nan 8.210 nan 0.000 0.422 243 V N 6.001 125.977 119.914 0.104 0.000 2.498 243 V HA 0.260 4.380 4.120 0.000 0.000 0.279 243 V C -0.420 175.624 176.094 -0.083 0.000 1.048 243 V CA -0.060 62.252 62.300 0.021 0.000 0.967 243 V CB 1.403 33.209 31.823 -0.028 0.000 0.988 243 V HN 0.634 nan 8.190 nan 0.000 0.473 244 D N 4.861 125.219 120.400 -0.070 0.000 2.464 244 D HA 0.322 4.962 4.640 0.000 0.000 0.243 244 D C -0.921 175.337 176.300 -0.071 0.000 1.104 244 D CA -0.395 53.549 54.000 -0.093 0.000 0.883 244 D CB 1.224 41.971 40.800 -0.089 0.000 1.050 244 D HN 0.326 nan 8.370 nan 0.000 0.524 245 L N 3.438 124.615 121.223 -0.077 0.000 2.280 245 L HA 0.538 4.878 4.340 0.000 0.000 0.287 245 L C -0.670 176.144 176.870 -0.094 0.000 1.023 245 L CA -0.082 54.720 54.840 -0.064 0.000 0.819 245 L CB 1.650 43.681 42.059 -0.046 0.000 1.212 245 L HN 0.200 nan 8.230 nan 0.000 0.420 246 T N 5.592 120.088 114.554 -0.097 0.000 2.770 246 T HA 0.610 4.960 4.350 0.000 0.000 0.297 246 T C -0.509 174.132 174.700 -0.100 0.000 0.997 246 T CA -0.404 61.594 62.100 -0.171 0.000 0.949 246 T CB 0.795 69.555 68.868 -0.181 0.000 0.941 246 T HN 0.496 nan 8.240 nan 0.000 0.457 247 V N 1.836 121.680 119.914 -0.116 0.000 2.769 247 V HA 0.740 4.860 4.120 0.000 0.000 0.312 247 V C -0.644 175.499 176.094 0.082 0.000 1.061 247 V CA -1.330 60.973 62.300 0.005 0.000 0.931 247 V CB 1.977 33.811 31.823 0.019 0.000 1.010 247 V HN 0.587 nan 8.190 nan 0.000 0.433 248 Q N 2.945 122.843 119.800 0.163 0.000 2.360 248 Q HA 0.604 4.944 4.340 0.000 0.000 0.254 248 Q C -1.124 174.949 176.000 0.122 0.000 0.975 248 Q CA -0.047 55.872 55.803 0.193 0.000 0.912 248 Q CB 0.836 29.679 28.738 0.175 0.000 1.212 248 Q HN 0.848 nan 8.270 nan 0.000 0.452 249 L N 3.611 124.892 121.223 0.098 0.000 2.399 249 L HA 0.397 4.737 4.340 0.000 0.000 0.265 249 L C 1.199 178.121 176.870 0.088 0.000 1.089 249 L CA -0.590 54.306 54.840 0.094 0.000 0.802 249 L CB 0.928 43.010 42.059 0.039 0.000 1.180 249 L HN 0.671 nan 8.230 nan 0.000 0.454 250 K N 0.434 120.900 120.400 0.111 0.000 2.228 250 K HA -0.039 4.281 4.320 0.000 0.000 0.202 250 K C 0.590 177.236 176.600 0.077 0.000 1.051 250 K CA 0.645 56.986 56.287 0.089 0.000 0.960 250 K CB 0.113 32.666 32.500 0.088 0.000 0.743 250 K HN 0.320 nan 8.250 nan 0.000 0.458 251 K N 2.076 122.535 120.400 0.098 0.000 2.278 251 K HA 0.002 4.322 4.320 0.000 0.000 0.289 251 K C 0.306 176.916 176.600 0.016 0.000 1.080 251 K CA -0.062 56.271 56.287 0.076 0.000 0.934 251 K CB 0.477 33.068 32.500 0.151 0.000 1.093 251 K HN -0.198 nan 8.250 nan 0.000 0.459 252 K N 2.110 122.522 120.400 0.021 0.000 2.486 252 K HA -0.067 4.253 4.320 0.000 0.000 0.194 252 K C 0.234 176.834 176.600 -0.001 0.000 1.033 252 K CA 0.681 56.975 56.287 0.011 0.000 1.004 252 K CB 0.201 32.710 32.500 0.015 0.000 0.798 252 K HN 0.682 nan 8.250 nan 0.000 0.495 253 D N -0.541 119.856 120.400 -0.006 0.000 2.538 253 D HA 0.003 4.643 4.640 0.000 0.000 0.231 253 D C 0.304 176.581 176.300 -0.038 0.000 1.229 253 D CA -0.500 53.493 54.000 -0.012 0.000 0.828 253 D CB -0.376 40.425 40.800 0.002 0.000 1.035 253 D HN -0.250 nan 8.370 nan 0.000 0.495 254 V N 1.622 121.483 119.914 -0.089 0.000 2.763 254 V HA 0.316 4.436 4.120 0.000 0.000 0.306 254 V C 0.452 176.452 176.094 -0.155 0.000 1.059 254 V CA 0.650 62.834 62.300 -0.194 0.000 1.138 254 V CB 0.918 32.464 31.823 -0.462 0.000 0.940 254 V HN 0.563 nan 8.190 nan 0.000 0.489 255 T N 2.788 117.259 114.554 -0.139 0.000 2.940 255 T HA 0.377 4.727 4.350 0.000 0.000 0.288 255 T C 0.888 175.535 174.700 -0.088 0.000 1.045 255 T CA -0.242 61.808 62.100 -0.083 0.000 1.018 255 T CB 1.503 70.350 68.868 -0.035 0.000 1.151 255 T HN 0.703 nan 8.240 nan 0.000 0.529 256 K N 0.344 120.714 120.400 -0.050 0.000 2.032 256 K HA -0.164 4.156 4.320 0.000 0.000 0.209 256 K C 2.530 179.134 176.600 0.007 0.000 1.048 256 K CA 2.118 58.389 56.287 -0.025 0.000 0.927 256 K CB -0.865 31.629 32.500 -0.009 0.000 0.712 256 K HN 0.824 nan 8.250 nan 0.000 0.441 257 E N 1.356 121.564 120.200 0.012 0.000 2.077 257 E HA -0.229 4.121 4.350 0.000 0.000 0.193 257 E C 1.745 178.369 176.600 0.039 0.000 0.989 257 E CA 1.756 58.174 56.400 0.029 0.000 0.800 257 E CB -0.585 29.130 29.700 0.023 0.000 0.746 257 E HN 0.667 nan 8.360 nan 0.000 0.452 258 E N -0.321 119.902 120.200 0.038 0.000 2.072 258 E HA -0.028 4.322 4.350 0.000 0.000 0.191 258 E C 2.263 178.980 176.600 0.194 0.000 0.985 258 E CA 1.037 57.502 56.400 0.107 0.000 0.801 258 E CB -0.195 29.568 29.700 0.105 0.000 0.750 258 E HN 0.594 nan 8.360 nan 0.000 0.452 259 I N 1.515 122.129 120.570 0.072 0.000 2.179 259 I HA -0.287 3.883 4.170 0.000 0.000 0.242 259 I C 2.006 178.212 176.117 0.150 0.000 1.088 259 I CA 0.850 62.230 61.300 0.134 0.000 1.357 259 I CB -0.268 37.717 38.000 -0.026 0.000 1.051 259 I HN 0.112 nan 8.210 nan 0.000 0.409 260 N N 0.159 118.919 118.700 0.100 0.000 2.188 260 N HA -0.169 4.571 4.740 0.000 0.000 0.184 260 N C 2.004 177.444 175.510 -0.116 0.000 1.018 260 N CA 1.517 54.622 53.050 0.090 0.000 0.858 260 N CB -0.368 38.233 38.487 0.189 0.000 0.989 260 N HN 0.234 nan 8.380 nan 0.000 0.426 261 S N 0.437 116.109 115.700 -0.047 0.000 2.356 261 S HA -0.103 4.367 4.470 0.000 0.000 0.223 261 S C 2.127 176.673 174.600 -0.090 0.000 1.032 261 S CA 1.590 59.738 58.200 -0.087 0.000 1.005 261 S CB -0.444 62.746 63.200 -0.017 0.000 0.867 261 S HN 0.223 nan 8.310 nan 0.000 0.449 262 V N 0.533 120.446 119.914 -0.002 0.000 2.515 262 V HA 0.000 4.120 4.120 0.000 0.000 0.250 262 V C 2.139 178.201 176.094 -0.053 0.000 1.058 262 V CA 1.820 64.099 62.300 -0.036 0.000 1.064 262 V CB -0.893 30.881 31.823 -0.081 0.000 0.675 262 V HN 0.540 nan 8.190 nan 0.000 0.461 263 L N -0.168 121.031 121.223 -0.040 0.000 2.072 263 L HA -0.011 4.329 4.340 0.000 0.000 0.205 263 L C 2.991 179.776 176.870 -0.142 0.000 1.079 263 L CA 2.029 56.858 54.840 -0.019 0.000 0.752 263 L CB -0.660 41.468 42.059 0.115 0.000 0.906 263 L HN 0.298 nan 8.230 nan 0.000 0.436 264 R N 0.850 121.065 120.500 -0.476 0.000 2.073 264 R HA -0.190 4.150 4.340 0.000 0.000 0.234 264 R C 2.312 178.486 176.300 -0.209 0.000 1.134 264 R CA 1.627 57.382 56.100 -0.576 0.000 0.952 264 R CB -0.029 29.722 30.300 -0.915 0.000 0.850 264 R HN 0.247 nan 8.270 nan 0.000 0.433 265 K N -0.113 120.189 120.400 -0.163 0.000 2.063 265 K HA -0.116 4.204 4.320 0.000 0.000 0.208 265 K C 2.123 178.692 176.600 -0.052 0.000 1.048 265 K CA 1.458 57.693 56.287 -0.087 0.000 0.928 265 K CB -0.193 32.260 32.500 -0.077 0.000 0.713 265 K HN 0.248 nan 8.250 nan 0.000 0.442 266 A N 1.505 124.297 122.820 -0.047 0.000 1.940 266 A HA -0.201 4.119 4.320 0.000 0.000 0.219 266 A C 2.161 179.753 177.584 0.013 0.000 1.176 266 A CA 2.230 54.257 52.037 -0.017 0.000 0.631 266 A CB -0.740 18.254 19.000 -0.010 0.000 0.814 266 A HN 0.428 nan 8.150 nan 0.000 0.446 267 S N -0.272 115.445 115.700 0.028 0.000 2.474 267 S HA -0.115 4.355 4.470 0.000 0.000 0.235 267 S C 1.244 175.885 174.600 0.068 0.000 0.997 267 S CA 1.349 59.594 58.200 0.076 0.000 0.949 267 S CB -0.338 62.933 63.200 0.119 0.000 0.766 267 S HN 0.686 nan 8.310 nan 0.000 0.517 268 E N 1.653 121.872 120.200 0.033 0.000 2.474 268 E HA 0.083 4.433 4.350 0.000 0.000 0.195 268 E C 0.458 177.068 176.600 0.017 0.000 1.039 268 E CA 0.342 56.758 56.400 0.028 0.000 0.881 268 E CB 0.400 30.107 29.700 0.012 0.000 0.970 268 E HN 0.756 nan 8.360 nan 0.000 0.486 269 T N -1.583 112.979 114.554 0.012 0.000 2.904 269 T HA 0.132 4.482 4.350 0.000 0.000 0.290 269 T C -2.002 172.702 174.700 0.006 0.000 1.018 269 T CA -1.852 60.250 62.100 0.003 0.000 1.075 269 T CB 1.444 70.308 68.868 -0.005 0.000 0.986 269 T HN -0.286 nan 8.240 nan 0.000 0.523 270 P HA -0.076 nan 4.420 nan 0.000 0.216 270 P C 1.254 178.552 177.300 -0.004 0.000 1.150 270 P CA 0.985 64.083 63.100 -0.003 0.000 0.837 270 P CB 0.060 31.756 31.700 -0.007 0.000 0.786 271 E N -0.979 119.219 120.200 -0.004 0.000 2.118 271 E HA -0.106 4.244 4.350 0.000 0.000 0.195 271 E C 1.610 178.210 176.600 0.001 0.000 0.992 271 E CA 1.086 57.483 56.400 -0.005 0.000 0.804 271 E CB -0.624 29.072 29.700 -0.006 0.000 0.741 271 E HN 0.272 nan 8.360 nan 0.000 0.458 272 L N -1.232 119.998 121.223 0.012 0.000 2.966 272 L HA 0.231 4.571 4.340 0.000 0.000 0.262 272 L C 0.773 177.673 176.870 0.049 0.000 1.165 272 L CA -0.274 54.584 54.840 0.029 0.000 0.978 272 L CB 0.190 42.272 42.059 0.038 0.000 1.337 272 L HN -0.100 nan 8.230 nan 0.000 0.563 273 K N 0.835 121.257 120.400 0.037 0.000 2.447 273 K HA 0.409 4.729 4.320 0.000 0.000 0.281 273 K C 1.292 177.896 176.600 0.006 0.000 1.031 273 K CA 0.486 56.803 56.287 0.049 0.000 1.019 273 K CB -0.495 32.024 32.500 0.032 0.000 0.918 273 K HN 0.448 nan 8.250 nan 0.000 0.476 274 G N 1.237 110.029 108.800 -0.013 0.000 2.205 274 G HA2 -0.270 3.690 3.960 0.000 0.000 0.261 274 G HA3 -0.270 3.690 3.960 0.000 0.000 0.261 274 G C 1.080 175.827 174.900 -0.255 0.000 0.980 274 G CA 0.795 45.718 45.100 -0.295 0.000 0.632 274 G HN 0.748 nan 8.290 nan 0.000 0.533 275 I N -0.867 119.704 120.570 0.002 0.000 3.132 275 I HA 0.388 4.558 4.170 0.000 0.000 0.255 275 I C 0.931 177.171 176.117 0.205 0.000 1.118 275 I CA 0.030 61.368 61.300 0.063 0.000 1.463 275 I CB 0.169 38.187 38.000 0.030 0.000 1.356 275 I HN 0.146 nan 8.210 nan 0.000 0.463 276 L N 1.462 122.809 121.223 0.207 0.000 2.272 276 L HA 0.642 4.982 4.340 0.000 0.000 0.289 276 L C 0.085 177.105 176.870 0.249 0.000 1.032 276 L CA -0.048 54.912 54.840 0.200 0.000 0.810 276 L CB 0.926 43.059 42.059 0.123 0.000 1.205 276 L HN 0.070 nan 8.230 nan 0.000 0.422 277 G N 3.281 112.161 108.800 0.135 0.000 2.509 277 G HA2 0.466 4.426 3.960 0.000 0.000 0.328 277 G HA3 0.466 4.426 3.960 0.000 0.000 0.328 277 G C -2.114 172.845 174.900 0.098 0.000 1.194 277 G CA -0.388 44.681 45.100 -0.051 0.000 0.967 277 G HN 0.592 nan 8.290 nan 0.000 0.488 278 Y N -0.569 119.706 120.300 -0.042 0.000 2.470 278 Y HA 0.620 5.170 4.550 -0.000 0.000 0.341 278 Y C -0.479 175.420 175.900 -0.001 0.000 1.021 278 Y CA -0.692 57.410 58.100 0.003 0.000 1.025 278 Y CB 2.455 40.927 38.460 0.020 0.000 1.266 278 Y HN 0.765 nan 8.280 nan 0.000 0.448 279 T N 3.668 117.902 114.554 -0.535 0.000 2.906 279 T HA 0.380 4.730 4.350 0.000 0.000 0.295 279 T C -0.471 173.912 174.700 -0.528 0.000 1.075 279 T CA -0.448 61.441 62.100 -0.353 0.000 1.005 279 T CB 1.689 70.461 68.868 -0.160 0.000 1.136 279 T HN 0.861 nan 8.240 nan 0.000 0.498 280 E N 1.163 121.227 120.200 -0.226 0.000 2.603 280 E HA 0.184 4.534 4.350 0.000 0.000 0.211 280 E C -0.850 175.715 176.600 -0.058 0.000 0.995 280 E CA -0.321 56.002 56.400 -0.128 0.000 0.990 280 E CB 0.534 30.229 29.700 -0.007 0.000 1.036 280 E HN 0.505 nan 8.360 nan 0.000 0.475 281 D N 2.097 122.460 120.400 -0.061 0.000 2.302 281 D HA 0.081 4.721 4.640 0.000 0.000 0.248 281 D C -2.138 174.145 176.300 -0.028 0.000 1.094 281 D CA -1.970 52.006 54.000 -0.040 0.000 0.897 281 D CB 0.980 41.749 40.800 -0.052 0.000 1.200 281 D HN -0.044 nan 8.370 nan 0.000 0.429 282 P HA 0.148 nan 4.420 nan 0.000 0.238 282 P C -0.147 177.146 177.300 -0.012 0.000 1.794 282 P CA -0.224 62.879 63.100 0.006 0.000 1.088 282 P CB -0.462 31.241 31.700 0.005 0.000 1.923 283 I N 0.553 121.104 120.570 -0.031 0.000 3.223 283 I HA 0.693 4.863 4.170 0.000 0.000 0.317 283 I C 0.138 176.166 176.117 -0.148 0.000 1.050 283 I CA -1.256 59.958 61.300 -0.144 0.000 1.069 283 I CB 1.592 39.418 38.000 -0.290 0.000 1.406 283 I HN 0.015 nan 8.210 nan 0.000 0.596 284 V N -0.844 118.879 119.914 -0.318 0.000 3.158 284 V HA 0.454 4.574 4.120 0.000 0.000 0.311 284 V C 1.072 176.752 176.094 -0.690 0.000 1.181 284 V CA 0.045 62.161 62.300 -0.306 0.000 1.054 284 V CB 0.987 32.746 31.823 -0.106 0.000 1.085 284 V HN 1.015 nan 8.190 nan 0.000 0.446 285 S N -0.072 115.325 115.700 -0.504 0.000 2.383 285 S HA -0.183 4.287 4.470 0.000 0.000 0.229 285 S C 1.787 176.169 174.600 -0.362 0.000 1.030 285 S CA 1.954 59.861 58.200 -0.487 0.000 1.002 285 S CB -0.953 62.230 63.200 -0.027 0.000 0.829 285 S HN 1.002 nan 8.310 nan 0.000 0.467 286 S N 2.156 117.702 115.700 -0.256 0.000 2.402 286 S HA -0.115 4.355 4.470 0.000 0.000 0.233 286 S C 1.362 175.834 174.600 -0.213 0.000 1.030 286 S CA 1.419 59.500 58.200 -0.199 0.000 1.003 286 S CB -0.587 62.524 63.200 -0.149 0.000 0.813 286 S HN 0.610 nan 8.310 nan 0.000 0.477 287 D N 1.206 121.434 120.400 -0.288 0.000 2.312 287 D HA -0.021 4.619 4.640 0.000 0.000 0.211 287 D C 1.463 177.609 176.300 -0.256 0.000 0.964 287 D CA 0.626 54.470 54.000 -0.261 0.000 0.877 287 D CB -0.157 40.466 40.800 -0.296 0.000 0.924 287 D HN 0.608 nan 8.370 nan 0.000 0.515 288 I N -1.888 118.499 120.570 -0.304 0.000 3.956 288 I HA 0.145 4.315 4.170 0.000 0.000 0.333 288 I C 0.712 176.789 176.117 -0.067 0.000 1.302 288 I CA -0.491 60.695 61.300 -0.189 0.000 1.122 288 I CB -0.247 37.625 38.000 -0.214 0.000 1.013 288 I HN -0.335 nan 8.210 nan 0.000 0.405 289 K N 2.555 122.910 120.400 -0.076 0.000 2.466 289 K HA 0.255 4.575 4.320 0.000 0.000 0.278 289 K C 1.297 177.927 176.600 0.051 0.000 1.048 289 K CA 1.155 57.460 56.287 0.030 0.000 1.088 289 K CB -0.230 32.247 32.500 -0.037 0.000 0.884 289 K HN 0.599 nan 8.250 nan 0.000 0.478 290 G N 2.779 111.623 108.800 0.073 0.000 2.179 290 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 290 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 290 G C 0.019 174.650 174.900 -0.449 0.000 0.977 290 G CA 0.099 44.862 45.100 -0.561 0.000 0.641 290 G HN 0.742 nan 8.290 nan 0.000 0.533 291 N N 0.787 119.472 118.700 -0.026 0.000 2.497 291 N HA 0.318 5.058 4.740 0.000 0.000 0.271 291 N C 1.645 177.376 175.510 0.368 0.000 1.142 291 N CA 0.693 53.831 53.050 0.146 0.000 0.965 291 N CB 1.073 39.649 38.487 0.148 0.000 1.077 291 N HN 0.419 nan 8.380 nan 0.000 0.462 292 S N 2.019 117.937 115.700 0.365 0.000 2.558 292 S HA 0.029 4.500 4.470 0.000 0.000 0.217 292 S C 0.338 175.014 174.600 0.128 0.000 0.975 292 S CA 0.009 58.384 58.200 0.291 0.000 0.912 292 S CB -0.232 63.078 63.200 0.183 0.000 0.776 292 S HN 0.602 nan 8.310 nan 0.000 0.526 293 H N 1.361 120.519 119.070 0.145 0.000 2.757 293 H HA 0.369 4.925 4.556 -0.000 0.000 0.370 293 H C 1.311 176.723 175.328 0.139 0.000 1.172 293 H CA 0.634 56.753 56.048 0.119 0.000 1.426 293 H CB 0.776 30.609 29.762 0.119 0.000 1.438 293 H HN 0.115 nan 8.280 nan 0.000 0.612 294 S N -0.092 115.741 115.700 0.222 0.000 2.470 294 S HA 0.032 4.502 4.470 0.000 0.000 0.225 294 S C 0.329 175.030 174.600 0.169 0.000 1.006 294 S CA 0.607 58.908 58.200 0.169 0.000 0.934 294 S CB 0.329 63.579 63.200 0.083 0.000 0.778 294 S HN 0.519 nan 8.310 nan 0.000 0.517 295 S N 0.212 116.033 115.700 0.201 0.000 2.616 295 S HA 0.527 4.997 4.470 0.000 0.000 0.276 295 S C -1.667 173.030 174.600 0.161 0.000 1.159 295 S CA -0.630 57.660 58.200 0.150 0.000 1.000 295 S CB 0.390 63.632 63.200 0.071 0.000 1.117 295 S HN 0.181 nan 8.310 nan 0.000 0.464 296 I N 4.470 125.149 120.570 0.180 0.000 2.420 296 I HA 0.359 4.529 4.170 0.000 0.000 0.282 296 I C -0.144 176.060 176.117 0.144 0.000 1.019 296 I CA -0.754 60.619 61.300 0.122 0.000 1.130 296 I CB 1.848 39.902 38.000 0.090 0.000 1.262 296 I HN 0.318 nan 8.210 nan 0.000 0.454 297 V N 5.022 124.990 119.914 0.089 0.000 2.529 297 V HA -0.050 4.070 4.120 0.000 0.000 0.292 297 V C 0.593 176.643 176.094 -0.073 0.000 1.028 297 V CA 0.187 62.514 62.300 0.046 0.000 1.074 297 V CB 0.594 32.518 31.823 0.168 0.000 0.958 297 V HN 0.662 nan 8.190 nan 0.000 0.481 298 D N 4.609 124.978 120.400 -0.051 0.000 2.453 298 D HA 0.165 4.805 4.640 0.000 0.000 0.223 298 D C 1.215 177.436 176.300 -0.132 0.000 1.183 298 D CA 0.408 54.382 54.000 -0.044 0.000 0.933 298 D CB 1.419 42.218 40.800 -0.002 0.000 1.038 298 D HN 0.661 nan 8.370 nan 0.000 0.513 299 G N 3.233 111.841 108.800 -0.320 0.000 2.432 299 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 299 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 299 G C 1.672 176.548 174.900 -0.040 0.000 1.135 299 G CA 0.225 45.202 45.100 -0.206 0.000 0.767 299 G HN 0.546 nan 8.290 nan 0.000 0.550 300 L N 0.195 121.387 121.223 -0.053 0.000 2.275 300 L HA 0.011 4.351 4.340 0.000 0.000 0.215 300 L C 2.492 179.356 176.870 -0.009 0.000 1.119 300 L CA 0.679 55.513 54.840 -0.010 0.000 0.790 300 L CB -0.135 41.923 42.059 -0.003 0.000 0.919 300 L HN 0.133 nan 8.230 nan 0.000 0.443 301 E N -0.486 119.699 120.200 -0.024 0.000 2.478 301 E HA 0.027 4.377 4.350 0.000 0.000 0.194 301 E C 0.511 177.085 176.600 -0.043 0.000 1.045 301 E CA 0.133 56.509 56.400 -0.040 0.000 0.868 301 E CB 0.001 29.657 29.700 -0.073 0.000 0.885 301 E HN 0.302 nan 8.360 nan 0.000 0.505 302 T N 1.915 116.455 114.554 -0.023 0.000 2.902 302 T HA 0.140 4.490 4.350 0.000 0.000 0.301 302 T C 0.300 174.979 174.700 -0.035 0.000 1.012 302 T CA 0.523 62.610 62.100 -0.022 0.000 1.151 302 T CB 0.390 69.271 68.868 0.021 0.000 0.946 302 T HN 0.055 nan 8.240 nan 0.000 0.542 303 M N 4.138 123.700 119.600 -0.063 0.000 2.327 303 M HA 0.593 5.073 4.480 0.000 0.000 0.298 303 M C -1.954 174.290 176.300 -0.092 0.000 1.065 303 M CA -0.693 54.566 55.300 -0.067 0.000 0.916 303 M CB 1.434 33.990 32.600 -0.073 0.000 1.630 303 M HN 0.343 nan 8.290 nan 0.000 0.442 304 V N 5.763 125.637 119.914 -0.067 0.000 2.588 304 V HA 0.521 4.641 4.120 0.000 0.000 0.304 304 V C -0.177 175.906 176.094 -0.019 0.000 1.042 304 V CA -0.666 61.594 62.300 -0.067 0.000 0.877 304 V CB 1.791 33.572 31.823 -0.071 0.000 0.996 304 V HN 0.906 nan 8.190 nan 0.000 0.425 305 L N 1.845 123.084 121.223 0.026 0.000 2.874 305 L HA 0.587 4.927 4.340 0.000 0.000 0.229 305 L C 0.661 177.575 176.870 0.074 0.000 1.200 305 L CA -0.944 53.947 54.840 0.086 0.000 0.976 305 L CB 0.652 42.834 42.059 0.205 0.000 1.887 305 L HN 0.574 nan 8.230 nan 0.000 0.543 306 E N 0.282 120.527 120.200 0.075 0.000 2.371 306 E HA 0.052 4.402 4.350 0.000 0.000 0.257 306 E C -0.301 176.332 176.600 0.055 0.000 1.134 306 E CA -0.216 56.210 56.400 0.043 0.000 0.919 306 E CB 0.337 30.050 29.700 0.023 0.000 1.025 306 E HN 0.455 nan 8.360 nan 0.000 0.438 307 N N 0.404 119.121 118.700 0.028 0.000 2.735 307 N HA -0.229 4.511 4.740 0.000 0.000 0.248 307 N C 0.308 175.849 175.510 0.051 0.000 1.083 307 N CA 0.467 53.533 53.050 0.026 0.000 0.703 307 N CB -0.864 37.627 38.487 0.006 0.000 1.005 307 N HN 0.938 nan 8.380 nan 0.000 0.550 308 G N -0.231 108.592 108.800 0.038 0.000 2.153 308 G HA2 -0.331 3.629 3.960 0.000 0.000 0.252 308 G HA3 -0.331 3.629 3.960 0.000 0.000 0.252 308 G C -0.191 174.772 174.900 0.105 0.000 0.994 308 G CA 0.339 45.453 45.100 0.023 0.000 0.698 308 G HN 0.479 nan 8.290 nan 0.000 0.521 309 F N 1.783 121.704 119.950 -0.047 0.000 2.390 309 F HA 0.680 5.207 4.527 -0.000 0.000 0.361 309 F C 0.336 176.109 175.800 -0.044 0.000 1.124 309 F CA -0.902 57.077 58.000 -0.035 0.000 1.149 309 F CB 0.649 39.634 39.000 -0.025 0.000 1.160 309 F HN 0.538 nan 8.300 nan 0.000 0.501 310 A N 6.397 129.028 122.820 -0.315 0.000 2.498 310 A HA 0.679 4.999 4.320 0.000 0.000 0.298 310 A C -1.366 176.021 177.584 -0.327 0.000 1.075 310 A CA -0.929 50.942 52.037 -0.277 0.000 0.714 310 A CB 1.690 20.590 19.000 -0.167 0.000 1.299 310 A HN 0.629 nan 8.150 nan 0.000 0.407 311 K N 1.525 121.779 120.400 -0.243 0.000 2.426 311 K HA 0.674 4.994 4.320 0.000 0.000 0.254 311 K C -2.018 174.507 176.600 -0.124 0.000 0.936 311 K CA -0.482 55.684 56.287 -0.201 0.000 0.801 311 K CB 1.057 33.433 32.500 -0.208 0.000 1.139 311 K HN 0.550 nan 8.250 nan 0.000 0.424 312 I N 4.268 124.778 120.570 -0.100 0.000 2.498 312 I HA 0.309 4.479 4.170 0.000 0.000 0.290 312 I C -1.176 174.885 176.117 -0.092 0.000 1.032 312 I CA -0.694 60.566 61.300 -0.067 0.000 1.073 312 I CB 1.716 39.702 38.000 -0.023 0.000 1.251 312 I HN 0.423 nan 8.210 nan 0.000 0.426 313 L N 4.739 125.891 121.223 -0.118 0.000 2.307 313 L HA 0.723 5.063 4.340 0.000 0.000 0.284 313 L C -0.007 176.739 176.870 -0.207 0.000 1.023 313 L CA -0.054 54.665 54.840 -0.202 0.000 0.810 313 L CB 1.739 43.627 42.059 -0.285 0.000 1.231 313 L HN 0.580 nan 8.230 nan 0.000 0.423 314 S N 2.242 117.814 115.700 -0.215 0.000 2.677 314 S HA 0.563 5.033 4.470 0.000 0.000 0.283 314 S C -1.390 173.194 174.600 -0.027 0.000 1.159 314 S CA -0.615 57.526 58.200 -0.099 0.000 1.001 314 S CB 0.463 63.658 63.200 -0.008 0.000 1.032 314 S HN 0.400 nan 8.310 nan 0.000 0.487 315 W N 4.374 125.740 121.300 0.110 0.000 2.237 315 W HA 0.569 5.229 4.660 -0.000 0.000 0.335 315 W C -0.134 176.568 176.519 0.304 0.000 1.230 315 W CA -0.352 57.082 57.345 0.148 0.000 1.253 315 W CB 0.599 30.082 29.460 0.039 0.000 1.129 315 W HN 0.688 nan 8.180 nan 0.000 0.590 316 Y N -0.526 119.947 120.300 0.288 0.000 2.480 316 Y HA 0.232 4.782 4.550 -0.000 0.000 0.329 316 Y C -0.929 175.064 175.900 0.156 0.000 1.127 316 Y CA -1.692 56.524 58.100 0.194 0.000 1.037 316 Y CB 0.925 39.469 38.460 0.141 0.000 1.320 316 Y HN 0.244 nan 8.280 nan 0.000 0.446 317 D N 3.918 124.435 120.400 0.195 0.000 2.359 317 D HA -0.006 4.634 4.640 0.000 0.000 0.250 317 D C 0.754 177.154 176.300 0.167 0.000 1.264 317 D CA 0.122 54.198 54.000 0.127 0.000 0.911 317 D CB 0.599 41.548 40.800 0.248 0.000 1.056 317 D HN 0.851 nan 8.370 nan 0.000 0.499 318 N N 3.413 122.085 118.700 -0.047 0.000 2.272 318 N HA -0.197 4.543 4.740 0.000 0.000 0.185 318 N C 0.841 176.456 175.510 0.176 0.000 1.014 318 N CA 0.970 54.057 53.050 0.062 0.000 0.870 318 N CB 0.110 38.471 38.487 -0.210 0.000 0.975 318 N HN 0.558 nan 8.380 nan 0.000 0.433 319 E N -0.332 119.992 120.200 0.208 0.000 2.057 319 E HA 0.011 4.361 4.350 0.000 0.000 0.190 319 E C 1.358 178.126 176.600 0.280 0.000 0.969 319 E CA 0.443 57.001 56.400 0.263 0.000 0.812 319 E CB -0.130 29.780 29.700 0.351 0.000 0.777 319 E HN 0.238 nan 8.360 nan 0.000 0.455 320 F N 1.098 121.141 119.950 0.156 0.000 2.219 320 F HA 0.092 4.619 4.527 -0.000 0.000 0.294 320 F C 2.109 177.943 175.800 0.057 0.000 1.086 320 F CA 1.409 59.419 58.000 0.018 0.000 1.330 320 F CB -0.244 38.682 39.000 -0.124 0.000 1.047 320 F HN -0.019 nan 8.300 nan 0.000 0.495 321 G N -0.973 107.980 108.800 0.256 0.000 2.421 321 G HA2 -0.349 3.611 3.960 0.000 0.000 0.216 321 G HA3 -0.349 3.611 3.960 0.000 0.000 0.216 321 G C 1.577 176.533 174.900 0.093 0.000 1.171 321 G CA 0.985 46.191 45.100 0.177 0.000 0.775 321 G HN 0.466 nan 8.290 nan 0.000 0.543 322 Y N 1.963 122.299 120.300 0.059 0.000 2.128 322 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 322 Y C 3.177 179.045 175.900 -0.054 0.000 1.154 322 Y CA 2.021 60.137 58.100 0.027 0.000 1.149 322 Y CB -0.211 38.297 38.460 0.080 0.000 0.976 322 Y HN 0.227 nan 8.280 nan 0.000 0.505 323 S N -0.663 115.058 115.700 0.035 0.000 2.383 323 S HA -0.210 4.260 4.470 0.000 0.000 0.229 323 S C 1.883 176.313 174.600 -0.283 0.000 1.030 323 S CA 1.757 59.882 58.200 -0.126 0.000 1.002 323 S CB -0.639 62.467 63.200 -0.157 0.000 0.829 323 S HN 0.601 nan 8.310 nan 0.000 0.467 324 T N 2.321 116.648 114.554 -0.379 0.000 2.746 324 T HA -0.060 4.290 4.350 0.000 0.000 0.267 324 T C 1.940 176.493 174.700 -0.243 0.000 1.039 324 T CA 0.912 62.807 62.100 -0.342 0.000 1.142 324 T CB -0.169 68.500 68.868 -0.332 0.000 0.866 324 T HN 0.218 nan 8.240 nan 0.000 0.444 325 R N 0.789 121.142 120.500 -0.245 0.000 2.096 325 R HA 0.023 4.363 4.340 0.000 0.000 0.235 325 R C 2.525 178.654 176.300 -0.285 0.000 1.127 325 R CA 0.640 56.589 56.100 -0.252 0.000 0.968 325 R CB -1.368 28.764 30.300 -0.279 0.000 0.861 325 R HN 0.330 nan 8.270 nan 0.000 0.440 326 V N 0.736 120.438 119.914 -0.353 0.000 2.343 326 V HA -0.202 3.918 4.120 0.000 0.000 0.247 326 V C 2.534 178.517 176.094 -0.185 0.000 1.051 326 V CA 1.610 63.741 62.300 -0.281 0.000 1.036 326 V CB -0.412 31.268 31.823 -0.238 0.000 0.654 326 V HN 0.025 nan 8.190 nan 0.000 0.451 327 V N -0.025 119.784 119.914 -0.175 0.000 2.358 327 V HA -0.210 3.910 4.120 0.000 0.000 0.246 327 V C 2.275 178.291 176.094 -0.130 0.000 1.047 327 V CA 1.966 64.180 62.300 -0.142 0.000 1.035 327 V CB -0.736 31.001 31.823 -0.143 0.000 0.658 327 V HN 0.539 nan 8.190 nan 0.000 0.452 328 D N 0.197 120.514 120.400 -0.138 0.000 2.116 328 D HA -0.190 4.450 4.640 0.000 0.000 0.193 328 D C 1.998 178.235 176.300 -0.106 0.000 0.998 328 D CA 1.368 55.298 54.000 -0.116 0.000 0.836 328 D CB -0.333 40.397 40.800 -0.117 0.000 0.951 328 D HN 0.346 nan 8.370 nan 0.000 0.449 329 L N 0.975 122.125 121.223 -0.121 0.000 2.017 329 L HA -0.076 4.264 4.340 0.000 0.000 0.208 329 L C 2.185 178.999 176.870 -0.094 0.000 1.073 329 L CA 1.858 56.633 54.840 -0.108 0.000 0.745 329 L CB -0.930 41.053 42.059 -0.127 0.000 0.894 329 L HN -0.012 nan 8.230 nan 0.000 0.432 330 A N -0.990 121.770 122.820 -0.101 0.000 1.892 330 A HA -0.308 4.012 4.320 0.000 0.000 0.218 330 A C 2.194 179.730 177.584 -0.081 0.000 1.188 330 A CA 2.133 54.115 52.037 -0.091 0.000 0.631 330 A CB -0.710 18.230 19.000 -0.098 0.000 0.822 330 A HN 0.684 nan 8.150 nan 0.000 0.447 331 Q N -0.698 119.053 119.800 -0.082 0.000 2.170 331 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 331 Q C 2.001 177.964 176.000 -0.062 0.000 0.976 331 Q CA 1.455 57.215 55.803 -0.072 0.000 0.858 331 Q CB -0.155 28.539 28.738 -0.074 0.000 0.907 331 Q HN 0.645 nan 8.270 nan 0.000 0.433 332 K N 0.400 120.762 120.400 -0.063 0.000 2.155 332 K HA -0.023 4.297 4.320 0.000 0.000 0.203 332 K C 1.997 178.569 176.600 -0.046 0.000 1.052 332 K CA 0.593 56.849 56.287 -0.053 0.000 0.948 332 K CB 0.070 32.537 32.500 -0.054 0.000 0.728 332 K HN 0.203 nan 8.250 nan 0.000 0.448 333 L N 1.288 122.480 121.223 -0.050 0.000 2.201 333 L HA -0.078 4.262 4.340 0.000 0.000 0.212 333 L C 1.384 178.232 176.870 -0.037 0.000 1.105 333 L CA 0.480 55.295 54.840 -0.043 0.000 0.775 333 L CB -0.495 41.536 42.059 -0.047 0.000 0.913 333 L HN 0.026 nan 8.230 nan 0.000 0.440 334 V N 0.000 119.889 119.914 -0.042 0.000 2.409 334 V HA 0.000 4.120 4.120 0.000 0.000 0.244 334 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 334 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556