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 1tah_1_A DATA FIRST_RESID 2 DATA SEQUENCE DTYAATRYPV ILVHGLAGTD KFANVVDYWY GIQSDLQSHG AKVYVANLSG DATA SEQUENCE FQSDDGPNGR GEQLLAYVKQ VLAATGATKV NLIGHSQGGL TSRYVAAVAP DATA SEQUENCE QLVASVTTIG TPHRGSEFAD FVQDVLKTDP TGLSSTVIAA FVNVFGTLVS DATA SEQUENCE SSHNTDQDAL AALRTLTTAQ TATYNRNFPS AGLGAPGScQ TGAATETVGG DATA SEQUENCE SQHLLYSWGG TAIQPTSTVL GVTGATDTST GTLDVANVTD PSTLALLATG DATA SEQUENCE AVMINRASGQ NDGLVSRcSS LFGQVISTSY HWNHLDEINQ LLGVRGANAE DATA SEQUENCE DPVAVIRTHV NRLKLQGV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.337 176.300 0.062 0.000 2.045 2 D CA 0.000 54.008 54.000 0.014 0.000 0.868 2 D CB 0.000 40.824 40.800 0.040 0.000 0.688 3 T N -3.684 110.929 114.554 0.099 0.000 3.084 3 T HA 0.110 4.460 4.350 -0.001 0.000 0.270 3 T C 1.305 176.074 174.700 0.114 0.000 1.008 3 T CA -0.057 62.093 62.100 0.084 0.000 0.900 3 T CB -0.600 68.294 68.868 0.043 0.000 1.084 3 T HN 0.367 nan 8.240 nan 0.000 0.538 4 Y N 3.059 123.407 120.300 0.079 0.000 2.096 4 Y HA -0.092 4.458 4.550 -0.001 0.000 0.278 4 Y C 2.073 177.992 175.900 0.033 0.000 1.192 4 Y CA 1.653 59.794 58.100 0.069 0.000 1.143 4 Y CB -0.455 38.083 38.460 0.130 0.000 0.963 4 Y HN 0.390 nan 8.280 nan 0.000 0.505 5 A N -0.678 122.154 122.820 0.021 0.000 2.708 5 A HA 0.673 4.992 4.320 -0.001 0.000 0.293 5 A C 0.543 178.111 177.584 -0.027 0.000 1.303 5 A CA 0.144 52.141 52.037 -0.066 0.000 0.949 5 A CB -0.948 18.106 19.000 0.090 0.000 1.121 5 A HN 0.407 nan 8.150 nan 0.000 0.542 6 A N 1.508 124.309 122.820 -0.032 0.000 2.774 6 A HA 0.527 4.847 4.320 -0.001 0.000 0.326 6 A C 0.899 178.452 177.584 -0.052 0.000 1.478 6 A CA 0.124 52.149 52.037 -0.020 0.000 1.099 6 A CB -1.003 17.993 19.000 -0.005 0.000 1.148 6 A HN 0.594 nan 8.150 nan 0.000 0.519 7 T N -0.955 113.570 114.554 -0.047 0.000 2.766 7 T HA 0.197 4.547 4.350 -0.001 0.000 0.295 7 T C 1.206 175.853 174.700 -0.090 0.000 1.024 7 T CA -0.075 61.990 62.100 -0.058 0.000 1.018 7 T CB 0.884 69.745 68.868 -0.012 0.000 1.002 7 T HN 0.627 nan 8.240 nan 0.000 0.532 8 R N -0.512 119.875 120.500 -0.188 0.000 2.093 8 R HA 0.055 4.395 4.340 -0.001 0.000 0.224 8 R C -0.311 175.778 176.300 -0.351 0.000 1.101 8 R CA 0.597 56.474 56.100 -0.372 0.000 0.979 8 R CB 0.016 29.918 30.300 -0.664 0.000 0.877 8 R HN 0.690 nan 8.270 nan 0.000 0.441 9 Y N 0.593 120.904 120.300 0.018 0.000 2.409 9 Y HA 0.439 4.988 4.550 -0.001 0.000 0.339 9 Y C -2.129 173.790 175.900 0.031 0.000 1.033 9 Y CA -3.691 54.421 58.100 0.020 0.000 1.094 9 Y CB 1.000 39.473 38.460 0.022 0.000 1.210 9 Y HN 0.016 nan 8.280 nan 0.000 0.456 10 P HA -0.014 nan 4.420 nan 0.000 0.266 10 P C -0.815 176.579 177.300 0.156 0.000 1.193 10 P CA 0.079 63.288 63.100 0.181 0.000 0.770 10 P CB 0.534 32.330 31.700 0.160 0.000 0.836 11 V N 4.656 124.660 119.914 0.149 0.000 2.472 11 V HA 0.370 4.490 4.120 -0.001 0.000 0.290 11 V C 0.409 176.570 176.094 0.112 0.000 1.037 11 V CA -0.270 62.087 62.300 0.095 0.000 0.908 11 V CB 1.068 32.919 31.823 0.046 0.000 0.985 11 V HN 0.370 nan 8.190 nan 0.000 0.454 12 I N 5.333 125.945 120.570 0.069 0.000 2.436 12 I HA 0.414 4.583 4.170 -0.001 0.000 0.289 12 I C -0.723 175.361 176.117 -0.055 0.000 1.010 12 I CA -0.492 60.863 61.300 0.092 0.000 1.098 12 I CB 1.910 40.001 38.000 0.151 0.000 1.266 12 I HN 0.337 nan 8.210 nan 0.000 0.434 13 L N 6.988 128.097 121.223 -0.191 0.000 2.255 13 L HA 0.418 4.758 4.340 -0.001 0.000 0.289 13 L C -0.499 176.279 176.870 -0.154 0.000 1.046 13 L CA -0.737 53.782 54.840 -0.535 0.000 0.816 13 L CB 1.289 42.653 42.059 -1.159 0.000 1.197 13 L HN 0.301 nan 8.230 nan 0.000 0.427 14 V N 3.556 123.525 119.914 0.092 0.000 2.294 14 V HA 0.144 4.263 4.120 -0.001 0.000 0.272 14 V C 0.280 176.650 176.094 0.460 0.000 1.027 14 V CA -0.859 61.587 62.300 0.243 0.000 0.823 14 V CB 0.344 32.249 31.823 0.137 0.000 1.030 14 V HN 0.671 nan 8.190 nan 0.000 0.457 15 H N 2.967 122.149 119.070 0.187 0.000 2.852 15 H HA 0.323 4.879 4.556 -0.000 0.000 0.362 15 H C 0.895 176.062 175.328 -0.270 0.000 1.122 15 H CA 0.056 55.917 56.048 -0.311 0.000 1.419 15 H CB 1.352 30.571 29.762 -0.905 0.000 1.401 15 H HN 0.495 nan 8.280 nan 0.000 0.609 16 G N 2.439 111.019 108.800 -0.367 0.000 2.808 16 G HA2 0.114 4.073 3.960 -0.001 0.000 0.210 16 G HA3 0.114 4.073 3.960 -0.001 0.000 0.210 16 G C 0.494 175.271 174.900 -0.205 0.000 1.177 16 G CA -0.402 44.577 45.100 -0.203 0.000 0.853 16 G HN 0.505 nan 8.290 nan 0.000 0.625 17 L N 2.032 123.298 121.223 0.072 0.000 2.369 17 L HA 0.570 4.910 4.340 -0.001 0.000 0.279 17 L C 0.103 177.020 176.870 0.077 0.000 1.108 17 L CA -0.394 54.609 54.840 0.272 0.000 0.852 17 L CB 1.106 43.438 42.059 0.454 0.000 1.169 17 L HN 0.254 nan 8.230 nan 0.000 0.452 18 A N 2.878 125.796 122.820 0.164 0.000 2.455 18 A HA 0.792 5.112 4.320 -0.001 0.000 0.300 18 A C -0.079 177.723 177.584 0.364 0.000 1.040 18 A CA -0.244 51.861 52.037 0.115 0.000 0.697 18 A CB 1.448 20.383 19.000 -0.108 0.000 1.265 18 A HN 0.668 nan 8.150 nan 0.000 0.407 19 G N -0.402 108.564 108.800 0.276 0.000 2.535 19 G HA2 0.458 4.418 3.960 -0.001 0.000 0.303 19 G HA3 0.458 4.418 3.960 -0.001 0.000 0.303 19 G C 0.799 175.789 174.900 0.150 0.000 1.237 19 G CA 0.394 45.670 45.100 0.294 0.000 0.986 19 G HN 1.181 nan 8.290 nan 0.000 0.494 20 T N -2.334 112.282 114.554 0.103 0.000 3.129 20 T HA 0.042 4.392 4.350 -0.001 0.000 0.251 20 T C 0.568 175.306 174.700 0.063 0.000 1.117 20 T CA 0.332 62.458 62.100 0.043 0.000 1.034 20 T CB 0.090 68.962 68.868 0.006 0.000 0.968 20 T HN 0.380 nan 8.240 nan 0.000 0.526 21 D N 1.579 122.042 120.400 0.105 0.000 2.383 21 D HA 0.195 4.834 4.640 -0.001 0.000 0.245 21 D C 1.144 177.538 176.300 0.156 0.000 1.263 21 D CA -0.200 53.888 54.000 0.147 0.000 0.936 21 D CB 0.855 41.745 40.800 0.150 0.000 1.053 21 D HN -0.019 nan 8.370 nan 0.000 0.507 22 K N 2.279 122.773 120.400 0.157 0.000 2.286 22 K HA -0.116 4.204 4.320 -0.001 0.000 0.203 22 K C 0.651 177.219 176.600 -0.054 0.000 1.045 22 K CA 1.064 57.373 56.287 0.036 0.000 0.935 22 K CB -0.106 32.383 32.500 -0.018 0.000 0.737 22 K HN 0.408 nan 8.250 nan 0.000 0.460 23 F N -0.171 119.795 119.950 0.026 0.000 2.639 23 F HA 0.359 4.885 4.527 -0.001 0.000 0.300 23 F C 0.458 176.271 175.800 0.022 0.000 1.109 23 F CA -0.632 57.382 58.000 0.023 0.000 1.335 23 F CB -0.290 38.722 39.000 0.020 0.000 1.014 23 F HN -0.149 nan 8.300 nan 0.000 0.537 24 A N 0.705 123.617 122.820 0.154 0.000 2.401 24 A HA 0.262 4.581 4.320 -0.001 0.000 0.259 24 A C 0.340 177.960 177.584 0.059 0.000 1.103 24 A CA -0.413 51.686 52.037 0.104 0.000 0.789 24 A CB 0.116 19.171 19.000 0.092 0.000 1.035 24 A HN 0.220 nan 8.150 nan 0.000 0.491 25 N N 1.598 120.329 118.700 0.051 0.000 2.514 25 N HA 0.212 4.952 4.740 -0.001 0.000 0.277 25 N C -0.241 175.282 175.510 0.022 0.000 1.126 25 N CA -0.037 53.030 53.050 0.027 0.000 0.978 25 N CB 1.542 40.049 38.487 0.032 0.000 1.106 25 N HN 0.267 nan 8.380 nan 0.000 0.461 26 V N 3.942 123.850 119.914 -0.010 0.000 3.252 26 V HA 0.068 4.188 4.120 -0.001 0.000 0.320 26 V C 1.406 177.518 176.094 0.031 0.000 1.459 26 V CA -0.008 62.282 62.300 -0.017 0.000 1.095 26 V CB 0.281 31.993 31.823 -0.186 0.000 0.997 26 V HN 0.562 nan 8.190 nan 0.000 0.469 27 V N 0.369 120.306 119.914 0.038 0.000 2.427 27 V HA -0.121 3.999 4.120 -0.001 0.000 0.248 27 V C 1.781 177.953 176.094 0.129 0.000 1.051 27 V CA 2.538 64.878 62.300 0.067 0.000 1.048 27 V CB -0.029 31.807 31.823 0.020 0.000 0.666 27 V HN 0.633 nan 8.190 nan 0.000 0.456 28 D N -1.391 119.079 120.400 0.116 0.000 2.363 28 D HA -0.064 4.575 4.640 -0.001 0.000 0.226 28 D C 1.481 177.904 176.300 0.205 0.000 1.020 28 D CA 0.477 54.564 54.000 0.146 0.000 0.892 28 D CB -0.149 40.741 40.800 0.150 0.000 0.900 28 D HN 0.683 nan 8.370 nan 0.000 0.531 29 Y N -0.132 120.200 120.300 0.054 0.000 2.165 29 Y HA -0.195 4.355 4.550 -0.001 0.000 0.286 29 Y C 0.307 176.088 175.900 -0.199 0.000 1.155 29 Y CA 1.236 59.285 58.100 -0.085 0.000 1.164 29 Y CB 0.003 38.419 38.460 -0.072 0.000 0.978 29 Y HN -0.086 nan 8.280 nan 0.000 0.513 30 W N 0.403 121.791 121.300 0.146 0.000 1.978 30 W HA 0.195 4.854 4.660 -0.001 0.000 0.373 30 W C -0.853 175.679 176.519 0.022 0.000 0.813 30 W CA -1.021 56.352 57.345 0.045 0.000 1.571 30 W CB -0.953 28.554 29.460 0.077 0.000 1.746 30 W HN -0.075 nan 8.180 nan 0.000 0.302 31 Y N 2.200 122.489 120.300 -0.017 0.000 2.770 31 Y HA 0.218 4.768 4.550 -0.000 0.000 0.342 31 Y C 1.526 177.428 175.900 0.003 0.000 1.221 31 Y CA 1.673 59.754 58.100 -0.032 0.000 1.560 31 Y CB 0.227 38.617 38.460 -0.117 0.000 1.213 31 Y HN 0.698 nan 8.280 nan 0.000 0.525 32 G N 4.635 113.262 108.800 -0.289 0.000 2.184 32 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.264 32 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.264 32 G C 0.906 175.789 174.900 -0.028 0.000 0.975 32 G CA 0.674 45.658 45.100 -0.193 0.000 0.642 32 G HN 0.708 nan 8.290 nan 0.000 0.536 33 I N -0.057 120.544 120.570 0.052 0.000 2.400 33 I HA -0.021 4.149 4.170 -0.001 0.000 0.248 33 I C 2.630 178.773 176.117 0.044 0.000 1.109 33 I CA 1.609 62.965 61.300 0.093 0.000 1.425 33 I CB -0.231 37.898 38.000 0.214 0.000 1.094 33 I HN 0.367 nan 8.210 nan 0.000 0.425 34 Q N 1.027 120.837 119.800 0.016 0.000 2.096 34 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 34 Q C 2.274 178.257 176.000 -0.029 0.000 0.982 34 Q CA 2.474 58.258 55.803 -0.032 0.000 0.850 34 Q CB 0.024 28.730 28.738 -0.053 0.000 0.901 34 Q HN 0.593 nan 8.270 nan 0.000 0.422 35 S N 0.285 115.968 115.700 -0.029 0.000 2.356 35 S HA -0.212 4.258 4.470 -0.001 0.000 0.223 35 S C 1.553 176.158 174.600 0.009 0.000 1.032 35 S CA 1.447 59.630 58.200 -0.029 0.000 1.005 35 S CB -0.658 62.514 63.200 -0.047 0.000 0.867 35 S HN 0.568 nan 8.310 nan 0.000 0.449 36 D N 1.424 121.849 120.400 0.040 0.000 2.123 36 D HA -0.073 4.566 4.640 -0.001 0.000 0.196 36 D C 1.886 178.312 176.300 0.210 0.000 0.992 36 D CA 1.165 55.237 54.000 0.121 0.000 0.833 36 D CB -0.307 40.559 40.800 0.110 0.000 0.954 36 D HN 0.399 nan 8.370 nan 0.000 0.455 37 L N -0.160 121.138 121.223 0.124 0.000 2.056 37 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 37 L C 2.673 179.607 176.870 0.106 0.000 1.078 37 L CA 1.019 55.934 54.840 0.126 0.000 0.749 37 L CB -0.425 41.665 42.059 0.052 0.000 0.901 37 L HN 0.182 nan 8.230 nan 0.000 0.433 38 Q N -0.618 119.204 119.800 0.036 0.000 2.084 38 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 38 Q C 2.348 178.344 176.000 -0.007 0.000 0.978 38 Q CA 1.752 57.552 55.803 -0.005 0.000 0.844 38 Q CB -0.080 28.631 28.738 -0.045 0.000 0.898 38 Q HN 0.428 nan 8.270 nan 0.000 0.426 39 S N 0.090 115.777 115.700 -0.021 0.000 2.419 39 S HA -0.144 4.326 4.470 -0.001 0.000 0.235 39 S C 1.011 175.451 174.600 -0.266 0.000 1.019 39 S CA 1.168 59.285 58.200 -0.139 0.000 0.982 39 S CB -0.181 62.916 63.200 -0.172 0.000 0.789 39 S HN 0.460 nan 8.310 nan 0.000 0.490 40 H N -0.308 118.787 119.070 0.043 0.000 2.529 40 H HA 0.372 4.928 4.556 -0.000 0.000 0.277 40 H C 1.483 176.856 175.328 0.075 0.000 1.004 40 H CA 0.368 56.470 56.048 0.091 0.000 1.167 40 H CB 0.214 30.083 29.762 0.178 0.000 1.445 40 H HN 0.425 nan 8.280 nan 0.000 0.554 41 G N -0.223 108.631 108.800 0.089 0.000 2.176 41 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.232 41 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.232 41 G C 0.452 175.375 174.900 0.038 0.000 0.986 41 G CA -0.072 45.057 45.100 0.049 0.000 0.643 41 G HN 0.621 nan 8.290 nan 0.000 0.522 42 A N 0.054 122.904 122.820 0.049 0.000 2.388 42 A HA 0.665 4.985 4.320 -0.001 0.000 0.257 42 A C 0.473 178.058 177.584 0.001 0.000 1.095 42 A CA 0.495 52.548 52.037 0.027 0.000 0.791 42 A CB 0.548 19.567 19.000 0.033 0.000 1.029 42 A HN 0.499 nan 8.150 nan 0.000 0.489 43 K N 2.464 122.872 120.400 0.014 0.000 2.299 43 K HA 0.504 4.824 4.320 -0.001 0.000 0.268 43 K C -1.412 175.180 176.600 -0.014 0.000 1.075 43 K CA -0.219 56.064 56.287 -0.006 0.000 0.936 43 K CB 0.564 33.118 32.500 0.089 0.000 1.228 43 K HN 0.444 nan 8.250 nan 0.000 0.454 44 V N 5.322 125.123 119.914 -0.189 0.000 2.459 44 V HA 0.399 4.519 4.120 -0.001 0.000 0.295 44 V C -1.108 174.769 176.094 -0.362 0.000 1.029 44 V CA -0.774 61.437 62.300 -0.149 0.000 0.874 44 V CB 1.102 32.854 31.823 -0.119 0.000 0.985 44 V HN 0.583 nan 8.190 nan 0.000 0.438 45 Y N 2.898 123.205 120.300 0.010 0.000 2.391 45 Y HA 0.656 5.206 4.550 -0.000 0.000 0.341 45 Y C -0.022 175.937 175.900 0.099 0.000 0.965 45 Y CA -1.005 57.154 58.100 0.098 0.000 1.067 45 Y CB 2.318 40.848 38.460 0.117 0.000 1.199 45 Y HN 0.523 nan 8.280 nan 0.000 0.450 46 V N 0.521 120.535 119.914 0.165 0.000 2.459 46 V HA 0.972 5.092 4.120 -0.001 0.000 0.295 46 V C -0.167 175.801 176.094 -0.210 0.000 1.029 46 V CA -0.909 61.378 62.300 -0.023 0.000 0.874 46 V CB 1.031 32.820 31.823 -0.056 0.000 0.985 46 V HN 0.894 nan 8.190 nan 0.000 0.438 47 A N 4.041 126.667 122.820 -0.323 0.000 2.327 47 A HA 0.676 4.996 4.320 -0.001 0.000 0.283 47 A C 0.027 177.316 177.584 -0.492 0.000 1.127 47 A CA -0.421 51.211 52.037 -0.675 0.000 0.810 47 A CB 0.503 19.287 19.000 -0.362 0.000 1.066 47 A HN 1.037 nan 8.150 nan 0.000 0.492 48 N N 1.659 120.069 118.700 -0.482 0.000 2.407 48 N HA 0.513 5.253 4.740 -0.001 0.000 0.277 48 N C -0.771 174.686 175.510 -0.088 0.000 0.995 48 N CA -0.456 52.393 53.050 -0.335 0.000 0.903 48 N CB 1.010 39.351 38.487 -0.243 0.000 1.218 48 N HN 0.489 nan 8.380 nan 0.000 0.487 49 L N 1.358 122.705 121.223 0.207 0.000 3.358 49 L HA 0.320 4.660 4.340 -0.001 0.000 0.301 49 L C 0.125 177.194 176.870 0.332 0.000 1.276 49 L CA -0.271 54.714 54.840 0.242 0.000 1.028 49 L CB 0.405 42.559 42.059 0.158 0.000 1.421 49 L HN 0.299 nan 8.230 nan 0.000 0.604 50 S N 0.599 116.463 115.700 0.273 0.000 2.562 50 S HA 0.382 4.852 4.470 -0.001 0.000 0.281 50 S C 1.272 175.923 174.600 0.085 0.000 1.333 50 S CA 0.727 59.033 58.200 0.178 0.000 1.052 50 S CB 1.121 64.407 63.200 0.144 0.000 0.884 50 S HN 0.656 nan 8.310 nan 0.000 0.506 51 G N 1.194 109.967 108.800 -0.045 0.000 2.176 51 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.253 51 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.253 51 G C -0.226 174.246 174.900 -0.712 0.000 0.979 51 G CA -0.287 44.628 45.100 -0.308 0.000 0.641 51 G HN 0.521 nan 8.290 nan 0.000 0.530 52 F N -0.258 119.681 119.950 -0.018 0.000 2.532 52 F HA 0.673 5.200 4.527 -0.001 0.000 0.321 52 F C 1.008 176.775 175.800 -0.056 0.000 1.089 52 F CA -0.433 57.542 58.000 -0.041 0.000 0.926 52 F CB 2.008 40.973 39.000 -0.058 0.000 1.168 52 F HN 0.020 nan 8.300 nan 0.000 0.459 53 Q N 0.869 120.709 119.800 0.068 0.000 2.389 53 Q HA 0.139 4.479 4.340 -0.001 0.000 0.201 53 Q C 0.246 176.231 176.000 -0.025 0.000 0.956 53 Q CA 0.373 56.176 55.803 0.001 0.000 0.871 53 Q CB 0.528 29.250 28.738 -0.027 0.000 0.990 53 Q HN 0.764 nan 8.270 nan 0.000 0.554 54 S N -0.008 115.680 115.700 -0.020 0.000 2.713 54 S HA 0.245 4.714 4.470 -0.001 0.000 0.283 54 S C 0.024 174.561 174.600 -0.106 0.000 1.161 54 S CA -0.693 57.467 58.200 -0.066 0.000 0.999 54 S CB 1.101 64.283 63.200 -0.031 0.000 1.039 54 S HN 0.197 nan 8.310 nan 0.000 0.548 55 D N 0.742 121.035 120.400 -0.179 0.000 2.259 55 D HA -0.038 4.602 4.640 -0.001 0.000 0.216 55 D C 0.858 176.954 176.300 -0.340 0.000 0.961 55 D CA 1.005 54.838 54.000 -0.277 0.000 0.878 55 D CB -0.299 40.301 40.800 -0.334 0.000 1.009 55 D HN 0.800 nan 8.370 nan 0.000 0.490 56 D N 1.008 121.380 120.400 -0.046 0.000 2.325 56 D HA 0.061 4.701 4.640 -0.001 0.000 0.225 56 D C 1.073 177.464 176.300 0.153 0.000 1.096 56 D CA -0.237 53.858 54.000 0.158 0.000 0.844 56 D CB -0.429 40.709 40.800 0.563 0.000 0.925 56 D HN -0.058 nan 8.370 nan 0.000 0.513 57 G N 1.777 110.601 108.800 0.039 0.000 2.699 57 G HA2 0.189 4.149 3.960 -0.001 0.000 0.246 57 G HA3 0.189 4.149 3.960 -0.001 0.000 0.246 57 G C -0.917 174.020 174.900 0.062 0.000 1.219 57 G CA -0.710 44.429 45.100 0.066 0.000 0.866 57 G HN 0.014 nan 8.290 nan 0.000 0.572 58 P HA -0.091 nan 4.420 nan 0.000 0.219 58 P C 0.484 177.811 177.300 0.045 0.000 1.150 58 P CA 1.014 64.158 63.100 0.073 0.000 0.814 58 P CB 0.368 32.112 31.700 0.073 0.000 0.787 59 N N 0.068 118.805 118.700 0.062 0.000 2.886 59 N HA 0.389 5.128 4.740 -0.001 0.000 0.285 59 N C -0.340 175.267 175.510 0.161 0.000 1.706 59 N CA -0.372 52.736 53.050 0.097 0.000 0.904 59 N CB 0.287 38.865 38.487 0.151 0.000 1.224 59 N HN -0.025 nan 8.380 nan 0.000 0.488 60 G N -0.045 108.751 108.800 -0.007 0.000 3.013 60 G HA2 0.277 4.237 3.960 -0.001 0.000 0.278 60 G HA3 0.277 4.237 3.960 -0.001 0.000 0.278 60 G C 0.555 175.295 174.900 -0.266 0.000 1.353 60 G CA -0.584 44.506 45.100 -0.017 0.000 1.043 60 G HN 0.322 nan 8.290 nan 0.000 0.523 61 R N -0.690 119.695 120.500 -0.191 0.000 2.091 61 R HA -0.086 4.254 4.340 -0.001 0.000 0.238 61 R C 2.696 178.781 176.300 -0.358 0.000 1.136 61 R CA 1.757 57.700 56.100 -0.262 0.000 0.959 61 R CB -0.481 29.734 30.300 -0.142 0.000 0.856 61 R HN 0.568 nan 8.270 nan 0.000 0.437 62 G N 1.013 109.487 108.800 -0.543 0.000 2.440 62 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 62 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 62 G C 1.226 175.885 174.900 -0.401 0.000 1.154 62 G CA 0.581 45.247 45.100 -0.722 0.000 0.767 62 G HN 0.214 nan 8.290 nan 0.000 0.552 63 E N 0.224 120.166 120.200 -0.431 0.000 2.150 63 E HA -0.082 4.268 4.350 -0.001 0.000 0.193 63 E C 2.808 179.298 176.600 -0.182 0.000 0.985 63 E CA 0.637 56.942 56.400 -0.159 0.000 0.814 63 E CB -0.154 29.465 29.700 -0.136 0.000 0.752 63 E HN 0.383 nan 8.360 nan 0.000 0.466 64 Q N 0.412 120.008 119.800 -0.340 0.000 2.020 64 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 64 Q C 2.381 178.293 176.000 -0.146 0.000 0.982 64 Q CA 0.733 56.322 55.803 -0.357 0.000 0.838 64 Q CB -0.736 27.628 28.738 -0.624 0.000 0.899 64 Q HN 0.228 nan 8.270 nan 0.000 0.423 65 L N 0.629 121.783 121.223 -0.115 0.000 2.046 65 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 65 L C 2.170 179.075 176.870 0.059 0.000 1.077 65 L CA 1.372 56.217 54.840 0.008 0.000 0.747 65 L CB -0.762 41.299 42.059 0.003 0.000 0.896 65 L HN 0.198 nan 8.230 nan 0.000 0.432 66 L N -0.930 120.317 121.223 0.041 0.000 2.079 66 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 66 L C 2.509 179.393 176.870 0.023 0.000 1.081 66 L CA 1.504 56.377 54.840 0.055 0.000 0.752 66 L CB -0.515 41.597 42.059 0.090 0.000 0.896 66 L HN 0.453 nan 8.230 nan 0.000 0.433 67 A N -0.995 121.832 122.820 0.011 0.000 1.877 67 A HA -0.314 4.006 4.320 -0.001 0.000 0.216 67 A C 2.093 179.692 177.584 0.025 0.000 1.186 67 A CA 1.715 53.755 52.037 0.006 0.000 0.620 67 A CB -1.004 17.988 19.000 -0.013 0.000 0.822 67 A HN 0.537 nan 8.150 nan 0.000 0.443 68 Y N 0.543 120.799 120.300 -0.074 0.000 2.181 68 Y HA -0.155 4.395 4.550 -0.001 0.000 0.288 68 Y C 2.416 178.263 175.900 -0.088 0.000 1.146 68 Y CA 1.641 59.696 58.100 -0.074 0.000 1.164 68 Y CB -0.393 38.029 38.460 -0.063 0.000 0.982 68 Y HN 0.062 nan 8.280 nan 0.000 0.515 69 V N 0.573 120.441 119.914 -0.077 0.000 2.332 69 V HA -0.336 3.784 4.120 -0.001 0.000 0.248 69 V C 2.266 178.241 176.094 -0.199 0.000 1.055 69 V CA 2.331 64.536 62.300 -0.158 0.000 1.038 69 V CB -0.527 31.267 31.823 -0.049 0.000 0.651 69 V HN 0.346 nan 8.190 nan 0.000 0.450 70 K N -0.526 119.795 120.400 -0.132 0.000 2.097 70 K HA -0.193 4.127 4.320 -0.001 0.000 0.206 70 K C 2.271 178.772 176.600 -0.166 0.000 1.049 70 K CA 1.430 57.645 56.287 -0.120 0.000 0.933 70 K CB -0.188 32.271 32.500 -0.067 0.000 0.717 70 K HN 0.571 nan 8.250 nan 0.000 0.442 71 Q N 0.337 120.012 119.800 -0.209 0.000 2.050 71 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 71 Q C 2.246 178.035 176.000 -0.352 0.000 0.980 71 Q CA 1.360 57.021 55.803 -0.236 0.000 0.840 71 Q CB -0.183 28.423 28.738 -0.220 0.000 0.898 71 Q HN 0.096 nan 8.270 nan 0.000 0.424 72 V N 1.601 121.169 119.914 -0.576 0.000 2.287 72 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 72 V C 2.314 178.125 176.094 -0.471 0.000 1.053 72 V CA 1.667 63.509 62.300 -0.764 0.000 1.027 72 V CB -0.619 30.623 31.823 -0.970 0.000 0.646 72 V HN 0.341 nan 8.190 nan 0.000 0.447 73 L N -0.056 120.976 121.223 -0.319 0.000 2.042 73 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 73 L C 2.735 179.521 176.870 -0.141 0.000 1.076 73 L CA 1.759 56.486 54.840 -0.187 0.000 0.749 73 L CB -0.861 41.117 42.059 -0.136 0.000 0.893 73 L HN 0.392 nan 8.230 nan 0.000 0.432 74 A N -0.050 122.685 122.820 -0.142 0.000 1.902 74 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 74 A C 2.516 180.048 177.584 -0.086 0.000 1.181 74 A CA 1.730 53.710 52.037 -0.095 0.000 0.623 74 A CB -0.702 18.246 19.000 -0.086 0.000 0.818 74 A HN 0.414 nan 8.150 nan 0.000 0.443 75 A N -0.585 122.160 122.820 -0.124 0.000 1.972 75 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 75 A C 2.247 179.801 177.584 -0.050 0.000 1.169 75 A CA 2.341 54.327 52.037 -0.085 0.000 0.635 75 A CB -0.912 18.016 19.000 -0.120 0.000 0.810 75 A HN 0.782 nan 8.150 nan 0.000 0.446 76 T N -5.265 109.241 114.554 -0.079 0.000 3.001 76 T HA 0.413 4.763 4.350 -0.001 0.000 0.251 76 T C 1.364 176.060 174.700 -0.006 0.000 1.040 76 T CA 1.040 63.127 62.100 -0.021 0.000 0.985 76 T CB 0.155 69.007 68.868 -0.027 0.000 1.011 76 T HN 1.635 nan 8.240 nan 0.000 0.509 77 G N 1.553 110.340 108.800 -0.021 0.000 2.179 77 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.257 77 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.257 77 G C 0.250 175.159 174.900 0.014 0.000 1.010 77 G CA 0.060 45.157 45.100 -0.005 0.000 0.736 77 G HN 1.175 nan 8.290 nan 0.000 0.513 78 A N -0.952 121.876 122.820 0.012 0.000 2.279 78 A HA 0.862 5.182 4.320 -0.001 0.000 0.303 78 A C 1.407 179.011 177.584 0.033 0.000 1.108 78 A CA 0.891 52.968 52.037 0.067 0.000 0.830 78 A CB 0.803 19.857 19.000 0.091 0.000 1.106 78 A HN 1.221 nan 8.150 nan 0.000 0.493 79 T N -1.764 112.829 114.554 0.064 0.000 3.015 79 T HA 0.298 4.647 4.350 -0.001 0.000 0.250 79 T C 0.524 175.136 174.700 -0.145 0.000 1.057 79 T CA 0.442 62.529 62.100 -0.022 0.000 1.066 79 T CB -0.101 68.781 68.868 0.023 0.000 0.959 79 T HN 0.590 nan 8.240 nan 0.000 0.488 80 K N 1.006 121.226 120.400 -0.300 0.000 2.482 80 K HA 0.697 5.016 4.320 -0.001 0.000 0.257 80 K C -1.274 175.133 176.600 -0.322 0.000 0.969 80 K CA -1.051 54.948 56.287 -0.480 0.000 0.842 80 K CB 3.203 35.105 32.500 -0.997 0.000 1.359 80 K HN 0.112 nan 8.250 nan 0.000 0.441 81 V N -1.746 118.050 119.914 -0.197 0.000 3.126 81 V HA 0.585 4.705 4.120 -0.001 0.000 0.314 81 V C -0.993 175.096 176.094 -0.008 0.000 1.138 81 V CA -0.985 61.285 62.300 -0.050 0.000 1.034 81 V CB 2.040 33.833 31.823 -0.049 0.000 1.075 81 V HN 0.661 nan 8.190 nan 0.000 0.442 82 N N 2.141 120.881 118.700 0.068 0.000 2.446 82 N HA 0.566 5.306 4.740 -0.001 0.000 0.265 82 N C -1.110 174.445 175.510 0.074 0.000 0.975 82 N CA -0.196 52.911 53.050 0.095 0.000 0.928 82 N CB 1.856 40.423 38.487 0.134 0.000 1.160 82 N HN 0.667 nan 8.380 nan 0.000 0.495 83 L N 3.215 124.480 121.223 0.069 0.000 2.289 83 L HA 0.575 4.915 4.340 -0.001 0.000 0.285 83 L C 0.148 177.061 176.870 0.071 0.000 1.049 83 L CA -0.446 54.428 54.840 0.057 0.000 0.804 83 L CB 1.166 43.252 42.059 0.045 0.000 1.195 83 L HN 0.291 nan 8.230 nan 0.000 0.428 84 I N 2.318 122.902 120.570 0.024 0.000 2.447 84 I HA 0.527 4.696 4.170 -0.001 0.000 0.287 84 I C 0.135 176.291 176.117 0.065 0.000 1.023 84 I CA -0.345 60.964 61.300 0.014 0.000 1.083 84 I CB 2.024 39.979 38.000 -0.075 0.000 1.245 84 I HN 0.651 nan 8.210 nan 0.000 0.434 85 G N 4.244 113.130 108.800 0.143 0.000 2.519 85 G HA2 0.444 4.404 3.960 -0.001 0.000 0.307 85 G HA3 0.444 4.404 3.960 -0.001 0.000 0.307 85 G C -1.772 173.314 174.900 0.310 0.000 1.266 85 G CA -0.322 44.925 45.100 0.245 0.000 0.970 85 G HN 0.661 nan 8.290 nan 0.000 0.481 86 H N 1.239 120.456 119.070 0.245 0.000 2.538 86 H HA 0.577 5.133 4.556 -0.000 0.000 0.353 86 H C 0.617 175.944 175.328 -0.001 0.000 1.109 86 H CA 0.382 56.452 56.048 0.037 0.000 1.192 86 H CB 1.953 31.613 29.762 -0.169 0.000 1.555 86 H HN 0.747 nan 8.280 nan 0.000 0.518 87 S N 2.341 117.740 115.700 -0.503 0.000 4.059 87 S HA -0.361 4.109 4.470 -0.001 0.000 0.624 87 S C 1.678 176.156 174.600 -0.202 0.000 2.019 87 S CA 1.666 59.682 58.200 -0.306 0.000 4.197 87 S CB -1.257 61.810 63.200 -0.222 0.000 0.215 87 S HN 0.917 nan 8.310 nan 0.000 0.609 88 Q N 0.943 120.652 119.800 -0.152 0.000 2.234 88 Q HA -0.070 4.270 4.340 -0.001 0.000 0.206 88 Q C 2.094 177.990 176.000 -0.172 0.000 0.980 88 Q CA 1.763 57.456 55.803 -0.183 0.000 0.869 88 Q CB -1.006 27.637 28.738 -0.158 0.000 0.912 88 Q HN 0.776 nan 8.270 nan 0.000 0.436 89 G N -0.236 108.498 108.800 -0.110 0.000 2.475 89 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 89 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 89 G C 1.182 176.056 174.900 -0.043 0.000 1.125 89 G CA 0.776 45.857 45.100 -0.032 0.000 0.755 89 G HN 0.523 nan 8.290 nan 0.000 0.565 90 G N 0.663 109.396 108.800 -0.113 0.000 2.394 90 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.215 90 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.215 90 G C 1.782 176.573 174.900 -0.182 0.000 1.165 90 G CA 0.574 45.578 45.100 -0.160 0.000 0.784 90 G HN 0.423 nan 8.290 nan 0.000 0.535 91 L N 0.575 121.658 121.223 -0.234 0.000 2.017 91 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 91 L C 3.173 179.971 176.870 -0.121 0.000 1.073 91 L CA 1.740 56.454 54.840 -0.209 0.000 0.745 91 L CB -0.689 41.114 42.059 -0.427 0.000 0.894 91 L HN 0.373 nan 8.230 nan 0.000 0.432 92 T N -2.083 112.388 114.554 -0.138 0.000 2.951 92 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 92 T C 2.012 176.730 174.700 0.030 0.000 1.073 92 T CA 1.544 63.605 62.100 -0.065 0.000 1.134 92 T CB -0.072 68.724 68.868 -0.120 0.000 0.884 92 T HN 0.253 nan 8.240 nan 0.000 0.479 93 S N 0.776 116.482 115.700 0.011 0.000 2.399 93 S HA 0.007 4.477 4.470 -0.001 0.000 0.231 93 S C 2.153 176.781 174.600 0.046 0.000 1.022 93 S CA 0.839 59.058 58.200 0.033 0.000 0.983 93 S CB -0.280 62.931 63.200 0.018 0.000 0.803 93 S HN 0.550 nan 8.310 nan 0.000 0.480 94 R N -0.338 120.188 120.500 0.044 0.000 2.073 94 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 94 R C 2.196 178.546 176.300 0.083 0.000 1.134 94 R CA 1.559 57.708 56.100 0.081 0.000 0.952 94 R CB -0.505 29.870 30.300 0.125 0.000 0.850 94 R HN 0.480 nan 8.270 nan 0.000 0.433 95 Y N 1.307 121.572 120.300 -0.059 0.000 2.053 95 Y HA -0.320 4.229 4.550 -0.001 0.000 0.277 95 Y C 2.156 178.045 175.900 -0.018 0.000 1.159 95 Y CA 1.809 59.799 58.100 -0.184 0.000 1.125 95 Y CB -0.520 37.805 38.460 -0.224 0.000 0.969 95 Y HN -0.220 nan 8.280 nan 0.000 0.492 96 V N 0.435 120.467 119.914 0.196 0.000 2.332 96 V HA -0.364 3.756 4.120 -0.001 0.000 0.248 96 V C 2.625 178.727 176.094 0.013 0.000 1.055 96 V CA 1.934 64.305 62.300 0.118 0.000 1.038 96 V CB -1.580 30.310 31.823 0.113 0.000 0.651 96 V HN 0.615 nan 8.190 nan 0.000 0.450 97 A N -0.421 122.401 122.820 0.004 0.000 1.969 97 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 97 A C 2.387 180.022 177.584 0.085 0.000 1.169 97 A CA 1.771 53.796 52.037 -0.019 0.000 0.635 97 A CB -0.564 18.377 19.000 -0.099 0.000 0.810 97 A HN 0.551 nan 8.150 nan 0.000 0.445 98 A N -0.629 122.221 122.820 0.051 0.000 1.855 98 A HA 0.000 4.320 4.320 -0.001 0.000 0.215 98 A C 2.166 179.747 177.584 -0.005 0.000 1.191 98 A CA 1.766 53.843 52.037 0.066 0.000 0.613 98 A CB -0.936 18.163 19.000 0.166 0.000 0.829 98 A HN 0.379 nan 8.150 nan 0.000 0.442 99 V N -1.259 118.589 119.914 -0.110 0.000 2.667 99 V HA 0.138 4.257 4.120 -0.001 0.000 0.252 99 V C 1.416 177.486 176.094 -0.040 0.000 1.065 99 V CA 1.549 63.770 62.300 -0.133 0.000 1.083 99 V CB -0.188 31.417 31.823 -0.365 0.000 0.692 99 V HN 0.664 nan 8.190 nan 0.000 0.468 100 A N -0.941 121.876 122.820 -0.004 0.000 3.453 100 A HA 0.555 4.874 4.320 -0.001 0.000 0.262 100 A C -1.691 175.924 177.584 0.051 0.000 1.026 100 A CA -0.618 51.430 52.037 0.018 0.000 0.938 100 A CB 0.335 19.344 19.000 0.015 0.000 1.246 100 A HN 0.295 nan 8.150 nan 0.000 0.546 101 P HA -0.231 nan 4.420 nan 0.000 0.216 101 P C 1.297 178.718 177.300 0.201 0.000 1.150 101 P CA 1.441 64.668 63.100 0.213 0.000 0.843 101 P CB 0.182 31.938 31.700 0.094 0.000 0.787 102 Q N -1.131 118.712 119.800 0.071 0.000 2.472 102 Q HA 0.043 4.383 4.340 -0.001 0.000 0.208 102 Q C 1.596 177.590 176.000 -0.011 0.000 0.958 102 Q CA 0.569 56.389 55.803 0.027 0.000 0.932 102 Q CB -0.319 28.418 28.738 -0.002 0.000 1.007 102 Q HN 0.360 nan 8.270 nan 0.000 0.508 103 L N -0.270 120.946 121.223 -0.010 0.000 2.567 103 L HA 0.158 4.497 4.340 -0.001 0.000 0.225 103 L C 0.194 177.005 176.870 -0.099 0.000 1.119 103 L CA -0.034 54.767 54.840 -0.065 0.000 0.871 103 L CB 0.602 42.632 42.059 -0.048 0.000 1.036 103 L HN -0.067 nan 8.230 nan 0.000 0.459 104 V N -0.242 119.635 119.914 -0.063 0.000 2.495 104 V HA 0.465 4.585 4.120 -0.001 0.000 0.298 104 V C 0.740 176.781 176.094 -0.089 0.000 1.031 104 V CA -0.039 62.178 62.300 -0.137 0.000 0.871 104 V CB 1.676 33.333 31.823 -0.276 0.000 0.988 104 V HN 0.123 nan 8.190 nan 0.000 0.432 105 A N 3.644 126.406 122.820 -0.096 0.000 1.993 105 A HA 0.509 4.828 4.320 -0.001 0.000 0.207 105 A C 0.857 178.506 177.584 0.108 0.000 1.224 105 A CA 0.835 52.878 52.037 0.010 0.000 0.749 105 A CB 0.228 19.202 19.000 -0.043 0.000 0.884 105 A HN 1.034 nan 8.150 nan 0.000 0.467 106 S N -2.041 113.705 115.700 0.076 0.000 2.596 106 S HA 0.647 5.117 4.470 -0.001 0.000 0.270 106 S C -1.379 173.296 174.600 0.125 0.000 1.155 106 S CA -0.570 57.725 58.200 0.158 0.000 0.827 106 S CB 1.645 65.031 63.200 0.309 0.000 1.130 106 S HN 0.476 nan 8.310 nan 0.000 0.467 107 V N 1.562 121.609 119.914 0.221 0.000 2.482 107 V HA 0.619 4.738 4.120 -0.001 0.000 0.295 107 V C -0.650 175.676 176.094 0.387 0.000 1.026 107 V CA -0.329 62.116 62.300 0.242 0.000 0.856 107 V CB 1.591 33.567 31.823 0.256 0.000 1.001 107 V HN 1.049 nan 8.190 nan 0.000 0.424 108 T N 2.933 117.657 114.554 0.282 0.000 2.807 108 T HA 0.479 4.828 4.350 -0.001 0.000 0.279 108 T C -0.044 174.680 174.700 0.041 0.000 0.993 108 T CA -0.342 61.891 62.100 0.221 0.000 0.970 108 T CB 1.654 70.586 68.868 0.106 0.000 0.950 108 T HN 0.589 nan 8.240 nan 0.000 0.441 109 T N 3.530 118.092 114.554 0.013 0.000 2.794 109 T HA 0.589 4.939 4.350 -0.001 0.000 0.280 109 T C -0.208 174.321 174.700 -0.285 0.000 0.987 109 T CA -0.444 61.613 62.100 -0.071 0.000 0.993 109 T CB 0.229 69.153 68.868 0.095 0.000 0.939 109 T HN 0.421 nan 8.240 nan 0.000 0.449 110 I N 2.720 123.132 120.570 -0.263 0.000 2.437 110 I HA 0.398 4.567 4.170 -0.001 0.000 0.279 110 I C 0.981 177.044 176.117 -0.090 0.000 1.028 110 I CA -0.625 60.464 61.300 -0.352 0.000 1.142 110 I CB 1.381 39.229 38.000 -0.252 0.000 1.266 110 I HN 0.890 nan 8.210 nan 0.000 0.461 111 G N 3.684 112.477 108.800 -0.011 0.000 2.338 111 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.296 111 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.296 111 G C 0.114 174.998 174.900 -0.026 0.000 1.040 111 G CA 0.084 45.224 45.100 0.067 0.000 1.004 111 G HN 0.532 nan 8.290 nan 0.000 0.509 112 T N 2.180 116.661 114.554 -0.122 0.000 2.771 112 T HA 0.502 4.852 4.350 -0.001 0.000 0.291 112 T C -1.595 172.938 174.700 -0.278 0.000 0.954 112 T CA -0.816 61.108 62.100 -0.294 0.000 1.045 112 T CB 2.072 70.593 68.868 -0.579 0.000 0.917 112 T HN 0.192 nan 8.240 nan 0.000 0.484 113 P HA 0.192 nan 4.420 nan 0.000 0.231 113 P C 0.099 177.341 177.300 -0.097 0.000 1.811 113 P CA -0.206 62.825 63.100 -0.114 0.000 1.051 113 P CB -0.243 31.393 31.700 -0.107 0.000 1.951 114 H N 1.291 120.365 119.070 0.006 0.000 2.489 114 H HA 0.012 4.567 4.556 -0.001 0.000 0.293 114 H C 1.137 176.502 175.328 0.063 0.000 1.066 114 H CA 1.031 57.100 56.048 0.035 0.000 1.305 114 H CB 0.309 30.115 29.762 0.074 0.000 1.386 114 H HN 0.120 nan 8.280 nan 0.000 0.551 115 R N 0.385 120.980 120.500 0.159 0.000 2.700 115 R HA 0.266 4.606 4.340 -0.001 0.000 0.399 115 R C 0.451 176.788 176.300 0.061 0.000 1.115 115 R CA 0.439 56.607 56.100 0.113 0.000 1.058 115 R CB 0.342 30.708 30.300 0.110 0.000 1.389 115 R HN 0.412 nan 8.270 nan 0.000 0.582 116 G N 0.965 109.785 108.800 0.033 0.000 2.750 116 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.228 116 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.228 116 G C -0.734 174.158 174.900 -0.014 0.000 1.367 116 G CA -0.058 45.039 45.100 -0.005 0.000 0.871 116 G HN 0.294 nan 8.290 nan 0.000 0.560 117 S N -1.062 114.622 115.700 -0.027 0.000 2.594 117 S HA 0.612 5.081 4.470 -0.001 0.000 0.296 117 S C 0.827 175.424 174.600 -0.006 0.000 1.124 117 S CA 0.411 58.597 58.200 -0.022 0.000 1.011 117 S CB 1.830 65.000 63.200 -0.050 0.000 1.016 117 S HN 0.656 nan 8.310 nan 0.000 0.485 118 E N 2.578 122.790 120.200 0.021 0.000 2.153 118 E HA -0.005 4.345 4.350 -0.001 0.000 0.194 118 E C 1.093 177.732 176.600 0.065 0.000 0.988 118 E CA 1.133 57.554 56.400 0.035 0.000 0.811 118 E CB -0.152 29.569 29.700 0.036 0.000 0.746 118 E HN 0.747 nan 8.360 nan 0.000 0.466 119 F N 0.811 120.726 119.950 -0.058 0.000 2.186 119 F HA -0.028 4.499 4.527 -0.001 0.000 0.299 119 F C 2.053 177.855 175.800 0.002 0.000 1.090 119 F CA 1.163 59.142 58.000 -0.036 0.000 1.307 119 F CB -0.452 38.454 39.000 -0.157 0.000 1.019 119 F HN 0.017 nan 8.300 nan 0.000 0.489 120 A N 0.090 122.799 122.820 -0.184 0.000 1.902 120 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 120 A C 2.015 179.468 177.584 -0.217 0.000 1.181 120 A CA 1.923 53.811 52.037 -0.249 0.000 0.623 120 A CB -0.996 17.919 19.000 -0.143 0.000 0.818 120 A HN 0.405 nan 8.150 nan 0.000 0.443 121 D N -0.757 119.572 120.400 -0.119 0.000 2.092 121 D HA -0.177 4.462 4.640 -0.001 0.000 0.193 121 D C 1.636 177.880 176.300 -0.092 0.000 0.994 121 D CA 1.610 55.562 54.000 -0.081 0.000 0.828 121 D CB -0.634 40.153 40.800 -0.022 0.000 0.963 121 D HN 0.484 nan 8.370 nan 0.000 0.450 122 F N 1.839 121.646 119.950 -0.239 0.000 2.065 122 F HA -0.261 4.265 4.527 -0.001 0.000 0.298 122 F C 2.212 177.832 175.800 -0.300 0.000 1.112 122 F CA 1.239 59.093 58.000 -0.244 0.000 1.212 122 F CB -0.574 38.273 39.000 -0.256 0.000 0.975 122 F HN -0.189 nan 8.300 nan 0.000 0.476 123 V N 1.940 121.457 119.914 -0.663 0.000 2.332 123 V HA -0.382 3.738 4.120 -0.001 0.000 0.248 123 V C 2.624 178.449 176.094 -0.447 0.000 1.055 123 V CA 2.378 64.270 62.300 -0.680 0.000 1.038 123 V CB -1.209 30.277 31.823 -0.562 0.000 0.651 123 V HN 0.679 nan 8.190 nan 0.000 0.450 124 Q N -0.278 119.334 119.800 -0.314 0.000 2.124 124 Q HA -0.255 4.084 4.340 -0.001 0.000 0.202 124 Q C 1.627 177.501 176.000 -0.211 0.000 0.977 124 Q CA 2.113 57.787 55.803 -0.216 0.000 0.850 124 Q CB -0.431 28.216 28.738 -0.152 0.000 0.901 124 Q HN 0.561 nan 8.270 nan 0.000 0.429 125 D N 0.949 121.205 120.400 -0.242 0.000 2.097 125 D HA -0.099 4.540 4.640 -0.001 0.000 0.197 125 D C 2.192 178.343 176.300 -0.249 0.000 0.984 125 D CA 1.255 55.132 54.000 -0.204 0.000 0.826 125 D CB -0.229 40.470 40.800 -0.168 0.000 0.973 125 D HN 0.142 nan 8.370 nan 0.000 0.460 126 V N 1.391 121.065 119.914 -0.400 0.000 2.332 126 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 126 V C 2.559 178.517 176.094 -0.226 0.000 1.055 126 V CA 1.202 63.290 62.300 -0.355 0.000 1.038 126 V CB -0.506 31.003 31.823 -0.524 0.000 0.651 126 V HN 0.234 nan 8.190 nan 0.000 0.450 127 L N -0.481 120.609 121.223 -0.222 0.000 2.353 127 L HA -0.129 4.210 4.340 -0.001 0.000 0.220 127 L C 2.608 179.408 176.870 -0.116 0.000 1.133 127 L CA 0.928 55.676 54.840 -0.153 0.000 0.798 127 L CB -0.700 41.268 42.059 -0.152 0.000 0.922 127 L HN 0.314 nan 8.230 nan 0.000 0.445 128 K N -0.067 120.263 120.400 -0.117 0.000 2.032 128 K HA -0.129 4.191 4.320 -0.001 0.000 0.209 128 K C 2.047 178.604 176.600 -0.072 0.000 1.048 128 K CA 1.879 58.115 56.287 -0.085 0.000 0.927 128 K CB -0.770 31.683 32.500 -0.079 0.000 0.712 128 K HN 0.316 nan 8.250 nan 0.000 0.441 129 T N 0.520 115.026 114.554 -0.080 0.000 2.781 129 T HA -0.089 4.260 4.350 -0.001 0.000 0.252 129 T C 0.519 175.183 174.700 -0.060 0.000 1.039 129 T CA 0.900 62.962 62.100 -0.063 0.000 1.147 129 T CB -0.128 68.703 68.868 -0.061 0.000 0.865 129 T HN 0.182 nan 8.240 nan 0.000 0.423 130 D N 1.549 121.905 120.400 -0.074 0.000 2.441 130 D HA 0.323 4.963 4.640 -0.001 0.000 0.231 130 D C -2.236 174.021 176.300 -0.072 0.000 1.073 130 D CA -2.626 51.336 54.000 -0.063 0.000 0.850 130 D CB 1.783 42.548 40.800 -0.058 0.000 1.062 130 D HN -0.091 nan 8.370 nan 0.000 0.524 131 P HA -0.093 nan 4.420 nan 0.000 0.223 131 P C 1.047 178.312 177.300 -0.059 0.000 1.144 131 P CA 1.202 64.265 63.100 -0.061 0.000 0.783 131 P CB 0.295 31.965 31.700 -0.048 0.000 0.771 132 T N -6.269 108.255 114.554 -0.050 0.000 3.031 132 T HA 0.249 4.599 4.350 -0.001 0.000 0.254 132 T C 1.864 176.540 174.700 -0.041 0.000 1.060 132 T CA 0.962 63.038 62.100 -0.040 0.000 1.135 132 T CB -0.709 68.144 68.868 -0.025 0.000 0.896 132 T HN 0.178 nan 8.240 nan 0.000 0.472 133 G N 1.832 110.599 108.800 -0.054 0.000 2.458 133 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.237 133 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.237 133 G C 1.017 175.910 174.900 -0.012 0.000 1.113 133 G CA 0.394 45.457 45.100 -0.061 0.000 0.655 133 G HN 0.549 nan 8.290 nan 0.000 0.513 134 L N 1.784 123.013 121.223 0.009 0.000 2.198 134 L HA -0.292 4.048 4.340 -0.001 0.000 0.218 134 L C 3.195 180.086 176.870 0.035 0.000 1.084 134 L CA 2.710 57.568 54.840 0.031 0.000 0.779 134 L CB -0.866 41.204 42.059 0.018 0.000 0.890 134 L HN 0.700 nan 8.230 nan 0.000 0.439 135 S N -1.570 114.141 115.700 0.018 0.000 2.365 135 S HA -0.202 4.267 4.470 -0.001 0.000 0.225 135 S C 1.347 175.976 174.600 0.048 0.000 1.039 135 S CA 1.118 59.332 58.200 0.023 0.000 1.033 135 S CB -0.610 62.592 63.200 0.004 0.000 0.887 135 S HN 0.406 nan 8.310 nan 0.000 0.447 136 S N 2.300 118.036 115.700 0.059 0.000 2.443 136 S HA 0.233 4.703 4.470 -0.001 0.000 0.284 136 S C 1.525 176.214 174.600 0.148 0.000 1.206 136 S CA 0.081 58.355 58.200 0.125 0.000 1.074 136 S CB 0.326 63.618 63.200 0.153 0.000 0.963 136 S HN 0.603 nan 8.310 nan 0.000 0.501 137 T N 3.304 117.937 114.554 0.132 0.000 2.759 137 T HA -0.134 4.216 4.350 -0.001 0.000 0.269 137 T C 1.750 176.543 174.700 0.154 0.000 1.042 137 T CA 1.689 63.859 62.100 0.116 0.000 1.140 137 T CB -0.659 68.259 68.868 0.085 0.000 0.864 137 T HN 0.443 nan 8.240 nan 0.000 0.455 138 V N 1.708 121.743 119.914 0.203 0.000 2.287 138 V HA -0.123 3.996 4.120 -0.001 0.000 0.248 138 V C 2.723 179.046 176.094 0.381 0.000 1.053 138 V CA 1.795 64.243 62.300 0.247 0.000 1.027 138 V CB -0.705 31.281 31.823 0.272 0.000 0.646 138 V HN 0.511 nan 8.190 nan 0.000 0.447 139 I N 0.428 121.267 120.570 0.449 0.000 2.179 139 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 139 I C 2.691 179.012 176.117 0.340 0.000 1.088 139 I CA 1.530 63.114 61.300 0.473 0.000 1.357 139 I CB -0.642 37.510 38.000 0.254 0.000 1.051 139 I HN 0.298 nan 8.210 nan 0.000 0.409 140 A N 0.768 123.715 122.820 0.212 0.000 1.978 140 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 140 A C 2.523 180.180 177.584 0.122 0.000 1.170 140 A CA 1.942 54.062 52.037 0.138 0.000 0.636 140 A CB -0.756 18.302 19.000 0.097 0.000 0.810 140 A HN 0.465 nan 8.150 nan 0.000 0.448 141 A N -1.124 121.782 122.820 0.142 0.000 1.877 141 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 141 A C 2.034 179.667 177.584 0.083 0.000 1.186 141 A CA 1.598 53.691 52.037 0.094 0.000 0.620 141 A CB -0.716 18.337 19.000 0.088 0.000 0.822 141 A HN 0.706 nan 8.150 nan 0.000 0.443 142 F N 0.857 120.855 119.950 0.079 0.000 2.134 142 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 142 F C 2.180 178.067 175.800 0.146 0.000 1.097 142 F CA 1.754 59.808 58.000 0.089 0.000 1.264 142 F CB -0.355 38.744 39.000 0.165 0.000 1.001 142 F HN 0.020 nan 8.300 nan 0.000 0.479 143 V N 0.899 120.778 119.914 -0.059 0.000 2.343 143 V HA -0.318 3.802 4.120 -0.001 0.000 0.247 143 V C 2.296 178.345 176.094 -0.076 0.000 1.051 143 V CA 2.179 64.433 62.300 -0.077 0.000 1.036 143 V CB -0.826 31.025 31.823 0.047 0.000 0.654 143 V HN 0.411 nan 8.190 nan 0.000 0.451 144 N N -0.076 118.590 118.700 -0.056 0.000 2.188 144 N HA -0.103 4.637 4.740 -0.001 0.000 0.184 144 N C 1.836 177.290 175.510 -0.095 0.000 1.018 144 N CA 1.232 54.254 53.050 -0.048 0.000 0.858 144 N CB -0.032 38.441 38.487 -0.025 0.000 0.989 144 N HN 0.333 nan 8.380 nan 0.000 0.426 145 V N 1.237 121.059 119.914 -0.153 0.000 2.295 145 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 145 V C 2.032 177.991 176.094 -0.225 0.000 1.049 145 V CA 1.344 63.536 62.300 -0.180 0.000 1.024 145 V CB -0.592 31.124 31.823 -0.177 0.000 0.648 145 V HN 0.164 nan 8.190 nan 0.000 0.447 146 F N 1.723 121.399 119.950 -0.457 0.000 2.069 146 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 146 F C 2.208 177.907 175.800 -0.169 0.000 1.113 146 F CA 1.987 59.775 58.000 -0.353 0.000 1.214 146 F CB -0.981 37.742 39.000 -0.461 0.000 0.978 146 F HN 0.166 nan 8.300 nan 0.000 0.474 147 G N -1.155 107.605 108.800 -0.067 0.000 2.442 147 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.219 147 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.219 147 G C 1.618 176.437 174.900 -0.134 0.000 1.141 147 G CA 1.470 46.531 45.100 -0.065 0.000 0.763 147 G HN 0.421 nan 8.290 nan 0.000 0.554 148 T N 0.785 115.253 114.554 -0.143 0.000 2.812 148 T HA -0.067 4.282 4.350 -0.001 0.000 0.264 148 T C 2.224 176.820 174.700 -0.172 0.000 1.042 148 T CA 1.090 63.110 62.100 -0.134 0.000 1.140 148 T CB -0.156 68.638 68.868 -0.124 0.000 0.870 148 T HN 0.160 nan 8.240 nan 0.000 0.445 149 L N 0.879 121.958 121.223 -0.240 0.000 2.093 149 L HA 0.118 4.457 4.340 -0.001 0.000 0.208 149 L C 2.152 178.887 176.870 -0.225 0.000 1.085 149 L CA 1.453 56.140 54.840 -0.255 0.000 0.755 149 L CB -0.334 41.540 42.059 -0.308 0.000 0.904 149 L HN 0.044 nan 8.230 nan 0.000 0.435 150 V N -0.640 119.075 119.914 -0.332 0.000 3.471 150 V HA 0.078 4.198 4.120 -0.001 0.000 0.258 150 V C 1.119 177.137 176.094 -0.127 0.000 1.192 150 V CA 0.816 62.944 62.300 -0.287 0.000 1.116 150 V CB -0.062 31.337 31.823 -0.707 0.000 0.792 150 V HN 0.691 nan 8.190 nan 0.000 0.459 151 S N 0.838 116.473 115.700 -0.108 0.000 3.698 151 S HA -0.152 4.318 4.470 -0.001 0.000 0.338 151 S C 0.502 175.096 174.600 -0.009 0.000 1.089 151 S CA 0.561 58.735 58.200 -0.043 0.000 0.991 151 S CB -2.148 61.043 63.200 -0.015 0.000 0.909 151 S HN 0.870 nan 8.310 nan 0.000 0.485 152 S N 0.770 116.465 115.700 -0.008 0.000 2.423 152 S HA 0.490 4.959 4.470 -0.001 0.000 0.302 152 S C 1.393 176.030 174.600 0.061 0.000 1.143 152 S CA -0.158 58.075 58.200 0.055 0.000 1.080 152 S CB 1.229 64.498 63.200 0.116 0.000 1.081 152 S HN 0.720 nan 8.310 nan 0.000 0.522 153 S N 2.047 117.790 115.700 0.072 0.000 2.345 153 S HA -0.191 4.279 4.470 -0.001 0.000 0.220 153 S C 1.464 176.144 174.600 0.134 0.000 1.031 153 S CA 0.995 59.241 58.200 0.078 0.000 0.996 153 S CB -0.839 62.400 63.200 0.064 0.000 0.882 153 S HN 0.909 nan 8.310 nan 0.000 0.445 154 H N 1.163 120.249 119.070 0.026 0.000 2.396 154 H HA 0.257 4.812 4.556 -0.001 0.000 0.330 154 H C 1.098 176.446 175.328 0.034 0.000 1.271 154 H CA 0.306 56.368 56.048 0.024 0.000 1.927 154 H CB -0.142 29.630 29.762 0.016 0.000 1.537 154 H HN 0.313 nan 8.280 nan 0.000 0.627 155 N N 0.585 119.145 118.700 -0.233 0.000 2.626 155 N HA -0.078 4.662 4.740 -0.001 0.000 0.193 155 N C 1.089 176.543 175.510 -0.093 0.000 1.213 155 N CA 0.792 53.663 53.050 -0.300 0.000 0.914 155 N CB -0.061 38.280 38.487 -0.244 0.000 0.994 155 N HN 0.357 nan 8.380 nan 0.000 0.447 156 T N 0.237 114.797 114.554 0.009 0.000 2.502 156 T HA -0.379 3.971 4.350 -0.001 0.000 0.238 156 T C 1.435 176.149 174.700 0.023 0.000 1.324 156 T CA 2.001 64.155 62.100 0.089 0.000 1.111 156 T CB -0.733 68.182 68.868 0.078 0.000 0.835 156 T HN 0.445 nan 8.240 nan 0.000 0.449 157 D N 0.293 120.685 120.400 -0.013 0.000 2.160 157 D HA -0.191 4.449 4.640 -0.001 0.000 0.189 157 D C 2.233 178.492 176.300 -0.068 0.000 1.003 157 D CA 1.678 55.659 54.000 -0.031 0.000 0.846 157 D CB -0.089 40.693 40.800 -0.030 0.000 0.949 157 D HN 0.384 nan 8.370 nan 0.000 0.446 158 Q N 0.269 120.018 119.800 -0.086 0.000 2.119 158 Q HA -0.104 4.235 4.340 -0.001 0.000 0.201 158 Q C 1.870 177.791 176.000 -0.131 0.000 0.972 158 Q CA 0.951 56.693 55.803 -0.100 0.000 0.847 158 Q CB -0.366 28.310 28.738 -0.103 0.000 0.903 158 Q HN 0.452 nan 8.270 nan 0.000 0.433 159 D N 0.840 121.160 120.400 -0.134 0.000 2.097 159 D HA -0.102 4.538 4.640 -0.001 0.000 0.195 159 D C 1.818 177.793 176.300 -0.541 0.000 0.989 159 D CA 1.462 55.350 54.000 -0.187 0.000 0.827 159 D CB -0.262 40.563 40.800 0.042 0.000 0.966 159 D HN 0.205 nan 8.370 nan 0.000 0.456 160 A N 0.966 123.333 122.820 -0.754 0.000 1.903 160 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 160 A C 2.424 179.825 177.584 -0.306 0.000 1.191 160 A CA 1.324 52.811 52.037 -0.917 0.000 0.638 160 A CB -0.916 17.867 19.000 -0.361 0.000 0.823 160 A HN 0.233 nan 8.150 nan 0.000 0.451 161 L N -1.202 119.914 121.223 -0.178 0.000 2.056 161 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 161 L C 3.099 179.888 176.870 -0.134 0.000 1.078 161 L CA 0.981 55.758 54.840 -0.105 0.000 0.749 161 L CB -0.631 41.374 42.059 -0.091 0.000 0.901 161 L HN 0.442 nan 8.230 nan 0.000 0.433 162 A N 0.218 122.946 122.820 -0.155 0.000 1.972 162 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 162 A C 2.515 180.026 177.584 -0.122 0.000 1.169 162 A CA 1.609 53.571 52.037 -0.126 0.000 0.635 162 A CB -0.593 18.339 19.000 -0.113 0.000 0.810 162 A HN 0.410 nan 8.150 nan 0.000 0.446 163 A N -0.418 122.302 122.820 -0.167 0.000 1.972 163 A HA -0.009 4.310 4.320 -0.001 0.000 0.219 163 A C 2.000 179.549 177.584 -0.058 0.000 1.169 163 A CA 1.488 53.468 52.037 -0.095 0.000 0.635 163 A CB -0.439 18.488 19.000 -0.121 0.000 0.810 163 A HN 0.495 nan 8.150 nan 0.000 0.446 164 L N -1.852 119.319 121.223 -0.087 0.000 2.529 164 L HA 0.094 4.434 4.340 -0.001 0.000 0.223 164 L C 2.484 179.283 176.870 -0.119 0.000 1.113 164 L CA 0.366 55.136 54.840 -0.117 0.000 0.861 164 L CB -0.305 41.648 42.059 -0.177 0.000 1.012 164 L HN 0.399 nan 8.230 nan 0.000 0.461 165 R N 0.484 120.920 120.500 -0.107 0.000 2.070 165 R HA -0.156 4.183 4.340 -0.001 0.000 0.233 165 R C 2.150 178.400 176.300 -0.084 0.000 1.137 165 R CA 2.189 58.232 56.100 -0.096 0.000 0.945 165 R CB -0.268 29.981 30.300 -0.085 0.000 0.845 165 R HN 0.241 nan 8.270 nan 0.000 0.430 166 T N 1.311 115.813 114.554 -0.087 0.000 2.803 166 T HA -0.118 4.231 4.350 -0.001 0.000 0.269 166 T C 1.491 176.129 174.700 -0.104 0.000 1.052 166 T CA 1.085 63.127 62.100 -0.097 0.000 1.136 166 T CB -0.053 68.743 68.868 -0.120 0.000 0.864 166 T HN 0.237 nan 8.240 nan 0.000 0.467 167 L N 2.027 123.189 121.223 -0.102 0.000 2.629 167 L HA 0.165 4.504 4.340 -0.001 0.000 0.230 167 L C 1.150 177.974 176.870 -0.077 0.000 1.151 167 L CA -0.245 54.535 54.840 -0.100 0.000 0.924 167 L CB -0.926 41.069 42.059 -0.106 0.000 1.137 167 L HN 0.328 nan 8.230 nan 0.000 0.457 168 T N -4.458 110.055 114.554 -0.068 0.000 2.898 168 T HA 0.056 4.406 4.350 -0.001 0.000 0.301 168 T C 1.386 176.073 174.700 -0.022 0.000 1.049 168 T CA -0.325 61.743 62.100 -0.052 0.000 1.095 168 T CB 1.382 70.215 68.868 -0.057 0.000 0.976 168 T HN 0.013 nan 8.240 nan 0.000 0.539 169 T N 1.950 116.499 114.554 -0.010 0.000 2.685 169 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 169 T C 2.344 177.059 174.700 0.024 0.000 1.034 169 T CA 1.716 63.824 62.100 0.013 0.000 1.149 169 T CB -0.855 68.021 68.868 0.013 0.000 0.860 169 T HN 0.824 nan 8.240 nan 0.000 0.449 170 A N 1.326 124.154 122.820 0.014 0.000 1.858 170 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 170 A C 2.398 180.006 177.584 0.040 0.000 1.190 170 A CA 1.373 53.424 52.037 0.022 0.000 0.617 170 A CB -0.677 18.327 19.000 0.008 0.000 0.827 170 A HN 0.323 nan 8.150 nan 0.000 0.443 171 Q N -0.386 119.431 119.800 0.028 0.000 2.061 171 Q HA -0.167 4.173 4.340 -0.001 0.000 0.204 171 Q C 2.397 178.449 176.000 0.087 0.000 0.984 171 Q CA 2.466 58.294 55.803 0.042 0.000 0.846 171 Q CB -0.980 27.758 28.738 0.001 0.000 0.902 171 Q HN 0.865 nan 8.270 nan 0.000 0.421 172 T N -1.220 113.377 114.554 0.071 0.000 2.951 172 T HA 0.078 4.427 4.350 -0.001 0.000 0.268 172 T C 1.952 176.758 174.700 0.178 0.000 1.073 172 T CA 1.051 63.227 62.100 0.127 0.000 1.134 172 T CB -0.261 68.653 68.868 0.078 0.000 0.884 172 T HN 0.265 nan 8.240 nan 0.000 0.479 173 A N 2.189 125.081 122.820 0.120 0.000 1.883 173 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 173 A C 2.618 180.273 177.584 0.118 0.000 1.186 173 A CA 2.272 54.372 52.037 0.106 0.000 0.624 173 A CB -1.547 17.495 19.000 0.071 0.000 0.822 173 A HN 0.538 nan 8.150 nan 0.000 0.444 174 T N -1.726 112.902 114.554 0.124 0.000 2.737 174 T HA -0.148 4.202 4.350 -0.001 0.000 0.265 174 T C 1.819 176.636 174.700 0.195 0.000 1.038 174 T CA 1.526 63.703 62.100 0.128 0.000 1.144 174 T CB -0.478 68.459 68.868 0.116 0.000 0.866 174 T HN 0.505 nan 8.240 nan 0.000 0.434 175 Y N 3.063 123.446 120.300 0.138 0.000 2.114 175 Y HA -0.232 4.318 4.550 -0.001 0.000 0.282 175 Y C 2.191 178.258 175.900 0.278 0.000 1.165 175 Y CA 1.399 59.638 58.100 0.232 0.000 1.148 175 Y CB -0.552 38.003 38.460 0.158 0.000 0.972 175 Y HN 0.130 nan 8.280 nan 0.000 0.504 176 N N 0.079 118.922 118.700 0.239 0.000 2.244 176 N HA -0.149 4.591 4.740 -0.001 0.000 0.183 176 N C 1.980 177.525 175.510 0.058 0.000 1.016 176 N CA 1.291 54.430 53.050 0.148 0.000 0.866 176 N CB -0.467 38.126 38.487 0.178 0.000 0.980 176 N HN 0.322 nan 8.380 nan 0.000 0.430 177 R N 1.149 121.681 120.500 0.052 0.000 2.073 177 R HA 0.064 4.403 4.340 -0.001 0.000 0.234 177 R C 1.469 177.726 176.300 -0.073 0.000 1.134 177 R CA 1.272 57.373 56.100 0.003 0.000 0.952 177 R CB -0.051 30.261 30.300 0.020 0.000 0.850 177 R HN 0.214 nan 8.270 nan 0.000 0.433 178 N N -0.937 117.700 118.700 -0.106 0.000 2.409 178 N HA -0.076 4.663 4.740 -0.001 0.000 0.179 178 N C -0.465 174.644 175.510 -0.668 0.000 1.032 178 N CA 0.866 53.719 53.050 -0.328 0.000 0.898 178 N CB 0.345 38.658 38.487 -0.289 0.000 0.971 178 N HN 0.112 nan 8.380 nan 0.000 0.441 179 F N 0.840 120.626 119.950 -0.273 0.000 2.622 179 F HA 0.383 4.910 4.527 -0.000 0.000 0.338 179 F C -2.332 173.375 175.800 -0.154 0.000 1.334 179 F CA -2.061 55.758 58.000 -0.302 0.000 1.179 179 F CB 1.408 40.021 39.000 -0.646 0.000 1.471 179 F HN -0.264 nan 8.300 nan 0.000 0.576 180 P HA 0.158 nan 4.420 nan 0.000 0.271 180 P C -0.322 177.028 177.300 0.085 0.000 1.216 180 P CA 0.022 63.142 63.100 0.033 0.000 0.771 180 P CB 1.386 33.079 31.700 -0.013 0.000 0.864 181 S N 1.708 117.479 115.700 0.118 0.000 2.541 181 S HA 0.577 5.047 4.470 -0.001 0.000 0.280 181 S C 0.995 175.636 174.600 0.069 0.000 1.112 181 S CA -0.280 58.009 58.200 0.149 0.000 0.925 181 S CB 1.111 64.510 63.200 0.330 0.000 1.067 181 S HN 0.335 nan 8.310 nan 0.000 0.479 182 A N 3.439 126.269 122.820 0.017 0.000 2.070 182 A HA 0.137 4.456 4.320 -0.001 0.000 0.220 182 A C 1.948 179.460 177.584 -0.119 0.000 1.159 182 A CA 1.773 53.783 52.037 -0.044 0.000 0.656 182 A CB -1.187 17.781 19.000 -0.054 0.000 0.800 182 A HN 1.135 nan 8.150 nan 0.000 0.453 183 G N -0.672 107.993 108.800 -0.225 0.000 2.471 183 G HA2 0.144 4.103 3.960 -0.001 0.000 0.219 183 G HA3 0.144 4.103 3.960 -0.001 0.000 0.219 183 G C 0.628 175.356 174.900 -0.287 0.000 1.125 183 G CA 0.187 44.959 45.100 -0.546 0.000 0.775 183 G HN 0.432 nan 8.290 nan 0.000 0.548 184 L N 0.631 121.826 121.223 -0.046 0.000 2.334 184 L HA 0.548 4.887 4.340 -0.001 0.000 0.277 184 L C 1.302 178.171 176.870 -0.002 0.000 1.075 184 L CA -0.717 54.136 54.840 0.022 0.000 0.804 184 L CB 1.522 43.632 42.059 0.086 0.000 1.174 184 L HN 0.122 nan 8.230 nan 0.000 0.438 185 G N 1.049 109.854 108.800 0.008 0.000 2.494 185 G HA2 0.544 4.504 3.960 -0.001 0.000 0.270 185 G HA3 0.544 4.504 3.960 -0.001 0.000 0.270 185 G C -0.432 174.480 174.900 0.020 0.000 1.423 185 G CA -0.272 44.833 45.100 0.008 0.000 1.055 185 G HN 0.760 nan 8.290 nan 0.000 0.536 186 A N -0.100 122.731 122.820 0.019 0.000 2.388 186 A HA 0.595 4.915 4.320 -0.001 0.000 0.257 186 A C -2.189 175.415 177.584 0.033 0.000 1.095 186 A CA -0.936 51.114 52.037 0.022 0.000 0.791 186 A CB 0.004 19.014 19.000 0.017 0.000 1.029 186 A HN 0.379 nan 8.150 nan 0.000 0.489 187 P HA 0.187 nan 4.420 nan 0.000 0.261 187 P C 1.071 178.392 177.300 0.035 0.000 1.183 187 P CA 2.094 65.219 63.100 0.042 0.000 0.761 187 P CB 0.507 32.231 31.700 0.040 0.000 0.785 188 G N 2.790 111.613 108.800 0.038 0.000 2.184 188 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.264 188 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.264 188 G C 1.206 176.124 174.900 0.029 0.000 0.975 188 G CA 0.653 45.773 45.100 0.033 0.000 0.642 188 G HN 0.589 nan 8.290 nan 0.000 0.536 189 S N -1.364 114.354 115.700 0.029 0.000 2.470 189 S HA 0.162 4.632 4.470 -0.001 0.000 0.225 189 S C 1.685 176.301 174.600 0.028 0.000 1.006 189 S CA 1.303 59.518 58.200 0.025 0.000 0.934 189 S CB -0.042 63.170 63.200 0.021 0.000 0.778 189 S HN 2.084 nan 8.310 nan 0.000 0.517 190 c N 1.757 120.379 118.600 0.036 0.000 4.300 190 c HA -0.145 4.425 4.570 -0.001 0.000 0.304 190 c C -0.131 173.982 174.090 0.038 0.000 1.367 190 c CA 0.417 56.771 56.329 0.042 0.000 2.032 190 c CB -2.780 39.753 42.510 0.037 0.000 1.285 190 c HN 0.792 nan 8.230 nan 0.000 0.737 191 Q N 0.406 120.228 119.800 0.035 0.000 2.421 191 Q HA 0.619 4.958 4.340 -0.001 0.000 0.280 191 Q C 0.291 176.307 176.000 0.026 0.000 1.085 191 Q CA -0.103 55.717 55.803 0.028 0.000 0.807 191 Q CB 2.076 30.824 28.738 0.017 0.000 1.405 191 Q HN 0.586 nan 8.270 nan 0.000 0.419 192 T N -1.314 113.250 114.554 0.017 0.000 2.788 192 T HA 0.565 4.915 4.350 -0.001 0.000 0.280 192 T C 0.636 175.315 174.700 -0.035 0.000 0.984 192 T CA -0.283 61.813 62.100 -0.006 0.000 0.972 192 T CB 0.757 69.614 68.868 -0.019 0.000 1.039 192 T HN 0.675 nan 8.240 nan 0.000 0.530 193 G N -0.453 108.299 108.800 -0.081 0.000 2.829 193 G HA2 0.582 4.542 3.960 -0.001 0.000 0.173 193 G HA3 0.582 4.542 3.960 -0.001 0.000 0.173 193 G C -0.154 174.675 174.900 -0.118 0.000 1.476 193 G CA -0.484 44.558 45.100 -0.097 0.000 1.072 193 G HN 1.045 nan 8.290 nan 0.000 0.577 194 A N -1.452 121.282 122.820 -0.143 0.000 2.279 194 A HA 0.642 4.962 4.320 -0.001 0.000 0.303 194 A C 1.312 178.775 177.584 -0.201 0.000 1.108 194 A CA 0.440 52.396 52.037 -0.135 0.000 0.830 194 A CB 1.201 20.138 19.000 -0.106 0.000 1.106 194 A HN 1.436 nan 8.150 nan 0.000 0.493 195 A N 0.504 123.223 122.820 -0.167 0.000 2.119 195 A HA 0.369 4.689 4.320 -0.001 0.000 0.216 195 A C 1.111 178.564 177.584 -0.219 0.000 1.152 195 A CA 1.694 53.601 52.037 -0.217 0.000 0.708 195 A CB -0.522 18.381 19.000 -0.161 0.000 0.805 195 A HN 1.243 nan 8.150 nan 0.000 0.460 196 T N -3.351 111.115 114.554 -0.146 0.000 2.812 196 T HA 0.685 5.035 4.350 -0.001 0.000 0.294 196 T C -1.017 173.641 174.700 -0.070 0.000 1.159 196 T CA -0.751 61.294 62.100 -0.091 0.000 1.008 196 T CB 2.136 70.968 68.868 -0.060 0.000 1.289 196 T HN 0.161 nan 8.240 nan 0.000 0.514 197 E N -0.103 120.074 120.200 -0.039 0.000 2.506 197 E HA 0.371 4.720 4.350 -0.001 0.000 0.308 197 E C -1.702 174.825 176.600 -0.122 0.000 0.931 197 E CA -0.527 55.841 56.400 -0.053 0.000 0.800 197 E CB 1.618 31.318 29.700 -0.001 0.000 1.292 197 E HN 0.709 nan 8.360 nan 0.000 0.401 198 T N 3.051 117.533 114.554 -0.119 0.000 2.753 198 T HA 0.401 4.750 4.350 -0.001 0.000 0.297 198 T C -0.586 174.020 174.700 -0.156 0.000 0.981 198 T CA -0.422 61.584 62.100 -0.156 0.000 0.956 198 T CB 0.736 69.547 68.868 -0.095 0.000 0.936 198 T HN 0.169 nan 8.240 nan 0.000 0.463 199 V N 2.203 121.972 119.914 -0.243 0.000 2.444 199 V HA 0.683 4.803 4.120 -0.001 0.000 0.294 199 V C 1.006 177.004 176.094 -0.159 0.000 1.022 199 V CA -0.813 61.382 62.300 -0.175 0.000 0.850 199 V CB 1.203 32.928 31.823 -0.163 0.000 0.992 199 V HN 1.099 nan 8.190 nan 0.000 0.426 200 G N 3.413 112.159 108.800 -0.090 0.000 2.323 200 G HA2 0.070 4.030 3.960 -0.001 0.000 0.292 200 G HA3 0.070 4.030 3.960 -0.001 0.000 0.292 200 G C 1.199 176.059 174.900 -0.066 0.000 1.040 200 G CA 0.696 45.758 45.100 -0.063 0.000 0.942 200 G HN 2.397 nan 8.290 nan 0.000 0.506 201 G N -2.127 106.630 108.800 -0.072 0.000 2.189 201 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.267 201 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.267 201 G C 0.428 175.284 174.900 -0.072 0.000 0.975 201 G CA 0.954 46.018 45.100 -0.060 0.000 0.644 201 G HN 1.884 nan 8.290 nan 0.000 0.537 202 S N 0.129 115.755 115.700 -0.124 0.000 2.449 202 S HA 0.579 5.048 4.470 -0.001 0.000 0.310 202 S C -0.125 174.314 174.600 -0.269 0.000 1.096 202 S CA -0.539 57.573 58.200 -0.147 0.000 1.095 202 S CB 2.051 65.179 63.200 -0.120 0.000 1.007 202 S HN 0.533 nan 8.310 nan 0.000 0.474 203 Q N 2.115 121.833 119.800 -0.138 0.000 2.259 203 Q HA 0.290 4.630 4.340 -0.001 0.000 0.249 203 Q C -1.111 174.885 176.000 -0.007 0.000 0.914 203 Q CA -0.276 55.459 55.803 -0.112 0.000 0.904 203 Q CB 0.574 29.297 28.738 -0.025 0.000 1.213 203 Q HN 0.755 nan 8.270 nan 0.000 0.428 204 H N 2.817 121.891 119.070 0.007 0.000 2.529 204 H HA 0.368 4.924 4.556 -0.001 0.000 0.348 204 H C -0.836 174.493 175.328 0.002 0.000 1.079 204 H CA -0.944 55.119 56.048 0.025 0.000 1.198 204 H CB 1.408 31.194 29.762 0.039 0.000 1.521 204 H HN 0.456 nan 8.280 nan 0.000 0.514 205 L N 5.146 126.462 121.223 0.155 0.000 2.281 205 L HA 0.280 4.620 4.340 -0.001 0.000 0.285 205 L C -0.594 176.263 176.870 -0.021 0.000 1.074 205 L CA -0.355 54.492 54.840 0.011 0.000 0.817 205 L CB 0.565 42.713 42.059 0.148 0.000 1.168 205 L HN 0.389 nan 8.230 nan 0.000 0.434 206 L N 4.709 125.790 121.223 -0.237 0.000 2.305 206 L HA 0.527 4.867 4.340 -0.001 0.000 0.284 206 L C -0.941 175.759 176.870 -0.283 0.000 1.013 206 L CA -0.550 54.190 54.840 -0.166 0.000 0.819 206 L CB 1.036 42.825 42.059 -0.451 0.000 1.227 206 L HN 0.423 nan 8.230 nan 0.000 0.417 207 Y N 0.644 121.083 120.300 0.231 0.000 2.609 207 Y HA 0.704 5.253 4.550 -0.000 0.000 0.342 207 Y C 0.156 176.235 175.900 0.299 0.000 1.058 207 Y CA -0.723 57.525 58.100 0.246 0.000 1.055 207 Y CB 2.561 41.202 38.460 0.302 0.000 1.292 207 Y HN 0.610 nan 8.280 nan 0.000 0.476 208 S N -0.194 115.782 115.700 0.460 0.000 2.615 208 S HA 0.810 5.280 4.470 -0.001 0.000 0.269 208 S C -1.918 172.952 174.600 0.450 0.000 1.161 208 S CA -0.898 57.494 58.200 0.321 0.000 0.817 208 S CB 2.049 65.482 63.200 0.388 0.000 1.131 208 S HN 0.978 nan 8.310 nan 0.000 0.467 209 W N -0.563 120.900 121.300 0.271 0.000 3.059 209 W HA 0.848 5.507 4.660 -0.001 0.000 0.329 209 W C -0.630 176.085 176.519 0.327 0.000 1.246 209 W CA -0.368 57.160 57.345 0.305 0.000 1.190 209 W CB 0.512 30.213 29.460 0.401 0.000 1.423 209 W HN 1.261 nan 8.180 nan 0.000 0.571 210 G N -0.412 108.789 108.800 0.669 0.000 2.645 210 G HA2 0.651 4.611 3.960 -0.001 0.000 0.292 210 G HA3 0.651 4.611 3.960 -0.001 0.000 0.292 210 G C -1.410 173.831 174.900 0.569 0.000 1.415 210 G CA -0.314 45.103 45.100 0.528 0.000 0.785 210 G HN 1.227 nan 8.290 nan 0.000 0.483 211 G N -1.012 108.074 108.800 0.477 0.000 2.461 211 G HA2 0.554 4.513 3.960 -0.001 0.000 0.323 211 G HA3 0.554 4.513 3.960 -0.001 0.000 0.323 211 G C 0.125 175.150 174.900 0.209 0.000 1.229 211 G CA 0.068 45.393 45.100 0.374 0.000 0.941 211 G HN 1.130 nan 8.290 nan 0.000 0.477 212 T N -0.583 114.017 114.554 0.077 0.000 3.316 212 T HA 0.466 4.815 4.350 -0.001 0.000 0.253 212 T C 1.597 176.311 174.700 0.023 0.000 0.995 212 T CA 0.424 62.548 62.100 0.040 0.000 1.031 212 T CB 1.036 69.897 68.868 -0.012 0.000 1.125 212 T HN 0.643 nan 8.240 nan 0.000 0.539 213 A N 1.664 124.538 122.820 0.089 0.000 1.978 213 A HA 0.146 4.465 4.320 -0.001 0.000 0.220 213 A C 1.078 178.715 177.584 0.088 0.000 1.170 213 A CA 0.672 52.778 52.037 0.115 0.000 0.636 213 A CB -0.401 18.706 19.000 0.180 0.000 0.810 213 A HN 0.634 nan 8.150 nan 0.000 0.448 214 I N 1.034 121.645 120.570 0.068 0.000 2.312 214 I HA 0.289 4.459 4.170 -0.001 0.000 0.291 214 I C -0.386 175.749 176.117 0.031 0.000 1.031 214 I CA -0.156 61.170 61.300 0.043 0.000 1.293 214 I CB 0.591 38.607 38.000 0.026 0.000 1.403 214 I HN 0.262 nan 8.210 nan 0.000 0.484 215 Q N 7.427 127.244 119.800 0.028 0.000 2.337 215 Q HA 0.501 4.841 4.340 -0.001 0.000 0.266 215 Q C -2.445 173.563 176.000 0.014 0.000 1.023 215 Q CA -1.925 53.891 55.803 0.021 0.000 0.829 215 Q CB 2.440 31.195 28.738 0.027 0.000 1.306 215 Q HN 0.305 nan 8.270 nan 0.000 0.449 216 P HA 0.076 nan 4.420 nan 0.000 0.275 216 P C 0.301 177.605 177.300 0.007 0.000 1.228 216 P CA 0.132 63.235 63.100 0.006 0.000 0.786 216 P CB 0.979 32.681 31.700 0.004 0.000 0.927 217 T N -0.991 113.567 114.554 0.006 0.000 3.587 217 T HA 0.332 4.682 4.350 -0.001 0.000 0.221 217 T C 0.432 175.135 174.700 0.005 0.000 0.921 217 T CA 0.310 62.414 62.100 0.007 0.000 1.426 217 T CB -0.439 68.433 68.868 0.007 0.000 1.340 217 T HN 0.506 nan 8.240 nan 0.000 0.423 218 S N -0.059 115.644 115.700 0.004 0.000 2.596 218 S HA 0.596 5.066 4.470 -0.001 0.000 0.270 218 S C -1.274 173.327 174.600 0.002 0.000 1.155 218 S CA -0.930 57.272 58.200 0.003 0.000 0.827 218 S CB 1.592 64.794 63.200 0.004 0.000 1.130 218 S HN 0.488 nan 8.310 nan 0.000 0.467 219 T N 1.758 116.313 114.554 0.003 0.000 2.767 219 T HA 0.680 5.030 4.350 -0.001 0.000 0.284 219 T C -0.331 174.371 174.700 0.003 0.000 0.973 219 T CA -0.577 61.524 62.100 0.002 0.000 0.996 219 T CB 0.819 69.689 68.868 0.003 0.000 0.927 219 T HN 1.392 nan 8.240 nan 0.000 0.456 220 V N 1.953 121.869 119.914 0.002 0.000 2.612 220 V HA 0.531 4.650 4.120 -0.001 0.000 0.301 220 V C 0.201 176.297 176.094 0.003 0.000 1.059 220 V CA -1.431 60.870 62.300 0.003 0.000 0.886 220 V CB 1.008 32.833 31.823 0.003 0.000 1.007 220 V HN 0.913 nan 8.190 nan 0.000 0.426 221 L N 3.764 124.989 121.223 0.004 0.000 3.717 221 L HA -0.266 4.074 4.340 -0.001 0.000 0.414 221 L C 1.597 178.470 176.870 0.004 0.000 1.228 221 L CA 0.850 55.693 54.840 0.004 0.000 0.918 221 L CB -1.645 40.416 42.059 0.005 0.000 1.865 221 L HN 1.672 nan 8.230 nan 0.000 0.922 222 G N -1.623 107.179 108.800 0.004 0.000 2.454 222 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.225 222 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.225 222 G C 0.235 175.136 174.900 0.003 0.000 1.138 222 G CA 0.395 45.497 45.100 0.004 0.000 0.667 222 G HN 0.637 nan 8.290 nan 0.000 0.512 223 V N 2.628 122.543 119.914 0.002 0.000 2.649 223 V HA 0.669 4.788 4.120 -0.001 0.000 0.292 223 V C 0.298 176.391 176.094 -0.002 0.000 1.055 223 V CA 0.951 63.250 62.300 -0.001 0.000 1.023 223 V CB 1.481 33.303 31.823 -0.001 0.000 0.992 223 V HN 0.536 nan 8.190 nan 0.000 0.480 224 T N 5.822 120.374 114.554 -0.005 0.000 2.797 224 T HA 0.656 5.005 4.350 -0.001 0.000 0.279 224 T C 0.201 174.897 174.700 -0.007 0.000 0.991 224 T CA 0.215 62.312 62.100 -0.004 0.000 0.979 224 T CB 1.355 70.221 68.868 -0.004 0.000 0.943 224 T HN 1.102 nan 8.240 nan 0.000 0.444 225 G N 1.014 109.812 108.800 -0.004 0.000 2.522 225 G HA2 0.724 4.684 3.960 -0.001 0.000 0.304 225 G HA3 0.724 4.684 3.960 -0.001 0.000 0.304 225 G C -0.944 173.954 174.900 -0.003 0.000 1.210 225 G CA -0.665 44.433 45.100 -0.004 0.000 0.960 225 G HN 0.976 nan 8.290 nan 0.000 0.497 226 A N -0.525 122.293 122.820 -0.003 0.000 2.556 226 A HA 0.933 5.252 4.320 -0.001 0.000 0.294 226 A C -0.269 177.318 177.584 0.006 0.000 1.091 226 A CA -0.382 51.655 52.037 0.000 0.000 0.704 226 A CB 1.777 20.772 19.000 -0.008 0.000 1.300 226 A HN 1.451 nan 8.150 nan 0.000 0.406 227 T N -0.796 113.767 114.554 0.015 0.000 2.933 227 T HA 0.569 4.919 4.350 -0.001 0.000 0.305 227 T C -1.402 173.319 174.700 0.035 0.000 1.092 227 T CA -0.647 61.467 62.100 0.022 0.000 1.008 227 T CB 1.764 70.647 68.868 0.026 0.000 1.102 227 T HN 0.546 nan 8.240 nan 0.000 0.469 228 D N 1.753 122.176 120.400 0.039 0.000 2.277 228 D HA 0.269 4.909 4.640 -0.001 0.000 0.249 228 D C 1.012 177.356 176.300 0.074 0.000 1.134 228 D CA -0.183 53.852 54.000 0.058 0.000 0.863 228 D CB 1.620 42.450 40.800 0.049 0.000 1.143 228 D HN 0.774 nan 8.370 nan 0.000 0.458 229 T N -0.560 114.064 114.554 0.116 0.000 3.134 229 T HA 0.050 4.399 4.350 -0.001 0.000 0.260 229 T C 1.351 176.148 174.700 0.161 0.000 1.027 229 T CA 0.191 62.378 62.100 0.145 0.000 0.913 229 T CB -0.110 68.890 68.868 0.219 0.000 1.046 229 T HN 0.221 nan 8.240 nan 0.000 0.553 230 S N 1.142 116.934 115.700 0.153 0.000 2.470 230 S HA 0.102 4.572 4.470 -0.001 0.000 0.222 230 S C 1.103 175.747 174.600 0.073 0.000 1.024 230 S CA 0.057 58.351 58.200 0.156 0.000 0.931 230 S CB -0.647 62.683 63.200 0.216 0.000 0.791 230 S HN 0.683 nan 8.310 nan 0.000 0.513 231 T N 0.299 114.886 114.554 0.055 0.000 2.909 231 T HA 0.708 5.058 4.350 -0.001 0.000 0.286 231 T C 0.677 175.383 174.700 0.010 0.000 1.002 231 T CA -0.337 61.781 62.100 0.030 0.000 1.074 231 T CB 1.350 70.235 68.868 0.028 0.000 0.984 231 T HN 0.306 nan 8.240 nan 0.000 0.495 232 G N 0.791 109.592 108.800 0.002 0.000 2.510 232 G HA2 0.401 4.361 3.960 -0.001 0.000 0.280 232 G HA3 0.401 4.361 3.960 -0.001 0.000 0.280 232 G C 0.973 175.873 174.900 -0.001 0.000 1.386 232 G CA -0.333 44.764 45.100 -0.005 0.000 1.047 232 G HN 0.732 nan 8.290 nan 0.000 0.527 233 T N -0.122 114.431 114.554 -0.003 0.000 2.674 233 T HA -0.080 4.270 4.350 -0.001 0.000 0.265 233 T C 0.699 175.399 174.700 0.000 0.000 1.039 233 T CA 1.008 63.108 62.100 -0.001 0.000 1.150 233 T CB -0.236 68.631 68.868 -0.002 0.000 0.864 233 T HN 0.044 nan 8.240 nan 0.000 0.427 234 L N 2.064 123.286 121.223 -0.001 0.000 2.356 234 L HA 0.407 4.746 4.340 -0.001 0.000 0.264 234 L C -0.432 176.437 176.870 -0.000 0.000 1.029 234 L CA -0.385 54.454 54.840 -0.001 0.000 0.897 234 L CB 1.163 43.221 42.059 -0.001 0.000 1.256 234 L HN 0.062 nan 8.230 nan 0.000 0.444 235 D N 0.977 121.378 120.400 0.001 0.000 2.225 235 D HA 0.158 4.797 4.640 -0.001 0.000 0.248 235 D C 1.323 177.622 176.300 -0.001 0.000 1.096 235 D CA -0.157 53.844 54.000 0.002 0.000 0.863 235 D CB 2.518 43.322 40.800 0.006 0.000 1.156 235 D HN 0.309 nan 8.370 nan 0.000 0.450 236 V N 2.670 122.582 119.914 -0.003 0.000 2.490 236 V HA -0.168 3.952 4.120 -0.001 0.000 0.250 236 V C 2.168 178.255 176.094 -0.012 0.000 1.061 236 V CA 1.674 63.970 62.300 -0.008 0.000 1.064 236 V CB -1.075 30.743 31.823 -0.009 0.000 0.670 236 V HN 0.575 nan 8.190 nan 0.000 0.461 237 A N 1.235 124.050 122.820 -0.009 0.000 2.024 237 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 237 A C 1.958 179.533 177.584 -0.015 0.000 1.164 237 A CA 2.310 54.338 52.037 -0.015 0.000 0.643 237 A CB -1.081 17.916 19.000 -0.005 0.000 0.806 237 A HN 0.709 nan 8.150 nan 0.000 0.451 238 N N -0.561 118.134 118.700 -0.008 0.000 2.331 238 N HA -0.037 4.702 4.740 -0.001 0.000 0.180 238 N C 1.372 176.874 175.510 -0.013 0.000 1.019 238 N CA 1.371 54.416 53.050 -0.008 0.000 0.881 238 N CB -0.007 38.479 38.487 -0.002 0.000 0.972 238 N HN 0.384 nan 8.380 nan 0.000 0.435 239 V N -0.501 119.404 119.914 -0.015 0.000 2.436 239 V HA -0.069 4.051 4.120 -0.001 0.000 0.240 239 V C 2.412 178.490 176.094 -0.026 0.000 1.040 239 V CA 1.681 63.970 62.300 -0.017 0.000 1.052 239 V CB -1.229 30.586 31.823 -0.014 0.000 0.707 239 V HN 0.378 nan 8.190 nan 0.000 0.469 240 T N -1.701 112.836 114.554 -0.029 0.000 2.881 240 T HA -0.139 4.211 4.350 -0.001 0.000 0.270 240 T C 0.695 175.362 174.700 -0.055 0.000 1.068 240 T CA 1.513 63.590 62.100 -0.039 0.000 1.131 240 T CB -0.223 68.622 68.868 -0.037 0.000 0.871 240 T HN 0.441 nan 8.240 nan 0.000 0.479 241 D N 1.909 122.277 120.400 -0.053 0.000 2.462 241 D HA 0.294 4.934 4.640 -0.001 0.000 0.245 241 D C -1.777 174.491 176.300 -0.053 0.000 1.122 241 D CA -2.644 51.315 54.000 -0.069 0.000 0.864 241 D CB 2.246 43.000 40.800 -0.078 0.000 1.098 241 D HN -0.023 nan 8.370 nan 0.000 0.541 242 P HA -0.136 nan 4.420 nan 0.000 0.220 242 P C 1.068 178.343 177.300 -0.042 0.000 1.148 242 P CA 0.683 63.757 63.100 -0.044 0.000 0.803 242 P CB 0.290 31.961 31.700 -0.048 0.000 0.782 243 S N -1.293 114.374 115.700 -0.055 0.000 2.453 243 S HA -0.080 4.390 4.470 -0.001 0.000 0.231 243 S C 1.872 176.461 174.600 -0.019 0.000 1.005 243 S CA 1.337 59.513 58.200 -0.041 0.000 0.949 243 S CB -1.741 61.423 63.200 -0.060 0.000 0.774 243 S HN 0.106 nan 8.310 nan 0.000 0.510 244 T N 3.416 117.958 114.554 -0.021 0.000 2.622 244 T HA 0.016 4.366 4.350 -0.001 0.000 0.266 244 T C 1.684 176.386 174.700 0.003 0.000 1.047 244 T CA 1.683 63.782 62.100 -0.002 0.000 1.159 244 T CB -0.547 68.319 68.868 -0.003 0.000 0.863 244 T HN 0.329 nan 8.240 nan 0.000 0.422 245 L N 0.492 121.713 121.223 -0.004 0.000 2.156 245 L HA 0.046 4.385 4.340 -0.001 0.000 0.208 245 L C 3.046 179.911 176.870 -0.008 0.000 1.095 245 L CA 0.776 55.614 54.840 -0.003 0.000 0.770 245 L CB -0.695 41.362 42.059 -0.003 0.000 0.914 245 L HN 0.260 nan 8.230 nan 0.000 0.439 246 A N 0.496 123.311 122.820 -0.009 0.000 1.883 246 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 246 A C 2.169 179.734 177.584 -0.032 0.000 1.186 246 A CA 1.499 53.531 52.037 -0.008 0.000 0.624 246 A CB -0.666 18.334 19.000 0.000 0.000 0.822 246 A HN 0.380 nan 8.150 nan 0.000 0.444 247 L N -0.870 120.341 121.223 -0.021 0.000 2.395 247 L HA -0.047 4.292 4.340 -0.001 0.000 0.218 247 L C 2.352 179.192 176.870 -0.050 0.000 1.130 247 L CA 0.312 55.128 54.840 -0.040 0.000 0.826 247 L CB -0.300 41.768 42.059 0.016 0.000 0.941 247 L HN 0.449 nan 8.230 nan 0.000 0.451 248 L N 0.185 121.391 121.223 -0.027 0.000 2.109 248 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 248 L C 2.582 179.422 176.870 -0.050 0.000 1.086 248 L CA 1.891 56.716 54.840 -0.024 0.000 0.760 248 L CB -0.629 41.427 42.059 -0.005 0.000 0.910 248 L HN 0.110 nan 8.230 nan 0.000 0.437 249 A N -0.764 122.021 122.820 -0.057 0.000 1.855 249 A HA -0.201 4.119 4.320 -0.001 0.000 0.215 249 A C 2.350 179.857 177.584 -0.129 0.000 1.191 249 A CA 2.480 54.478 52.037 -0.066 0.000 0.613 249 A CB -1.412 17.567 19.000 -0.035 0.000 0.829 249 A HN 0.604 nan 8.150 nan 0.000 0.442 250 T N -2.285 112.128 114.554 -0.235 0.000 2.708 250 T HA -0.022 4.328 4.350 -0.001 0.000 0.266 250 T C 1.967 176.496 174.700 -0.285 0.000 1.037 250 T CA 1.643 63.448 62.100 -0.492 0.000 1.146 250 T CB -1.205 67.065 68.868 -0.996 0.000 0.865 250 T HN 0.486 nan 8.240 nan 0.000 0.435 251 G N 1.381 110.065 108.800 -0.194 0.000 2.475 251 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.220 251 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.220 251 G C 1.864 176.719 174.900 -0.074 0.000 1.125 251 G CA 0.946 45.985 45.100 -0.102 0.000 0.755 251 G HN 0.785 nan 8.290 nan 0.000 0.565 252 A N -0.076 122.696 122.820 -0.080 0.000 1.929 252 A HA 0.194 4.514 4.320 -0.001 0.000 0.216 252 A C 2.587 180.117 177.584 -0.089 0.000 1.176 252 A CA 1.521 53.519 52.037 -0.065 0.000 0.628 252 A CB -0.436 18.530 19.000 -0.056 0.000 0.816 252 A HN 0.230 nan 8.150 nan 0.000 0.444 253 V N 0.124 119.956 119.914 -0.137 0.000 2.255 253 V HA -0.358 3.762 4.120 -0.001 0.000 0.247 253 V C 2.647 178.661 176.094 -0.133 0.000 1.051 253 V CA 2.394 64.559 62.300 -0.224 0.000 1.018 253 V CB -0.751 30.824 31.823 -0.413 0.000 0.641 253 V HN 0.587 nan 8.190 nan 0.000 0.445 254 M N -0.903 118.661 119.600 -0.061 0.000 2.082 254 M HA -0.249 4.231 4.480 -0.001 0.000 0.258 254 M C 2.176 178.464 176.300 -0.020 0.000 1.069 254 M CA 2.130 57.421 55.300 -0.015 0.000 1.102 254 M CB -0.571 32.029 32.600 -0.000 0.000 1.336 254 M HN 0.275 nan 8.290 nan 0.000 0.404 255 I N 0.126 120.679 120.570 -0.029 0.000 2.286 255 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 255 I C 1.680 177.786 176.117 -0.019 0.000 1.115 255 I CA 1.012 62.301 61.300 -0.018 0.000 1.392 255 I CB -0.435 37.554 38.000 -0.018 0.000 1.065 255 I HN 0.365 nan 8.210 nan 0.000 0.418 256 N N 1.003 119.683 118.700 -0.033 0.000 2.461 256 N HA 0.011 4.750 4.740 -0.001 0.000 0.188 256 N C 0.758 176.257 175.510 -0.017 0.000 1.134 256 N CA 0.468 53.502 53.050 -0.027 0.000 0.878 256 N CB 0.181 38.643 38.487 -0.040 0.000 0.972 256 N HN 0.382 nan 8.380 nan 0.000 0.456 257 R N 0.312 120.803 120.500 -0.015 0.000 2.633 257 R HA 0.308 4.648 4.340 -0.001 0.000 0.348 257 R C 0.410 176.715 176.300 0.007 0.000 1.100 257 R CA -0.048 56.054 56.100 0.003 0.000 1.068 257 R CB 0.523 30.829 30.300 0.010 0.000 1.351 257 R HN -0.018 nan 8.270 nan 0.000 0.575 258 A N 0.735 123.557 122.820 0.004 0.000 2.860 258 A HA -0.281 4.039 4.320 -0.001 0.000 0.267 258 A C 1.689 179.280 177.584 0.011 0.000 1.421 258 A CA 1.185 53.227 52.037 0.008 0.000 0.831 258 A CB -2.210 16.796 19.000 0.011 0.000 1.041 258 A HN 0.602 nan 8.150 nan 0.000 0.623 259 S N -1.609 114.097 115.700 0.010 0.000 2.335 259 S HA 0.316 4.786 4.470 -0.001 0.000 0.216 259 S C 2.452 177.062 174.600 0.016 0.000 1.032 259 S CA 1.741 59.950 58.200 0.015 0.000 1.000 259 S CB -0.624 62.584 63.200 0.013 0.000 0.928 259 S HN 2.564 nan 8.310 nan 0.000 0.434 260 G N 0.077 108.884 108.800 0.011 0.000 2.148 260 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.203 260 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.203 260 G C -0.124 174.785 174.900 0.014 0.000 0.993 260 G CA -0.005 45.102 45.100 0.012 0.000 0.661 260 G HN 0.795 nan 8.290 nan 0.000 0.518 261 Q N -0.489 119.322 119.800 0.017 0.000 3.442 261 Q HA 0.181 4.521 4.340 -0.001 0.000 0.146 261 Q C -1.245 174.775 176.000 0.032 0.000 0.976 261 Q CA 0.015 55.830 55.803 0.021 0.000 1.262 261 Q CB 0.193 28.942 28.738 0.018 0.000 1.661 261 Q HN 0.757 nan 8.270 nan 0.000 0.602 262 N N 0.544 119.268 118.700 0.039 0.000 3.116 262 N HA 0.208 4.948 4.740 -0.001 0.000 0.244 262 N C -0.804 174.752 175.510 0.077 0.000 1.485 262 N CA -0.482 52.599 53.050 0.052 0.000 0.884 262 N CB 0.794 39.295 38.487 0.023 0.000 1.415 262 N HN 0.490 nan 8.380 nan 0.000 0.524 263 D N -1.995 118.469 120.400 0.106 0.000 2.328 263 D HA 0.238 4.877 4.640 -0.001 0.000 0.221 263 D C 1.187 177.541 176.300 0.089 0.000 1.072 263 D CA 0.635 54.728 54.000 0.154 0.000 0.850 263 D CB -0.242 40.718 40.800 0.267 0.000 0.922 263 D HN 1.015 nan 8.370 nan 0.000 0.516 264 G N -0.491 108.315 108.800 0.009 0.000 2.195 264 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.224 264 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.224 264 G C 0.491 175.286 174.900 -0.174 0.000 0.990 264 G CA 0.328 45.386 45.100 -0.071 0.000 0.639 264 G HN 0.379 nan 8.290 nan 0.000 0.514 265 L N -0.806 120.313 121.223 -0.173 0.000 2.753 265 L HA 0.579 4.919 4.340 -0.001 0.000 0.238 265 L C 0.452 177.206 176.870 -0.194 0.000 1.028 265 L CA 0.658 55.333 54.840 -0.276 0.000 0.966 265 L CB 1.280 42.985 42.059 -0.589 0.000 1.681 265 L HN 0.104 nan 8.230 nan 0.000 0.511 266 V N 0.462 120.291 119.914 -0.142 0.000 2.555 266 V HA 0.567 4.687 4.120 -0.001 0.000 0.302 266 V C -0.014 176.090 176.094 0.017 0.000 1.038 266 V CA -0.475 61.794 62.300 -0.052 0.000 0.887 266 V CB 1.603 33.419 31.823 -0.013 0.000 0.991 266 V HN 0.319 nan 8.190 nan 0.000 0.434 267 S N 4.755 120.473 115.700 0.030 0.000 2.672 267 S HA 0.410 4.879 4.470 -0.001 0.000 0.276 267 S C 1.070 175.714 174.600 0.073 0.000 1.207 267 S CA -0.490 57.738 58.200 0.047 0.000 1.002 267 S CB 1.475 64.698 63.200 0.038 0.000 0.998 267 S HN 0.708 nan 8.310 nan 0.000 0.542 268 R N -0.103 120.440 120.500 0.072 0.000 2.094 268 R HA -0.128 4.211 4.340 -0.001 0.000 0.239 268 R C 2.105 178.461 176.300 0.092 0.000 1.137 268 R CA 2.199 58.349 56.100 0.084 0.000 0.943 268 R CB -1.273 29.062 30.300 0.059 0.000 0.850 268 R HN 0.847 nan 8.270 nan 0.000 0.433 269 c N -0.332 118.313 118.600 0.075 0.000 2.429 269 c HA -0.042 4.527 4.570 -0.001 0.000 0.277 269 c C 3.051 177.204 174.090 0.104 0.000 1.262 269 c CA 1.237 57.614 56.329 0.080 0.000 1.733 269 c CB -0.918 41.629 42.510 0.061 0.000 2.010 269 c HN 0.613 nan 8.230 nan 0.000 0.483 270 S N 1.083 116.845 115.700 0.102 0.000 2.423 270 S HA -0.136 4.334 4.470 -0.001 0.000 0.231 270 S C 2.084 176.798 174.600 0.189 0.000 1.014 270 S CA 1.775 60.050 58.200 0.125 0.000 0.965 270 S CB -0.348 62.900 63.200 0.080 0.000 0.785 270 S HN 0.795 nan 8.310 nan 0.000 0.495 271 S N 1.018 116.824 115.700 0.177 0.000 2.428 271 S HA 0.112 4.581 4.470 -0.001 0.000 0.230 271 S C 0.662 175.464 174.600 0.337 0.000 1.014 271 S CA 0.045 58.380 58.200 0.225 0.000 0.957 271 S CB -0.814 62.497 63.200 0.186 0.000 0.784 271 S HN 0.503 nan 8.310 nan 0.000 0.499 272 L N 1.967 123.345 121.223 0.259 0.000 2.462 272 L HA 0.450 4.790 4.340 -0.001 0.000 0.272 272 L C -0.403 176.603 176.870 0.227 0.000 1.166 272 L CA -0.189 54.785 54.840 0.223 0.000 0.880 272 L CB -0.077 42.065 42.059 0.139 0.000 1.142 272 L HN 0.363 nan 8.230 nan 0.000 0.473 273 F N 2.640 122.601 119.950 0.019 0.000 2.622 273 F HA 0.591 5.118 4.527 -0.001 0.000 0.318 273 F C 0.513 176.315 175.800 0.004 0.000 1.135 273 F CA 0.334 58.278 58.000 -0.095 0.000 1.015 273 F CB 1.200 40.066 39.000 -0.223 0.000 1.275 273 F HN 0.685 nan 8.300 nan 0.000 0.457 274 G N 4.576 112.978 108.800 -0.663 0.000 2.574 274 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.286 274 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.286 274 G C -0.389 174.398 174.900 -0.189 0.000 1.212 274 G CA 0.369 45.151 45.100 -0.530 0.000 0.979 274 G HN 0.986 nan 8.290 nan 0.000 0.557 275 Q N 0.066 119.789 119.800 -0.129 0.000 2.361 275 Q HA 0.505 4.844 4.340 -0.001 0.000 0.250 275 Q C -0.059 176.065 176.000 0.207 0.000 1.023 275 Q CA -0.594 55.222 55.803 0.022 0.000 0.915 275 Q CB 0.816 29.544 28.738 -0.015 0.000 1.238 275 Q HN 0.534 nan 8.270 nan 0.000 0.451 276 V N 6.869 126.890 119.914 0.179 0.000 2.427 276 V HA -0.018 4.102 4.120 -0.001 0.000 0.268 276 V C 1.335 177.582 176.094 0.256 0.000 1.046 276 V CA -0.161 62.285 62.300 0.243 0.000 0.970 276 V CB 0.555 32.482 31.823 0.173 0.000 1.001 276 V HN 0.890 nan 8.190 nan 0.000 0.476 277 I N 3.004 123.792 120.570 0.363 0.000 2.233 277 I HA 0.001 4.171 4.170 -0.001 0.000 0.243 277 I C 1.067 177.272 176.117 0.147 0.000 1.093 277 I CA 1.387 62.861 61.300 0.290 0.000 1.380 277 I CB -0.150 38.062 38.000 0.354 0.000 1.067 277 I HN 0.726 nan 8.210 nan 0.000 0.413 278 S N -0.999 114.805 115.700 0.173 0.000 2.608 278 S HA 0.271 4.740 4.470 -0.001 0.000 0.285 278 S C 0.134 174.746 174.600 0.020 0.000 1.108 278 S CA -0.104 58.052 58.200 -0.073 0.000 0.858 278 S CB 1.091 63.986 63.200 -0.507 0.000 1.077 278 S HN 0.273 nan 8.310 nan 0.000 0.450 279 T N 0.148 114.667 114.554 -0.057 0.000 3.182 279 T HA 0.267 4.617 4.350 -0.001 0.000 0.277 279 T C 0.819 175.432 174.700 -0.145 0.000 1.013 279 T CA 0.122 62.235 62.100 0.022 0.000 0.900 279 T CB 0.069 68.982 68.868 0.075 0.000 1.098 279 T HN 0.347 nan 8.240 nan 0.000 0.543 280 S N 0.561 116.027 115.700 -0.390 0.000 2.593 280 S HA 0.209 4.678 4.470 -0.001 0.000 0.217 280 S C -0.124 174.118 174.600 -0.596 0.000 0.966 280 S CA -0.503 57.433 58.200 -0.440 0.000 0.914 280 S CB -0.509 62.447 63.200 -0.407 0.000 0.776 280 S HN 0.579 nan 8.310 nan 0.000 0.523 281 Y N 2.320 122.335 120.300 -0.476 0.000 2.526 281 Y HA 0.086 4.636 4.550 -0.000 0.000 0.330 281 Y C 0.837 176.350 175.900 -0.645 0.000 1.156 281 Y CA -0.639 56.987 58.100 -0.790 0.000 1.419 281 Y CB -0.315 37.315 38.460 -1.383 0.000 1.250 281 Y HN 0.220 nan 8.280 nan 0.000 0.540 282 H N 2.469 121.406 119.070 -0.222 0.000 3.220 282 H HA 0.049 4.605 4.556 -0.001 0.000 0.225 282 H C -1.021 174.414 175.328 0.178 0.000 1.869 282 H CA -0.056 55.983 56.048 -0.014 0.000 1.428 282 H CB -0.538 29.231 29.762 0.012 0.000 1.792 282 H HN 0.392 nan 8.280 nan 0.000 0.595 283 W N 1.555 122.959 121.300 0.174 0.000 2.819 283 W HA 0.208 4.868 4.660 -0.000 0.000 0.337 283 W C -0.023 176.565 176.519 0.115 0.000 1.077 283 W CA -1.393 56.034 57.345 0.136 0.000 1.226 283 W CB 0.776 30.317 29.460 0.135 0.000 1.419 283 W HN 0.381 nan 8.180 nan 0.000 0.502 284 N N -0.466 118.423 118.700 0.315 0.000 2.491 284 N HA 0.137 4.876 4.740 -0.001 0.000 0.279 284 N C 0.776 176.419 175.510 0.221 0.000 1.236 284 N CA -0.293 52.889 53.050 0.220 0.000 0.982 284 N CB 0.264 38.832 38.487 0.135 0.000 1.194 284 N HN 0.428 nan 8.380 nan 0.000 0.582 285 H N -1.011 118.116 119.070 0.094 0.000 2.489 285 H HA 0.105 4.661 4.556 -0.000 0.000 0.295 285 H C 1.077 176.453 175.328 0.081 0.000 1.082 285 H CA 1.659 57.774 56.048 0.112 0.000 1.295 285 H CB 0.044 29.861 29.762 0.091 0.000 1.380 285 H HN 0.494 nan 8.280 nan 0.000 0.548 286 L N -0.955 120.246 121.223 -0.038 0.000 2.463 286 L HA 0.008 4.347 4.340 -0.001 0.000 0.219 286 L C 1.560 178.220 176.870 -0.350 0.000 1.088 286 L CA 0.312 55.000 54.840 -0.254 0.000 0.849 286 L CB 0.002 41.936 42.059 -0.208 0.000 1.012 286 L HN 0.156 nan 8.230 nan 0.000 0.468 287 D N 1.007 121.244 120.400 -0.270 0.000 2.221 287 D HA -0.197 4.443 4.640 -0.001 0.000 0.204 287 D C 1.860 177.683 176.300 -0.795 0.000 0.982 287 D CA 1.105 54.837 54.000 -0.446 0.000 0.857 287 D CB 0.086 40.691 40.800 -0.324 0.000 0.934 287 D HN 0.386 nan 8.370 nan 0.000 0.475 288 E N 0.091 119.910 120.200 -0.636 0.000 2.130 288 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 288 E C 1.582 177.810 176.600 -0.620 0.000 0.998 288 E CA 0.820 56.848 56.400 -0.619 0.000 0.806 288 E CB -0.094 29.496 29.700 -0.183 0.000 0.738 288 E HN 0.496 nan 8.360 nan 0.000 0.459 289 I N -1.901 118.223 120.570 -0.743 0.000 3.856 289 I HA 0.290 4.459 4.170 -0.001 0.000 0.333 289 I C 0.012 175.850 176.117 -0.465 0.000 1.525 289 I CA -0.575 60.280 61.300 -0.742 0.000 1.173 289 I CB 0.045 37.259 38.000 -1.310 0.000 1.175 289 I HN -0.130 nan 8.210 nan 0.000 0.424 290 N N 2.054 120.505 118.700 -0.415 0.000 2.725 290 N HA -0.253 4.487 4.740 -0.001 0.000 0.251 290 N C -0.284 175.058 175.510 -0.279 0.000 1.031 290 N CA 0.876 53.762 53.050 -0.273 0.000 0.720 290 N CB -0.771 37.666 38.487 -0.083 0.000 0.930 290 N HN 0.748 nan 8.380 nan 0.000 0.543 291 Q N 0.559 120.136 119.800 -0.372 0.000 2.348 291 Q HA 0.785 5.124 4.340 -0.001 0.000 0.271 291 Q C -0.194 175.601 176.000 -0.342 0.000 1.067 291 Q CA -0.613 54.948 55.803 -0.404 0.000 0.839 291 Q CB 0.940 29.387 28.738 -0.486 0.000 1.354 291 Q HN 0.263 nan 8.270 nan 0.000 0.447 292 L N 4.471 125.452 121.223 -0.403 0.000 2.411 292 L HA -0.188 4.151 4.340 -0.001 0.000 0.718 292 L C -0.752 175.856 176.870 -0.438 0.000 1.181 292 L CA -0.079 54.542 54.840 -0.364 0.000 1.407 292 L CB -1.093 40.821 42.059 -0.242 0.000 2.162 292 L HN 0.923 nan 8.230 nan 0.000 0.965 293 L N 0.545 121.307 121.223 -0.768 0.000 3.762 293 L HA -0.301 4.039 4.340 -0.001 0.000 0.460 293 L C 1.464 177.911 176.870 -0.705 0.000 1.255 293 L CA 1.043 55.161 54.840 -1.202 0.000 0.783 293 L CB -1.994 39.719 42.059 -0.575 0.000 1.600 293 L HN 1.030 nan 8.230 nan 0.000 0.862 294 G N -1.478 106.991 108.800 -0.551 0.000 2.184 294 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.264 294 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.264 294 G C 0.259 175.080 174.900 -0.131 0.000 0.975 294 G CA 0.142 45.144 45.100 -0.164 0.000 0.642 294 G HN 0.407 nan 8.290 nan 0.000 0.536 295 V N 0.586 120.402 119.914 -0.164 0.000 2.555 295 V HA 0.632 4.751 4.120 -0.001 0.000 0.286 295 V C 0.790 176.832 176.094 -0.086 0.000 1.044 295 V CA 0.145 62.383 62.300 -0.103 0.000 1.026 295 V CB 1.105 32.867 31.823 -0.103 0.000 0.981 295 V HN 0.479 nan 8.190 nan 0.000 0.480 296 R N 2.296 122.773 120.500 -0.038 0.000 2.837 296 R HA 0.664 5.004 4.340 -0.001 0.000 0.271 296 R C 0.341 176.660 176.300 0.032 0.000 0.993 296 R CA -0.360 55.741 56.100 0.002 0.000 0.931 296 R CB 1.680 32.002 30.300 0.036 0.000 1.206 296 R HN 0.871 nan 8.270 nan 0.000 0.474 297 G N -0.108 108.730 108.800 0.064 0.000 2.684 297 G HA2 0.305 4.265 3.960 -0.001 0.000 0.255 297 G HA3 0.305 4.265 3.960 -0.001 0.000 0.255 297 G C 0.750 175.685 174.900 0.058 0.000 1.219 297 G CA 0.064 45.199 45.100 0.058 0.000 0.901 297 G HN 0.649 nan 8.290 nan 0.000 0.548 298 A N -0.026 122.813 122.820 0.032 0.000 2.019 298 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 298 A C 1.889 179.478 177.584 0.007 0.000 1.164 298 A CA 1.591 53.638 52.037 0.016 0.000 0.644 298 A CB -0.164 18.835 19.000 -0.001 0.000 0.805 298 A HN 0.538 nan 8.150 nan 0.000 0.449 299 N N -0.544 118.154 118.700 -0.003 0.000 2.205 299 N HA 0.265 5.005 4.740 -0.001 0.000 0.201 299 N C 0.251 175.777 175.510 0.027 0.000 1.128 299 N CA 0.638 53.641 53.050 -0.079 0.000 0.867 299 N CB 0.184 38.525 38.487 -0.243 0.000 0.996 299 N HN 0.399 nan 8.380 nan 0.000 0.503 300 A N 1.009 123.930 122.820 0.169 0.000 2.401 300 A HA 0.336 4.656 4.320 -0.001 0.000 0.259 300 A C 0.264 178.067 177.584 0.365 0.000 1.103 300 A CA -0.235 52.023 52.037 0.368 0.000 0.789 300 A CB 0.541 19.813 19.000 0.455 0.000 1.035 300 A HN 0.051 nan 8.150 nan 0.000 0.491 301 E N 0.649 121.131 120.200 0.470 0.000 2.371 301 E HA 0.283 4.633 4.350 -0.001 0.000 0.257 301 E C -0.479 176.444 176.600 0.538 0.000 1.134 301 E CA -0.247 56.382 56.400 0.382 0.000 0.919 301 E CB 0.506 30.338 29.700 0.219 0.000 1.025 301 E HN 0.610 nan 8.360 nan 0.000 0.438 302 D N 1.304 121.893 120.400 0.315 0.000 2.338 302 D HA 0.089 4.728 4.640 -0.001 0.000 0.255 302 D C -1.901 174.520 176.300 0.201 0.000 1.237 302 D CA -1.985 52.137 54.000 0.202 0.000 0.883 302 D CB 0.914 41.783 40.800 0.114 0.000 1.087 302 D HN 0.063 nan 8.370 nan 0.000 0.485 303 P HA -0.181 nan 4.420 nan 0.000 0.216 303 P C 1.444 178.722 177.300 -0.037 0.000 1.153 303 P CA 0.581 63.522 63.100 -0.266 0.000 0.858 303 P CB 0.310 31.703 31.700 -0.511 0.000 0.789 304 V N -0.319 119.597 119.914 0.003 0.000 2.515 304 V HA -0.201 3.919 4.120 -0.001 0.000 0.250 304 V C 2.392 178.517 176.094 0.052 0.000 1.058 304 V CA 2.073 64.400 62.300 0.046 0.000 1.064 304 V CB -1.629 30.219 31.823 0.042 0.000 0.675 304 V HN 0.101 nan 8.190 nan 0.000 0.461 305 A N -0.216 122.632 122.820 0.047 0.000 1.898 305 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 305 A C 2.396 180.005 177.584 0.042 0.000 1.181 305 A CA 1.802 53.859 52.037 0.033 0.000 0.620 305 A CB -0.627 18.395 19.000 0.036 0.000 0.819 305 A HN 0.295 nan 8.150 nan 0.000 0.442 306 V N 0.525 120.464 119.914 0.042 0.000 2.252 306 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 306 V C 2.458 178.523 176.094 -0.049 0.000 1.056 306 V CA 2.311 64.575 62.300 -0.060 0.000 1.022 306 V CB -0.719 31.046 31.823 -0.097 0.000 0.641 306 V HN 0.585 nan 8.190 nan 0.000 0.445 307 I N -0.675 119.968 120.570 0.122 0.000 2.208 307 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 307 I C 2.761 178.999 176.117 0.201 0.000 1.097 307 I CA 1.760 63.236 61.300 0.293 0.000 1.363 307 I CB -0.484 37.712 38.000 0.328 0.000 1.051 307 I HN 0.234 nan 8.210 nan 0.000 0.413 308 R N 0.527 121.102 120.500 0.126 0.000 2.081 308 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 308 R C 2.280 178.665 176.300 0.143 0.000 1.131 308 R CA 1.989 58.157 56.100 0.113 0.000 0.960 308 R CB -0.246 30.085 30.300 0.050 0.000 0.856 308 R HN 0.279 nan 8.270 nan 0.000 0.436 309 T N -0.103 114.534 114.554 0.138 0.000 2.788 309 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 309 T C 1.579 176.279 174.700 0.001 0.000 1.044 309 T CA 1.285 63.457 62.100 0.119 0.000 1.139 309 T CB -0.376 68.541 68.868 0.081 0.000 0.867 309 T HN 0.430 nan 8.240 nan 0.000 0.454 310 H N 0.399 119.443 119.070 -0.044 0.000 2.395 310 H HA 0.013 4.569 4.556 -0.001 0.000 0.299 310 H C 2.170 177.466 175.328 -0.053 0.000 1.070 310 H CA 1.138 57.156 56.048 -0.051 0.000 1.356 310 H CB -0.045 29.764 29.762 0.078 0.000 1.401 310 H HN 0.165 nan 8.280 nan 0.000 0.524 311 V N 1.609 121.456 119.914 -0.112 0.000 2.515 311 V HA -0.226 3.894 4.120 -0.001 0.000 0.250 311 V C 2.314 178.258 176.094 -0.249 0.000 1.058 311 V CA 1.891 64.103 62.300 -0.146 0.000 1.064 311 V CB -0.672 31.138 31.823 -0.021 0.000 0.675 311 V HN 0.485 nan 8.190 nan 0.000 0.461 312 N N 0.794 119.289 118.700 -0.343 0.000 2.188 312 N HA -0.227 4.513 4.740 -0.001 0.000 0.184 312 N C 1.993 177.302 175.510 -0.335 0.000 1.018 312 N CA 1.663 54.406 53.050 -0.511 0.000 0.858 312 N CB -0.306 37.572 38.487 -1.014 0.000 0.989 312 N HN 0.415 nan 8.380 nan 0.000 0.426 313 R N 0.311 120.629 120.500 -0.304 0.000 2.083 313 R HA -0.114 4.226 4.340 -0.001 0.000 0.237 313 R C 2.017 178.185 176.300 -0.220 0.000 1.137 313 R CA 1.544 57.497 56.100 -0.245 0.000 0.951 313 R CB -0.443 29.669 30.300 -0.313 0.000 0.851 313 R HN 0.318 nan 8.270 nan 0.000 0.434 314 L N 0.978 122.007 121.223 -0.323 0.000 2.012 314 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 314 L C 2.869 179.688 176.870 -0.086 0.000 1.073 314 L CA 1.880 56.624 54.840 -0.160 0.000 0.748 314 L CB -0.660 41.304 42.059 -0.157 0.000 0.891 314 L HN 0.314 nan 8.230 nan 0.000 0.431 315 K N 0.779 121.100 120.400 -0.132 0.000 2.044 315 K HA -0.217 4.103 4.320 -0.001 0.000 0.210 315 K C 2.107 178.655 176.600 -0.086 0.000 1.049 315 K CA 1.584 57.802 56.287 -0.114 0.000 0.927 315 K CB -0.160 32.244 32.500 -0.161 0.000 0.713 315 K HN 0.279 nan 8.250 nan 0.000 0.443 316 L N 0.635 121.802 121.223 -0.093 0.000 2.141 316 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 316 L C 2.366 179.230 176.870 -0.010 0.000 1.094 316 L CA 0.796 55.605 54.840 -0.051 0.000 0.763 316 L CB -0.395 41.634 42.059 -0.050 0.000 0.908 316 L HN 0.268 nan 8.230 nan 0.000 0.437 317 Q N 0.073 119.881 119.800 0.012 0.000 2.435 317 Q HA 0.018 4.357 4.340 -0.001 0.000 0.207 317 Q C 1.537 177.569 176.000 0.054 0.000 0.956 317 Q CA 0.962 56.801 55.803 0.060 0.000 0.917 317 Q CB 0.230 29.045 28.738 0.128 0.000 0.997 317 Q HN 0.616 nan 8.270 nan 0.000 0.497 318 G N 0.140 108.953 108.800 0.022 0.000 2.134 318 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.209 318 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.209 318 G C 0.269 175.175 174.900 0.011 0.000 0.993 318 G CA 0.228 45.332 45.100 0.006 0.000 0.669 318 G HN 0.273 nan 8.290 nan 0.000 0.519 319 V N 0.000 119.944 119.914 0.050 0.000 2.409 319 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 319 V CA 0.000 62.390 62.300 0.151 0.000 1.235 319 V CB 0.000 31.993 31.823 0.284 0.000 1.184 319 V HN 0.000 nan 8.190 nan 0.000 0.556