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 3ppi_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIKQFEGASA IVSGGAGGLG EATVRRLHAD GLGVVIADLA AEKGKALADE DATA SEQUENCE LGNRAEFVST NVTSEDSVLA AIEAANQLGR LRYAVVAHGG FGVAQRIVQR DATA SEQUENCE DGSPADMGGF TKTIDLYLNG TYNVARLVAA SIAAAEPREN GERGALVLTA DATA SEQUENCE SIAGYEGQIG QTAYAAAKAG VIGLTIAAAR DLSSAGIRVN TIAPGTMKTP DATA SEQUENCE IMESVGEEAL AKFAANIPFP KRLGTPDEFA DAAAFLLTNG YINGEVMRLD DATA SEQUENCE GAQRFTPK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.011 0.000 1.109 2 T CA 0.000 62.122 62.100 0.036 0.000 1.349 2 T CB 0.000 68.895 68.868 0.045 0.000 0.612 3 I N 3.007 123.567 120.570 -0.018 0.000 2.906 3 I HA 0.009 4.179 4.170 -0.000 0.000 0.302 3 I C 2.095 178.123 176.117 -0.147 0.000 1.220 3 I CA 0.704 61.898 61.300 -0.177 0.000 1.441 3 I CB -0.347 37.347 38.000 -0.511 0.000 1.336 3 I HN 0.976 nan 8.210 nan 0.000 0.565 4 K N 6.056 126.374 120.400 -0.136 0.000 2.074 4 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 4 K C 1.682 178.258 176.600 -0.041 0.000 1.048 4 K CA 1.914 58.160 56.287 -0.068 0.000 0.926 4 K CB -0.875 31.587 32.500 -0.063 0.000 0.713 4 K HN 0.726 nan 8.250 nan 0.000 0.444 5 Q N -1.041 118.681 119.800 -0.130 0.000 2.297 5 Q HA 0.026 4.366 4.340 -0.000 0.000 0.208 5 Q C 1.534 177.715 176.000 0.300 0.000 0.981 5 Q CA 1.414 57.219 55.803 0.004 0.000 0.876 5 Q CB -0.062 28.605 28.738 -0.119 0.000 0.921 5 Q HN 0.669 nan 8.270 nan 0.000 0.446 6 F N 0.822 120.807 119.950 0.058 0.000 2.727 6 F HA 0.180 4.707 4.527 -0.000 0.000 0.302 6 F C 0.318 176.161 175.800 0.070 0.000 1.097 6 F CA -0.647 57.401 58.000 0.080 0.000 1.330 6 F CB -0.296 38.700 39.000 -0.006 0.000 1.084 6 F HN -0.020 nan 8.300 nan 0.000 0.578 7 E N 0.578 120.908 120.200 0.216 0.000 2.694 7 E HA 0.144 4.494 4.350 -0.000 0.000 0.250 7 E C 1.414 178.079 176.600 0.109 0.000 0.963 7 E CA 0.809 57.284 56.400 0.124 0.000 0.949 7 E CB -0.011 29.737 29.700 0.079 0.000 0.911 7 E HN 0.479 nan 8.360 nan 0.000 0.500 8 G N 2.422 111.270 108.800 0.079 0.000 2.175 8 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.265 8 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.265 8 G C 0.299 175.232 174.900 0.055 0.000 0.979 8 G CA 0.348 45.480 45.100 0.054 0.000 0.663 8 G HN 0.749 nan 8.290 nan 0.000 0.533 9 A N -0.600 122.275 122.820 0.091 0.000 2.281 9 A HA 0.964 5.284 4.320 -0.000 0.000 0.329 9 A C 0.487 178.102 177.584 0.052 0.000 1.122 9 A CA 0.701 52.789 52.037 0.085 0.000 0.850 9 A CB 1.389 20.510 19.000 0.202 0.000 1.207 9 A HN 1.889 nan 8.150 nan 0.000 0.495 10 S N -0.864 114.855 115.700 0.032 0.000 2.667 10 S HA 0.911 5.380 4.470 -0.000 0.000 0.292 10 S C -0.519 174.100 174.600 0.032 0.000 1.126 10 S CA -0.125 58.084 58.200 0.014 0.000 0.881 10 S CB 1.711 64.913 63.200 0.004 0.000 1.132 10 S HN 2.210 nan 8.310 nan 0.000 0.492 11 A N 0.502 123.331 122.820 0.014 0.000 2.515 11 A HA 0.809 5.129 4.320 -0.000 0.000 0.298 11 A C -1.193 176.401 177.584 0.017 0.000 1.059 11 A CA -0.849 51.206 52.037 0.031 0.000 0.698 11 A CB 0.946 19.941 19.000 -0.010 0.000 1.289 11 A HN 0.824 nan 8.150 nan 0.000 0.404 12 I N 1.269 121.854 120.570 0.025 0.000 2.377 12 I HA 0.473 4.643 4.170 -0.000 0.000 0.293 12 I C -0.832 175.312 176.117 0.045 0.000 0.987 12 I CA -0.900 60.413 61.300 0.022 0.000 1.185 12 I CB 2.051 40.056 38.000 0.007 0.000 1.341 12 I HN 0.293 nan 8.210 nan 0.000 0.455 13 V N 5.059 125.005 119.914 0.053 0.000 2.326 13 V HA 0.233 4.353 4.120 -0.000 0.000 0.281 13 V C 0.253 176.401 176.094 0.090 0.000 1.015 13 V CA -0.658 61.691 62.300 0.082 0.000 0.823 13 V CB 1.361 33.237 31.823 0.088 0.000 1.009 13 V HN 0.877 nan 8.190 nan 0.000 0.436 14 S N 3.339 119.108 115.700 0.115 0.000 2.576 14 S HA 0.511 4.981 4.470 -0.000 0.000 0.276 14 S C 1.215 175.914 174.600 0.164 0.000 1.339 14 S CA 0.400 58.685 58.200 0.141 0.000 1.039 14 S CB 1.162 64.490 63.200 0.214 0.000 0.902 14 S HN 2.243 nan 8.310 nan 0.000 0.516 15 G N 1.955 110.848 108.800 0.154 0.000 2.179 15 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.257 15 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.257 15 G C 0.822 175.778 174.900 0.093 0.000 1.010 15 G CA 0.267 45.444 45.100 0.128 0.000 0.736 15 G HN 1.548 nan 8.290 nan 0.000 0.513 16 G N -0.309 108.553 108.800 0.104 0.000 2.598 16 G HA2 0.309 4.269 3.960 -0.000 0.000 0.215 16 G HA3 0.309 4.269 3.960 -0.000 0.000 0.215 16 G C 1.693 176.641 174.900 0.081 0.000 1.131 16 G CA 1.756 46.912 45.100 0.093 0.000 0.785 16 G HN 1.474 nan 8.290 nan 0.000 0.539 17 A N -0.340 122.532 122.820 0.085 0.000 2.067 17 A HA 0.535 4.855 4.320 -0.000 0.000 0.217 17 A C 1.337 178.927 177.584 0.008 0.000 1.156 17 A CA 1.291 53.352 52.037 0.041 0.000 0.683 17 A CB -0.048 18.965 19.000 0.022 0.000 0.808 17 A HN 0.741 nan 8.150 nan 0.000 0.455 18 G N -4.105 104.703 108.800 0.015 0.000 2.684 18 G HA2 0.590 4.550 3.960 -0.000 0.000 0.290 18 G HA3 0.590 4.550 3.960 -0.000 0.000 0.290 18 G C 0.418 175.312 174.900 -0.010 0.000 1.425 18 G CA 0.002 45.101 45.100 -0.002 0.000 0.822 18 G HN 1.429 nan 8.290 nan 0.000 0.482 19 G N -0.600 108.187 108.800 -0.021 0.000 2.611 19 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.301 19 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.301 19 G C 1.404 176.263 174.900 -0.069 0.000 1.233 19 G CA 0.674 45.746 45.100 -0.047 0.000 0.993 19 G HN 1.276 nan 8.290 nan 0.000 0.553 20 L N 1.286 122.410 121.223 -0.166 0.000 2.046 20 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 20 L C 3.318 180.129 176.870 -0.098 0.000 1.077 20 L CA 1.998 56.662 54.840 -0.294 0.000 0.747 20 L CB -1.115 40.425 42.059 -0.863 0.000 0.896 20 L HN 0.744 nan 8.230 nan 0.000 0.432 21 G N -0.310 108.453 108.800 -0.063 0.000 2.418 21 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 21 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 21 G C 1.470 176.409 174.900 0.066 0.000 1.158 21 G CA 0.804 45.932 45.100 0.046 0.000 0.771 21 G HN 0.473 nan 8.290 nan 0.000 0.545 22 E N 0.595 120.817 120.200 0.037 0.000 2.058 22 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 22 E C 2.725 179.356 176.600 0.052 0.000 0.997 22 E CA 1.157 57.579 56.400 0.037 0.000 0.801 22 E CB -0.303 29.406 29.700 0.015 0.000 0.746 22 E HN 0.320 nan 8.360 nan 0.000 0.450 23 A N 0.238 123.095 122.820 0.063 0.000 1.972 23 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 23 A C 2.359 180.013 177.584 0.118 0.000 1.169 23 A CA 1.957 54.045 52.037 0.086 0.000 0.635 23 A CB -0.839 18.220 19.000 0.099 0.000 0.810 23 A HN 0.368 nan 8.150 nan 0.000 0.446 24 T N -0.387 114.259 114.554 0.154 0.000 2.737 24 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 24 T C 1.896 176.658 174.700 0.102 0.000 1.038 24 T CA 1.461 63.656 62.100 0.160 0.000 1.144 24 T CB -0.455 68.552 68.868 0.232 0.000 0.866 24 T HN 0.153 nan 8.240 nan 0.000 0.434 25 V N 1.688 121.655 119.914 0.089 0.000 2.282 25 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 25 V C 2.637 178.781 176.094 0.083 0.000 1.057 25 V CA 1.800 64.143 62.300 0.071 0.000 1.032 25 V CB -0.574 31.281 31.823 0.053 0.000 0.645 25 V HN 0.402 nan 8.190 nan 0.000 0.447 26 R N -0.533 120.011 120.500 0.074 0.000 2.075 26 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 26 R C 2.500 178.872 176.300 0.120 0.000 1.126 26 R CA 1.497 57.648 56.100 0.084 0.000 0.963 26 R CB -0.365 29.970 30.300 0.058 0.000 0.858 26 R HN 0.332 nan 8.270 nan 0.000 0.435 27 R N 1.418 121.979 120.500 0.102 0.000 2.066 27 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 27 R C 2.005 178.367 176.300 0.104 0.000 1.131 27 R CA 1.479 57.639 56.100 0.101 0.000 0.955 27 R CB -0.729 29.628 30.300 0.095 0.000 0.851 27 R HN 0.173 nan 8.270 nan 0.000 0.432 28 L N -0.076 121.191 121.223 0.073 0.000 2.046 28 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 28 L C 2.706 179.588 176.870 0.020 0.000 1.077 28 L CA 1.814 56.648 54.840 -0.009 0.000 0.747 28 L CB -0.893 41.106 42.059 -0.100 0.000 0.896 28 L HN 0.458 nan 8.230 nan 0.000 0.432 29 H N 0.570 119.634 119.070 -0.010 0.000 2.321 29 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 29 H C 2.115 177.464 175.328 0.034 0.000 1.087 29 H CA 1.653 57.705 56.048 0.007 0.000 1.319 29 H CB 0.343 30.115 29.762 0.015 0.000 1.379 29 H HN 0.314 nan 8.280 nan 0.000 0.501 30 A N 0.687 123.572 122.820 0.108 0.000 1.972 30 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 30 A C 1.795 179.399 177.584 0.034 0.000 1.169 30 A CA 1.778 53.851 52.037 0.060 0.000 0.635 30 A CB -0.233 18.826 19.000 0.099 0.000 0.810 30 A HN 0.424 nan 8.150 nan 0.000 0.446 31 D N -1.669 118.783 120.400 0.086 0.000 2.340 31 D HA 0.287 4.927 4.640 -0.000 0.000 0.220 31 D C 1.316 177.734 176.300 0.197 0.000 1.039 31 D CA 1.137 55.239 54.000 0.169 0.000 0.866 31 D CB 0.255 41.260 40.800 0.341 0.000 0.913 31 D HN 0.595 nan 8.370 nan 0.000 0.523 32 G N 0.135 108.963 108.800 0.048 0.000 2.184 32 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 32 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 32 G C 0.198 175.095 174.900 -0.005 0.000 0.995 32 G CA -0.410 44.698 45.100 0.015 0.000 0.651 32 G HN 0.288 nan 8.290 nan 0.000 0.511 33 L N 1.530 122.712 121.223 -0.069 0.000 2.397 33 L HA 0.563 4.903 4.340 -0.000 0.000 0.271 33 L C 1.492 178.330 176.870 -0.053 0.000 1.148 33 L CA -0.116 54.651 54.840 -0.121 0.000 0.825 33 L CB 0.993 42.855 42.059 -0.328 0.000 1.117 33 L HN 0.199 nan 8.230 nan 0.000 0.456 34 G N 2.532 111.325 108.800 -0.012 0.000 2.365 34 G HA2 0.402 4.362 3.960 -0.000 0.000 0.249 34 G HA3 0.402 4.362 3.960 -0.000 0.000 0.249 34 G C -0.572 174.349 174.900 0.035 0.000 1.288 34 G CA -0.237 44.882 45.100 0.033 0.000 0.887 34 G HN 0.331 nan 8.290 nan 0.000 0.524 35 V N 2.962 122.923 119.914 0.079 0.000 2.588 35 V HA 0.343 4.463 4.120 -0.000 0.000 0.304 35 V C -0.083 176.039 176.094 0.047 0.000 1.042 35 V CA -0.804 61.530 62.300 0.057 0.000 0.877 35 V CB 1.942 33.812 31.823 0.077 0.000 0.996 35 V HN 0.534 nan 8.190 nan 0.000 0.425 36 V N 5.860 125.790 119.914 0.026 0.000 2.370 36 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 36 V C 0.013 176.123 176.094 0.027 0.000 1.029 36 V CA -0.325 61.982 62.300 0.011 0.000 0.870 36 V CB 1.543 33.353 31.823 -0.022 0.000 0.984 36 V HN 0.699 nan 8.190 nan 0.000 0.451 37 I N 5.007 125.611 120.570 0.057 0.000 2.294 37 I HA 0.403 4.573 4.170 -0.000 0.000 0.295 37 I C 0.713 176.872 176.117 0.071 0.000 1.098 37 I CA 0.266 61.637 61.300 0.119 0.000 1.277 37 I CB 0.859 38.996 38.000 0.229 0.000 1.434 37 I HN 0.664 nan 8.210 nan 0.000 0.498 38 A N 6.005 128.845 122.820 0.034 0.000 2.341 38 A HA 0.596 4.916 4.320 -0.000 0.000 0.326 38 A C -0.548 177.059 177.584 0.040 0.000 1.402 38 A CA -0.240 51.773 52.037 -0.039 0.000 0.957 38 A CB 0.267 19.244 19.000 -0.039 0.000 1.151 38 A HN 0.655 nan 8.150 nan 0.000 0.533 39 D N 1.785 122.236 120.400 0.085 0.000 2.648 39 D HA 0.221 4.861 4.640 -0.000 0.000 0.244 39 D C 0.289 176.725 176.300 0.227 0.000 1.244 39 D CA -0.514 53.591 54.000 0.176 0.000 0.772 39 D CB 1.438 42.390 40.800 0.254 0.000 1.379 39 D HN 0.266 nan 8.370 nan 0.000 0.428 40 L N 0.747 122.058 121.223 0.147 0.000 2.418 40 L HA 0.205 4.545 4.340 -0.000 0.000 0.218 40 L C 1.367 178.326 176.870 0.148 0.000 1.125 40 L CA 0.401 55.324 54.840 0.138 0.000 0.835 40 L CB -0.006 42.088 42.059 0.058 0.000 0.953 40 L HN 0.360 nan 8.230 nan 0.000 0.454 41 A N 0.391 123.276 122.820 0.110 0.000 2.899 41 A HA 0.398 4.718 4.320 -0.000 0.000 0.287 41 A C 1.503 178.998 177.584 -0.149 0.000 1.715 41 A CA 0.514 52.551 52.037 -0.000 0.000 1.393 41 A CB -0.061 18.930 19.000 -0.015 0.000 1.070 41 A HN 0.334 nan 8.150 nan 0.000 0.587 42 A N 1.852 124.588 122.820 -0.139 0.000 1.930 42 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 42 A C 1.832 179.095 177.584 -0.535 0.000 1.175 42 A CA 1.847 53.641 52.037 -0.406 0.000 0.627 42 A CB -0.233 18.755 19.000 -0.021 0.000 0.815 42 A HN 0.661 nan 8.150 nan 0.000 0.443 43 E N -0.025 120.009 120.200 -0.277 0.000 2.046 43 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 43 E C 2.025 178.479 176.600 -0.242 0.000 0.982 43 E CA 1.273 57.543 56.400 -0.217 0.000 0.800 43 E CB -0.193 29.433 29.700 -0.124 0.000 0.756 43 E HN 0.554 nan 8.360 nan 0.000 0.449 44 K N 0.043 120.313 120.400 -0.218 0.000 2.057 44 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 44 K C 2.155 178.608 176.600 -0.245 0.000 1.049 44 K CA 1.300 57.480 56.287 -0.179 0.000 0.931 44 K CB -0.384 32.046 32.500 -0.116 0.000 0.714 44 K HN 0.253 nan 8.250 nan 0.000 0.440 45 G N 0.787 109.325 108.800 -0.437 0.000 2.421 45 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 45 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 45 G C 1.747 176.354 174.900 -0.489 0.000 1.171 45 G CA 1.598 46.383 45.100 -0.524 0.000 0.775 45 G HN 0.410 nan 8.290 nan 0.000 0.543 46 K N 0.886 120.873 120.400 -0.690 0.000 2.026 46 K HA 0.294 4.614 4.320 -0.000 0.000 0.208 46 K C 2.798 179.312 176.600 -0.142 0.000 1.048 46 K CA 1.879 57.993 56.287 -0.287 0.000 0.929 46 K CB -1.127 31.230 32.500 -0.238 0.000 0.713 46 K HN 0.580 nan 8.250 nan 0.000 0.439 47 A N 0.551 123.277 122.820 -0.157 0.000 1.902 47 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 47 A C 2.417 179.956 177.584 -0.076 0.000 1.181 47 A CA 1.768 53.747 52.037 -0.096 0.000 0.623 47 A CB -0.447 18.497 19.000 -0.092 0.000 0.818 47 A HN 0.539 nan 8.150 nan 0.000 0.443 48 L N -0.233 120.939 121.223 -0.084 0.000 2.017 48 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 48 L C 2.727 179.562 176.870 -0.058 0.000 1.073 48 L CA 2.254 57.056 54.840 -0.062 0.000 0.745 48 L CB -0.882 41.149 42.059 -0.047 0.000 0.894 48 L HN 0.345 nan 8.230 nan 0.000 0.432 49 A N -0.818 121.987 122.820 -0.025 0.000 1.908 49 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 49 A C 1.979 179.549 177.584 -0.023 0.000 1.181 49 A CA 2.035 54.070 52.037 -0.003 0.000 0.627 49 A CB -0.851 18.198 19.000 0.082 0.000 0.818 49 A HN 0.557 nan 8.150 nan 0.000 0.445 50 D N -0.836 119.550 120.400 -0.022 0.000 2.117 50 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 50 D C 1.903 178.186 176.300 -0.029 0.000 0.982 50 D CA 1.324 55.313 54.000 -0.018 0.000 0.828 50 D CB -0.379 40.410 40.800 -0.019 0.000 0.967 50 D HN 0.736 nan 8.370 nan 0.000 0.464 51 E N 0.484 120.658 120.200 -0.043 0.000 2.058 51 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 51 E C 2.138 178.702 176.600 -0.060 0.000 0.997 51 E CA 0.699 57.073 56.400 -0.043 0.000 0.801 51 E CB -0.068 29.604 29.700 -0.047 0.000 0.746 51 E HN 0.225 nan 8.360 nan 0.000 0.450 52 L N -0.292 120.857 121.223 -0.123 0.000 2.217 52 L HA 0.084 4.424 4.340 -0.000 0.000 0.211 52 L C 1.452 178.256 176.870 -0.109 0.000 1.107 52 L CA 0.591 55.282 54.840 -0.249 0.000 0.783 52 L CB -0.446 41.249 42.059 -0.606 0.000 0.919 52 L HN 0.436 nan 8.230 nan 0.000 0.442 53 G N -0.401 108.377 108.800 -0.037 0.000 2.500 53 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.209 53 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.209 53 G C 0.013 174.952 174.900 0.065 0.000 1.283 53 G CA -0.070 45.053 45.100 0.039 0.000 0.960 53 G HN 0.043 nan 8.290 nan 0.000 0.528 54 N N 0.160 118.909 118.700 0.081 0.000 2.364 54 N HA -0.045 4.695 4.740 -0.000 0.000 0.183 54 N C 2.046 177.610 175.510 0.088 0.000 1.022 54 N CA 1.178 54.270 53.050 0.070 0.000 0.883 54 N CB -0.151 38.369 38.487 0.056 0.000 0.965 54 N HN 0.523 nan 8.380 nan 0.000 0.438 55 R N -0.316 120.275 120.500 0.152 0.000 2.334 55 R HA 0.346 4.686 4.340 -0.000 0.000 0.220 55 R C -0.218 176.204 176.300 0.203 0.000 0.917 55 R CA -0.053 56.145 56.100 0.164 0.000 1.073 55 R CB 0.562 30.949 30.300 0.145 0.000 1.056 55 R HN -0.001 nan 8.270 nan 0.000 0.506 56 A N 1.201 124.098 122.820 0.128 0.000 2.343 56 A HA 0.475 4.795 4.320 -0.000 0.000 0.308 56 A C -0.832 176.781 177.584 0.048 0.000 1.092 56 A CA -0.683 51.390 52.037 0.059 0.000 0.751 56 A CB 1.416 20.367 19.000 -0.083 0.000 1.203 56 A HN -0.050 nan 8.150 nan 0.000 0.452 57 E N 1.150 121.383 120.200 0.055 0.000 2.248 57 E HA 0.375 4.725 4.350 -0.000 0.000 0.267 57 E C -1.738 174.919 176.600 0.095 0.000 0.877 57 E CA -0.424 56.014 56.400 0.063 0.000 0.759 57 E CB 2.380 32.096 29.700 0.027 0.000 1.182 57 E HN 0.546 nan 8.360 nan 0.000 0.418 58 F N 2.648 122.592 119.950 -0.010 0.000 2.404 58 F HA 0.388 4.915 4.527 -0.000 0.000 0.345 58 F C -0.801 174.994 175.800 -0.009 0.000 1.110 58 F CA -0.558 57.436 58.000 -0.010 0.000 1.130 58 F CB 0.768 39.760 39.000 -0.013 0.000 1.129 58 F HN 0.076 nan 8.300 nan 0.000 0.500 59 V N 5.391 124.660 119.914 -1.075 0.000 2.525 59 V HA 0.227 4.346 4.120 -0.000 0.000 0.299 59 V C -0.269 175.113 176.094 -1.186 0.000 1.034 59 V CA -1.022 60.726 62.300 -0.920 0.000 0.863 59 V CB 1.404 32.991 31.823 -0.392 0.000 0.999 59 V HN 0.850 nan 8.190 nan 0.000 0.423 60 S N 3.981 119.098 115.700 -0.972 0.000 2.509 60 S HA 0.276 4.746 4.470 -0.000 0.000 0.287 60 S C 0.143 174.616 174.600 -0.211 0.000 1.248 60 S CA 0.168 58.148 58.200 -0.367 0.000 1.089 60 S CB -0.172 63.012 63.200 -0.026 0.000 0.900 60 S HN 0.841 nan 8.310 nan 0.000 0.496 61 T N 5.974 120.446 114.554 -0.136 0.000 2.881 61 T HA 0.274 4.624 4.350 -0.000 0.000 0.291 61 T C -0.572 174.081 174.700 -0.078 0.000 0.990 61 T CA -0.802 61.231 62.100 -0.112 0.000 0.976 61 T CB 0.908 69.702 68.868 -0.122 0.000 0.970 61 T HN 0.619 nan 8.240 nan 0.000 0.438 62 N N 3.054 121.707 118.700 -0.078 0.000 2.420 62 N HA 0.105 4.845 4.740 -0.000 0.000 0.249 62 N C 1.542 176.979 175.510 -0.122 0.000 1.033 62 N CA -0.539 52.458 53.050 -0.089 0.000 0.944 62 N CB 1.383 39.832 38.487 -0.063 0.000 1.113 62 N HN 0.496 nan 8.380 nan 0.000 0.502 63 V N 1.800 121.596 119.914 -0.196 0.000 2.828 63 V HA -0.144 3.975 4.120 -0.000 0.000 0.260 63 V C 1.684 177.685 176.094 -0.154 0.000 1.101 63 V CA 2.162 64.319 62.300 -0.238 0.000 1.123 63 V CB -1.540 29.965 31.823 -0.530 0.000 0.704 63 V HN 0.765 nan 8.190 nan 0.000 0.493 64 T N -2.684 111.797 114.554 -0.121 0.000 3.107 64 T HA 0.186 4.536 4.350 -0.000 0.000 0.249 64 T C 0.878 175.551 174.700 -0.045 0.000 1.096 64 T CA 0.613 62.673 62.100 -0.067 0.000 1.012 64 T CB -0.125 68.710 68.868 -0.056 0.000 0.977 64 T HN 0.576 nan 8.240 nan 0.000 0.527 65 S N 0.776 116.443 115.700 -0.054 0.000 2.429 65 S HA 0.292 4.762 4.470 -0.000 0.000 0.302 65 S C 1.006 175.583 174.600 -0.039 0.000 1.115 65 S CA -0.692 57.484 58.200 -0.040 0.000 1.095 65 S CB 1.510 64.685 63.200 -0.042 0.000 0.987 65 S HN 0.491 nan 8.310 nan 0.000 0.474 66 E N 3.444 123.628 120.200 -0.027 0.000 2.038 66 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 66 E C 0.620 177.200 176.600 -0.033 0.000 1.000 66 E CA 1.834 58.218 56.400 -0.027 0.000 0.803 66 E CB -0.086 29.604 29.700 -0.016 0.000 0.750 66 E HN 0.780 nan 8.360 nan 0.000 0.448 67 D N -0.077 120.304 120.400 -0.031 0.000 2.144 67 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 67 D C 2.000 178.273 176.300 -0.044 0.000 0.984 67 D CA 1.056 55.036 54.000 -0.033 0.000 0.834 67 D CB -0.425 40.358 40.800 -0.028 0.000 0.955 67 D HN 0.082 nan 8.370 nan 0.000 0.465 68 S N -0.265 115.405 115.700 -0.049 0.000 2.356 68 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 68 S C 2.112 176.669 174.600 -0.073 0.000 1.032 68 S CA 0.858 59.020 58.200 -0.063 0.000 1.005 68 S CB -0.176 62.986 63.200 -0.065 0.000 0.867 68 S HN 0.034 nan 8.310 nan 0.000 0.449 69 V N 2.122 121.997 119.914 -0.066 0.000 2.427 69 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 69 V C 2.334 178.392 176.094 -0.059 0.000 1.051 69 V CA 1.514 63.774 62.300 -0.065 0.000 1.048 69 V CB -0.679 31.108 31.823 -0.059 0.000 0.666 69 V HN 0.460 nan 8.190 nan 0.000 0.456 70 L N 0.197 121.389 121.223 -0.051 0.000 2.127 70 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 70 L C 2.692 179.531 176.870 -0.050 0.000 1.089 70 L CA 1.524 56.336 54.840 -0.046 0.000 0.757 70 L CB -0.740 41.296 42.059 -0.039 0.000 0.899 70 L HN 0.376 nan 8.230 nan 0.000 0.434 71 A N -0.076 122.709 122.820 -0.058 0.000 1.930 71 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 71 A C 2.542 180.080 177.584 -0.077 0.000 1.175 71 A CA 1.530 53.529 52.037 -0.065 0.000 0.627 71 A CB -0.581 18.376 19.000 -0.072 0.000 0.815 71 A HN 0.390 nan 8.150 nan 0.000 0.443 72 A N 0.005 122.773 122.820 -0.086 0.000 1.902 72 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 72 A C 2.094 179.640 177.584 -0.063 0.000 1.181 72 A CA 1.502 53.486 52.037 -0.089 0.000 0.623 72 A CB -0.579 18.366 19.000 -0.091 0.000 0.818 72 A HN 0.495 nan 8.150 nan 0.000 0.443 73 I N -0.382 120.156 120.570 -0.054 0.000 2.226 73 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 73 I C 2.442 178.534 176.117 -0.041 0.000 1.100 73 I CA 1.159 62.432 61.300 -0.045 0.000 1.374 73 I CB -0.336 37.637 38.000 -0.045 0.000 1.057 73 I HN 0.280 nan 8.210 nan 0.000 0.413 74 E N 1.044 121.220 120.200 -0.042 0.000 2.058 74 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 74 E C 2.357 178.937 176.600 -0.034 0.000 0.997 74 E CA 1.582 57.961 56.400 -0.036 0.000 0.801 74 E CB -0.400 29.279 29.700 -0.035 0.000 0.746 74 E HN 0.516 nan 8.360 nan 0.000 0.450 75 A N 1.551 124.346 122.820 -0.042 0.000 1.902 75 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 75 A C 2.448 180.016 177.584 -0.026 0.000 1.181 75 A CA 2.241 54.256 52.037 -0.037 0.000 0.623 75 A CB -0.634 18.333 19.000 -0.056 0.000 0.818 75 A HN 0.278 nan 8.150 nan 0.000 0.443 76 A N 0.019 122.822 122.820 -0.029 0.000 1.933 76 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 76 A C 1.832 179.406 177.584 -0.017 0.000 1.175 76 A CA 1.649 53.674 52.037 -0.020 0.000 0.628 76 A CB -0.566 18.420 19.000 -0.023 0.000 0.814 76 A HN 0.543 nan 8.150 nan 0.000 0.444 77 N N -0.336 118.350 118.700 -0.022 0.000 2.515 77 N HA -0.062 4.678 4.740 -0.000 0.000 0.185 77 N C 1.133 176.635 175.510 -0.013 0.000 1.109 77 N CA 0.576 53.614 53.050 -0.020 0.000 0.903 77 N CB 0.014 38.486 38.487 -0.025 0.000 0.969 77 N HN 0.454 nan 8.380 nan 0.000 0.450 78 Q N 0.003 119.796 119.800 -0.011 0.000 2.398 78 Q HA 0.177 4.517 4.340 -0.000 0.000 0.204 78 Q C 1.802 177.803 176.000 0.002 0.000 0.932 78 Q CA 0.268 56.068 55.803 -0.005 0.000 0.916 78 Q CB 0.198 28.933 28.738 -0.005 0.000 1.024 78 Q HN 0.408 nan 8.270 nan 0.000 0.504 79 L N -1.180 120.045 121.223 0.004 0.000 2.554 79 L HA 0.312 4.652 4.340 -0.000 0.000 0.225 79 L C 0.943 177.820 176.870 0.012 0.000 1.104 79 L CA 0.361 55.209 54.840 0.013 0.000 0.866 79 L CB 0.387 42.458 42.059 0.020 0.000 1.047 79 L HN 0.184 nan 8.230 nan 0.000 0.468 80 G N -0.438 108.365 108.800 0.005 0.000 2.333 80 G HA2 0.169 4.129 3.960 -0.000 0.000 0.288 80 G HA3 0.169 4.129 3.960 -0.000 0.000 0.288 80 G C -1.799 173.099 174.900 -0.004 0.000 1.286 80 G CA -0.914 44.190 45.100 0.007 0.000 0.865 80 G HN -0.145 nan 8.290 nan 0.000 0.506 81 R N 0.150 120.646 120.500 -0.007 0.000 2.216 81 R HA 0.571 4.911 4.340 -0.000 0.000 0.332 81 R C -0.033 176.239 176.300 -0.047 0.000 1.056 81 R CA -0.998 55.086 56.100 -0.027 0.000 0.901 81 R CB 0.434 30.716 30.300 -0.030 0.000 1.039 81 R HN 0.694 nan 8.270 nan 0.000 0.456 82 L N 5.220 126.410 121.223 -0.055 0.000 2.562 82 L HA 0.141 4.481 4.340 -0.000 0.000 0.271 82 L C 0.317 177.099 176.870 -0.147 0.000 1.167 82 L CA 1.180 55.975 54.840 -0.075 0.000 0.917 82 L CB 0.271 42.294 42.059 -0.060 0.000 1.187 82 L HN 0.779 nan 8.230 nan 0.000 0.482 83 R N 3.397 123.746 120.500 -0.251 0.000 2.517 83 R HA 0.228 4.568 4.340 -0.000 0.000 0.265 83 R C -0.921 174.911 176.300 -0.781 0.000 0.921 83 R CA -0.181 55.583 56.100 -0.560 0.000 1.054 83 R CB 0.687 30.502 30.300 -0.808 0.000 1.340 83 R HN 0.513 nan 8.270 nan 0.000 0.551 84 Y N -0.260 120.013 120.300 -0.045 0.000 2.534 84 Y HA 0.685 5.235 4.550 -0.000 0.000 0.345 84 Y C -0.494 175.378 175.900 -0.046 0.000 1.031 84 Y CA -1.337 56.733 58.100 -0.049 0.000 1.022 84 Y CB 2.207 40.610 38.460 -0.095 0.000 1.292 84 Y HN -0.098 nan 8.280 nan 0.000 0.459 85 A N 1.220 124.124 122.820 0.141 0.000 2.520 85 A HA 0.850 5.170 4.320 -0.000 0.000 0.298 85 A C -2.023 175.614 177.584 0.090 0.000 1.051 85 A CA -0.761 51.327 52.037 0.086 0.000 0.690 85 A CB 1.360 20.389 19.000 0.048 0.000 1.281 85 A HN 0.475 nan 8.150 nan 0.000 0.402 86 V N 2.067 122.035 119.914 0.090 0.000 2.444 86 V HA 0.395 4.515 4.120 -0.000 0.000 0.294 86 V C -0.412 175.763 176.094 0.135 0.000 1.022 86 V CA -0.552 61.815 62.300 0.112 0.000 0.850 86 V CB 1.565 33.465 31.823 0.128 0.000 0.992 86 V HN 0.658 nan 8.190 nan 0.000 0.426 87 V N 4.574 124.570 119.914 0.137 0.000 2.304 87 V HA 0.526 4.646 4.120 -0.000 0.000 0.262 87 V C 0.871 177.027 176.094 0.104 0.000 1.061 87 V CA 0.279 62.668 62.300 0.149 0.000 0.872 87 V CB 0.812 32.718 31.823 0.139 0.000 1.077 87 V HN 0.999 nan 8.190 nan 0.000 0.480 88 A N 3.569 126.454 122.820 0.109 0.000 2.610 88 A HA 0.296 4.616 4.320 -0.000 0.000 0.291 88 A C 0.665 178.243 177.584 -0.009 0.000 1.116 88 A CA -0.429 51.630 52.037 0.038 0.000 0.963 88 A CB -0.191 18.863 19.000 0.090 0.000 1.220 88 A HN 0.875 nan 8.150 nan 0.000 0.530 89 H N -1.094 118.014 119.070 0.064 0.000 2.607 89 H HA 0.665 5.221 4.556 0.000 0.000 0.367 89 H C 0.244 175.617 175.328 0.076 0.000 1.181 89 H CA 0.393 56.465 56.048 0.040 0.000 1.402 89 H CB 1.067 30.830 29.762 0.002 0.000 1.474 89 H HN 0.241 nan 8.280 nan 0.000 0.596 90 G N -1.052 107.839 108.800 0.152 0.000 2.619 90 G HA2 0.549 4.509 3.960 -0.000 0.000 0.305 90 G HA3 0.549 4.509 3.960 -0.000 0.000 0.305 90 G C -1.096 173.865 174.900 0.102 0.000 1.330 90 G CA -0.409 44.792 45.100 0.170 0.000 0.789 90 G HN 0.950 nan 8.290 nan 0.000 0.487 91 G N -1.757 107.152 108.800 0.180 0.000 2.600 91 G HA2 0.573 4.533 3.960 -0.000 0.000 0.293 91 G HA3 0.573 4.533 3.960 -0.000 0.000 0.293 91 G C -1.789 173.246 174.900 0.225 0.000 1.408 91 G CA -0.751 44.442 45.100 0.154 0.000 0.782 91 G HN 0.930 nan 8.290 nan 0.000 0.482 92 F N 1.168 121.151 119.950 0.055 0.000 2.443 92 F HA 0.634 5.161 4.527 0.000 0.000 0.353 92 F C 0.561 176.391 175.800 0.050 0.000 1.101 92 F CA 0.095 58.118 58.000 0.037 0.000 1.226 92 F CB 1.204 40.215 39.000 0.018 0.000 1.140 92 F HN 0.556 nan 8.300 nan 0.000 0.557 93 G N 4.673 113.073 108.800 -0.667 0.000 2.524 93 G HA2 0.578 4.538 3.960 -0.000 0.000 0.310 93 G HA3 0.578 4.538 3.960 -0.000 0.000 0.310 93 G C -2.048 172.427 174.900 -0.710 0.000 1.279 93 G CA -0.769 44.037 45.100 -0.489 0.000 0.974 93 G HN 0.614 nan 8.290 nan 0.000 0.484 94 V N 1.463 121.153 119.914 -0.374 0.000 2.398 94 V HA 0.613 4.733 4.120 -0.000 0.000 0.286 94 V C 0.858 176.871 176.094 -0.134 0.000 1.026 94 V CA -0.801 61.355 62.300 -0.241 0.000 0.868 94 V CB 1.159 32.931 31.823 -0.086 0.000 0.982 94 V HN 1.102 nan 8.190 nan 0.000 0.443 95 A N 4.767 127.514 122.820 -0.122 0.000 2.511 95 A HA 0.451 4.771 4.320 -0.000 0.000 0.242 95 A C -0.006 177.560 177.584 -0.030 0.000 1.069 95 A CA 0.269 52.262 52.037 -0.074 0.000 0.763 95 A CB 0.181 19.138 19.000 -0.071 0.000 1.001 95 A HN 0.865 nan 8.150 nan 0.000 0.498 96 Q N 1.468 121.266 119.800 -0.004 0.000 2.281 96 Q HA 0.328 4.668 4.340 -0.000 0.000 0.263 96 Q C -0.861 175.154 176.000 0.025 0.000 0.989 96 Q CA -0.539 55.273 55.803 0.015 0.000 0.852 96 Q CB 1.465 30.221 28.738 0.030 0.000 1.337 96 Q HN 0.882 nan 8.270 nan 0.000 0.418 97 R N 2.935 123.445 120.500 0.016 0.000 2.582 97 R HA 0.249 4.589 4.340 -0.000 0.000 0.271 97 R C 1.234 177.545 176.300 0.018 0.000 1.078 97 R CA -0.006 56.104 56.100 0.016 0.000 1.127 97 R CB 0.659 30.963 30.300 0.008 0.000 1.038 97 R HN 0.684 nan 8.270 nan 0.000 0.500 98 I N 0.956 121.536 120.570 0.016 0.000 2.208 98 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 98 I C 0.530 176.644 176.117 -0.004 0.000 1.097 98 I CA 1.375 62.677 61.300 0.003 0.000 1.363 98 I CB 0.082 38.079 38.000 -0.005 0.000 1.051 98 I HN 0.213 nan 8.210 nan 0.000 0.413 99 V N 1.566 121.480 119.914 -0.001 0.000 2.444 99 V HA 0.242 4.362 4.120 -0.000 0.000 0.294 99 V C -0.219 175.876 176.094 0.001 0.000 1.022 99 V CA -0.762 61.537 62.300 -0.002 0.000 0.850 99 V CB 1.544 33.365 31.823 -0.004 0.000 0.992 99 V HN 0.176 nan 8.190 nan 0.000 0.426 100 Q N 2.362 122.163 119.800 0.002 0.000 2.249 100 Q HA 0.469 4.809 4.340 -0.000 0.000 0.226 100 Q C 1.676 177.677 176.000 0.001 0.000 0.983 100 Q CA -0.115 55.689 55.803 0.003 0.000 0.930 100 Q CB 0.823 29.565 28.738 0.005 0.000 1.193 100 Q HN 0.747 nan 8.270 nan 0.000 0.508 101 R N 1.443 121.944 120.500 0.001 0.000 2.103 101 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 101 R C 1.308 177.608 176.300 0.000 0.000 1.142 101 R CA 2.343 58.443 56.100 0.000 0.000 0.960 101 R CB -1.518 28.781 30.300 -0.000 0.000 0.858 101 R HN 0.882 nan 8.270 nan 0.000 0.439 102 D N -2.098 118.303 120.400 0.002 0.000 2.363 102 D HA 0.172 4.812 4.640 -0.000 0.000 0.226 102 D C 1.268 177.569 176.300 0.001 0.000 1.020 102 D CA 0.971 54.972 54.000 0.002 0.000 0.892 102 D CB -0.286 40.516 40.800 0.003 0.000 0.900 102 D HN 0.789 nan 8.370 nan 0.000 0.531 103 G N 0.107 108.908 108.800 0.000 0.000 2.217 103 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 103 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 103 G C 0.400 175.300 174.900 -0.001 0.000 0.990 103 G CA 0.409 45.509 45.100 -0.001 0.000 0.627 103 G HN 0.862 nan 8.290 nan 0.000 0.522 104 S N 1.672 117.373 115.700 0.001 0.000 2.580 104 S HA 0.680 5.150 4.470 -0.000 0.000 0.274 104 S C -1.777 172.823 174.600 -0.000 0.000 1.329 104 S CA -0.731 57.469 58.200 0.001 0.000 1.036 104 S CB 2.256 65.458 63.200 0.003 0.000 0.919 104 S HN 0.376 nan 8.310 nan 0.000 0.515 105 P HA 0.270 nan 4.420 nan 0.000 0.274 105 P C -0.199 177.101 177.300 0.001 0.000 1.237 105 P CA -0.370 62.726 63.100 -0.006 0.000 0.793 105 P CB 0.362 32.053 31.700 -0.014 0.000 0.977 106 A N 2.360 125.182 122.820 0.003 0.000 2.555 106 A HA -0.005 4.315 4.320 -0.000 0.000 0.233 106 A C 0.289 177.887 177.584 0.023 0.000 1.060 106 A CA 0.212 52.261 52.037 0.020 0.000 0.759 106 A CB -0.656 18.362 19.000 0.031 0.000 0.995 106 A HN 0.491 nan 8.150 nan 0.000 0.506 107 D N 2.331 122.755 120.400 0.040 0.000 2.417 107 D HA 0.106 4.746 4.640 -0.000 0.000 0.250 107 D C 1.059 177.401 176.300 0.070 0.000 1.166 107 D CA 0.004 54.032 54.000 0.046 0.000 0.881 107 D CB 0.954 41.783 40.800 0.049 0.000 1.164 107 D HN 0.552 nan 8.370 nan 0.000 0.467 108 M N 2.819 122.452 119.600 0.056 0.000 2.149 108 M HA -0.065 4.415 4.480 -0.000 0.000 0.261 108 M C 1.949 178.330 176.300 0.135 0.000 1.064 108 M CA 1.584 56.932 55.300 0.080 0.000 1.102 108 M CB -0.704 31.922 32.600 0.042 0.000 1.369 108 M HN 0.506 nan 8.290 nan 0.000 0.408 109 G N -1.112 107.745 108.800 0.096 0.000 2.469 109 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 109 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 109 G C 1.530 176.493 174.900 0.105 0.000 1.150 109 G CA 0.912 46.066 45.100 0.090 0.000 0.763 109 G HN 0.634 nan 8.290 nan 0.000 0.561 110 G N 0.146 109.014 108.800 0.113 0.000 2.422 110 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 110 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 110 G C 1.608 176.596 174.900 0.147 0.000 1.146 110 G CA 0.881 46.048 45.100 0.112 0.000 0.769 110 G HN 0.380 nan 8.290 nan 0.000 0.547 111 F N 2.520 122.497 119.950 0.044 0.000 2.113 111 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 111 F C 3.113 178.946 175.800 0.055 0.000 1.103 111 F CA 2.377 60.407 58.000 0.050 0.000 1.248 111 F CB -0.494 38.528 39.000 0.035 0.000 0.999 111 F HN 0.217 nan 8.300 nan 0.000 0.475 112 T N -1.526 113.154 114.554 0.209 0.000 2.867 112 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 112 T C 2.098 176.806 174.700 0.013 0.000 1.057 112 T CA 1.740 63.903 62.100 0.104 0.000 1.136 112 T CB -1.005 67.946 68.868 0.138 0.000 0.874 112 T HN 0.332 nan 8.240 nan 0.000 0.466 113 K N 1.425 121.842 120.400 0.028 0.000 2.057 113 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 113 K C 2.518 179.118 176.600 -0.000 0.000 1.050 113 K CA 1.941 58.238 56.287 0.016 0.000 0.935 113 K CB -1.798 30.724 32.500 0.036 0.000 0.715 113 K HN 0.597 nan 8.250 nan 0.000 0.439 114 T N 1.220 115.774 114.554 0.000 0.000 2.737 114 T HA -0.058 4.292 4.350 -0.000 0.000 0.265 114 T C 1.947 176.666 174.700 0.031 0.000 1.038 114 T CA 1.238 63.383 62.100 0.074 0.000 1.144 114 T CB -0.198 68.702 68.868 0.053 0.000 0.866 114 T HN 0.302 nan 8.240 nan 0.000 0.434 115 I N 2.212 122.680 120.570 -0.170 0.000 2.208 115 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 115 I C 2.145 178.239 176.117 -0.037 0.000 1.097 115 I CA 1.360 62.569 61.300 -0.151 0.000 1.363 115 I CB -1.303 36.563 38.000 -0.224 0.000 1.051 115 I HN 0.188 nan 8.210 nan 0.000 0.413 116 D N 0.400 120.781 120.400 -0.032 0.000 2.123 116 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 116 D C 2.171 178.458 176.300 -0.023 0.000 0.992 116 D CA 1.030 55.020 54.000 -0.016 0.000 0.833 116 D CB -0.235 40.555 40.800 -0.016 0.000 0.954 116 D HN 0.217 nan 8.370 nan 0.000 0.455 117 L N -0.707 120.479 121.223 -0.063 0.000 2.049 117 L HA -0.095 4.245 4.340 -0.000 0.000 0.203 117 L C 1.919 178.757 176.870 -0.054 0.000 1.074 117 L CA 1.579 56.329 54.840 -0.151 0.000 0.749 117 L CB -0.620 41.227 42.059 -0.352 0.000 0.907 117 L HN -0.020 nan 8.230 nan 0.000 0.439 118 Y N -1.837 118.520 120.300 0.095 0.000 2.347 118 Y HA 0.015 4.566 4.550 0.000 0.000 0.294 118 Y C 2.052 177.970 175.900 0.029 0.000 1.117 118 Y CA 1.067 59.196 58.100 0.047 0.000 1.184 118 Y CB -0.197 38.216 38.460 -0.078 0.000 1.047 118 Y HN 0.200 nan 8.280 nan 0.000 0.546 119 L N -0.263 121.048 121.223 0.147 0.000 2.276 119 L HA 0.071 4.411 4.340 -0.000 0.000 0.194 119 L C 1.699 178.630 176.870 0.102 0.000 1.099 119 L CA 1.368 56.259 54.840 0.084 0.000 0.800 119 L CB -0.908 41.159 42.059 0.013 0.000 0.994 119 L HN -0.042 nan 8.230 nan 0.000 0.475 120 N N 0.446 119.187 118.700 0.067 0.000 2.120 120 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 120 N C 1.749 177.323 175.510 0.107 0.000 1.024 120 N CA 1.472 54.567 53.050 0.074 0.000 0.852 120 N CB -0.879 37.626 38.487 0.030 0.000 1.003 120 N HN 0.527 nan 8.380 nan 0.000 0.424 121 G N 0.087 108.936 108.800 0.081 0.000 2.440 121 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 121 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 121 G C 1.624 176.602 174.900 0.130 0.000 1.154 121 G CA 1.484 46.605 45.100 0.035 0.000 0.767 121 G HN 0.273 nan 8.290 nan 0.000 0.552 122 T N -0.331 114.373 114.554 0.250 0.000 2.708 122 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 122 T C 1.996 176.797 174.700 0.168 0.000 1.037 122 T CA 1.352 63.596 62.100 0.240 0.000 1.146 122 T CB -0.322 68.658 68.868 0.186 0.000 0.865 122 T HN 0.337 nan 8.240 nan 0.000 0.435 123 Y N 2.090 122.421 120.300 0.051 0.000 2.242 123 Y HA -0.119 4.431 4.550 -0.000 0.000 0.291 123 Y C 2.453 178.363 175.900 0.016 0.000 1.137 123 Y CA 1.302 59.418 58.100 0.027 0.000 1.181 123 Y CB -0.382 38.088 38.460 0.017 0.000 0.989 123 Y HN 0.136 nan 8.280 nan 0.000 0.527 124 N N -0.253 118.523 118.700 0.127 0.000 2.084 124 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 124 N C 1.761 177.246 175.510 -0.041 0.000 1.030 124 N CA 1.921 54.991 53.050 0.033 0.000 0.849 124 N CB -0.548 37.959 38.487 0.034 0.000 1.012 124 N HN 0.214 nan 8.380 nan 0.000 0.423 125 V N 0.758 120.659 119.914 -0.021 0.000 2.287 125 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 125 V C 2.387 178.445 176.094 -0.059 0.000 1.053 125 V CA 1.933 64.216 62.300 -0.028 0.000 1.027 125 V CB -1.227 30.606 31.823 0.018 0.000 0.646 125 V HN 0.479 nan 8.190 nan 0.000 0.447 126 A N 1.240 124.009 122.820 -0.086 0.000 1.877 126 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 126 A C 2.394 179.854 177.584 -0.207 0.000 1.186 126 A CA 2.120 54.076 52.037 -0.135 0.000 0.620 126 A CB -0.568 18.342 19.000 -0.151 0.000 0.822 126 A HN 0.685 nan 8.150 nan 0.000 0.443 127 R N -0.271 120.038 120.500 -0.318 0.000 2.092 127 R HA 0.012 4.352 4.340 -0.000 0.000 0.231 127 R C 1.822 178.031 176.300 -0.152 0.000 1.119 127 R CA 1.698 57.621 56.100 -0.294 0.000 0.970 127 R CB -0.650 29.427 30.300 -0.371 0.000 0.864 127 R HN 0.447 nan 8.270 nan 0.000 0.440 128 L N 1.024 122.178 121.223 -0.116 0.000 2.095 128 L HA -0.050 4.290 4.340 -0.000 0.000 0.204 128 L C 2.574 179.402 176.870 -0.070 0.000 1.080 128 L CA 0.549 55.343 54.840 -0.077 0.000 0.759 128 L CB -0.237 41.786 42.059 -0.061 0.000 0.914 128 L HN 0.003 nan 8.230 nan 0.000 0.439 129 V N 0.207 120.079 119.914 -0.070 0.000 2.307 129 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 129 V C 2.774 178.826 176.094 -0.070 0.000 1.045 129 V CA 1.804 64.067 62.300 -0.061 0.000 1.024 129 V CB -0.866 30.930 31.823 -0.046 0.000 0.651 129 V HN 0.463 nan 8.190 nan 0.000 0.449 130 A N 0.072 122.843 122.820 -0.081 0.000 1.908 130 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 130 A C 2.431 179.972 177.584 -0.071 0.000 1.181 130 A CA 2.147 54.136 52.037 -0.079 0.000 0.627 130 A CB -0.801 18.144 19.000 -0.092 0.000 0.818 130 A HN 0.582 nan 8.150 nan 0.000 0.445 131 A N -0.780 121.998 122.820 -0.070 0.000 1.940 131 A HA -0.124 4.195 4.320 -0.000 0.000 0.219 131 A C 2.494 180.047 177.584 -0.052 0.000 1.176 131 A CA 2.281 54.284 52.037 -0.056 0.000 0.631 131 A CB -0.888 18.081 19.000 -0.052 0.000 0.814 131 A HN 0.611 nan 8.150 nan 0.000 0.446 132 S N -0.483 115.184 115.700 -0.055 0.000 2.357 132 S HA -0.075 4.395 4.470 -0.000 0.000 0.221 132 S C 1.921 176.484 174.600 -0.062 0.000 1.031 132 S CA 1.245 59.413 58.200 -0.053 0.000 0.982 132 S CB -0.502 62.666 63.200 -0.053 0.000 0.853 132 S HN 0.479 nan 8.310 nan 0.000 0.458 133 I N 1.935 122.460 120.570 -0.074 0.000 2.226 133 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 133 I C 2.793 178.865 176.117 -0.076 0.000 1.100 133 I CA 1.086 62.331 61.300 -0.092 0.000 1.374 133 I CB -0.544 37.389 38.000 -0.112 0.000 1.057 133 I HN 0.383 nan 8.210 nan 0.000 0.413 134 A N 0.697 123.480 122.820 -0.062 0.000 2.076 134 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 134 A C 2.363 179.921 177.584 -0.042 0.000 1.160 134 A CA 1.803 53.810 52.037 -0.049 0.000 0.653 134 A CB -0.595 18.380 19.000 -0.043 0.000 0.801 134 A HN 0.465 nan 8.150 nan 0.000 0.455 135 A N -0.958 121.836 122.820 -0.043 0.000 2.218 135 A HA 0.607 4.927 4.320 -0.000 0.000 0.209 135 A C 1.309 178.871 177.584 -0.037 0.000 1.168 135 A CA 0.689 52.705 52.037 -0.036 0.000 0.804 135 A CB -0.590 18.390 19.000 -0.034 0.000 0.834 135 A HN 0.895 nan 8.150 nan 0.000 0.482 136 A N 0.590 123.381 122.820 -0.048 0.000 2.351 136 A HA 0.472 4.792 4.320 -0.000 0.000 0.257 136 A C -0.034 177.527 177.584 -0.039 0.000 1.087 136 A CA -0.454 51.554 52.037 -0.048 0.000 0.798 136 A CB 0.172 19.130 19.000 -0.070 0.000 1.033 136 A HN 0.334 nan 8.150 nan 0.000 0.488 137 E N 1.941 122.122 120.200 -0.031 0.000 2.376 137 E HA 0.227 4.577 4.350 -0.000 0.000 0.266 137 E C -2.203 174.383 176.600 -0.024 0.000 1.009 137 E CA -1.515 54.872 56.400 -0.023 0.000 0.902 137 E CB 0.021 29.712 29.700 -0.015 0.000 0.972 137 E HN 0.405 nan 8.360 nan 0.000 0.439 138 P HA 0.155 nan 4.420 nan 0.000 0.272 138 P C 0.010 177.306 177.300 -0.007 0.000 1.223 138 P CA -0.408 62.682 63.100 -0.017 0.000 0.784 138 P CB 0.685 32.378 31.700 -0.012 0.000 0.923 139 R N 0.624 121.123 120.500 -0.001 0.000 2.822 139 R HA 0.263 4.603 4.340 -0.000 0.000 0.277 139 R C 2.132 178.436 176.300 0.007 0.000 1.102 139 R CA 0.758 56.862 56.100 0.008 0.000 1.207 139 R CB -1.174 29.138 30.300 0.020 0.000 1.139 139 R HN 0.588 nan 8.270 nan 0.000 0.557 140 E N 0.905 121.109 120.200 0.007 0.000 2.204 140 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 140 E C 0.951 177.555 176.600 0.007 0.000 0.990 140 E CA 1.706 58.110 56.400 0.005 0.000 0.821 140 E CB -0.982 28.720 29.700 0.004 0.000 0.750 140 E HN 0.705 nan 8.360 nan 0.000 0.477 141 N N -0.703 118.003 118.700 0.010 0.000 2.521 141 N HA 0.212 4.952 4.740 -0.000 0.000 0.188 141 N C 1.519 177.039 175.510 0.017 0.000 1.146 141 N CA 1.094 54.153 53.050 0.015 0.000 0.893 141 N CB 0.270 38.768 38.487 0.018 0.000 0.975 141 N HN 0.778 nan 8.380 nan 0.000 0.451 142 G N -0.535 108.272 108.800 0.011 0.000 2.199 142 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 142 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 142 G C -0.270 174.633 174.900 0.004 0.000 0.982 142 G CA 0.261 45.366 45.100 0.008 0.000 0.632 142 G HN 0.629 nan 8.290 nan 0.000 0.529 143 E N 0.339 120.544 120.200 0.009 0.000 2.229 143 E HA 0.557 4.907 4.350 -0.000 0.000 0.283 143 E C 1.497 178.088 176.600 -0.014 0.000 1.030 143 E CA -0.775 55.628 56.400 0.005 0.000 0.836 143 E CB 0.433 30.149 29.700 0.027 0.000 1.068 143 E HN 0.378 nan 8.360 nan 0.000 0.401 144 R N 2.590 123.067 120.500 -0.038 0.000 2.112 144 R HA 0.202 4.542 4.340 -0.000 0.000 0.216 144 R C 0.698 176.909 176.300 -0.148 0.000 1.080 144 R CA 0.690 56.745 56.100 -0.075 0.000 0.996 144 R CB 0.584 30.842 30.300 -0.070 0.000 0.902 144 R HN 0.635 nan 8.270 nan 0.000 0.449 145 G N -0.913 107.803 108.800 -0.140 0.000 2.348 145 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 145 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 145 G C -1.963 172.905 174.900 -0.052 0.000 1.258 145 G CA -0.123 44.819 45.100 -0.263 0.000 0.868 145 G HN 0.249 nan 8.290 nan 0.000 0.488 146 A N -0.960 121.874 122.820 0.024 0.000 2.589 146 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 146 A C -1.474 176.200 177.584 0.150 0.000 1.062 146 A CA -0.486 51.636 52.037 0.142 0.000 0.686 146 A CB 1.144 20.287 19.000 0.238 0.000 1.282 146 A HN 1.066 nan 8.150 nan 0.000 0.404 147 L N 1.201 122.472 121.223 0.079 0.000 2.346 147 L HA 0.745 5.085 4.340 -0.000 0.000 0.274 147 L C -0.880 176.023 176.870 0.054 0.000 1.007 147 L CA -1.183 53.696 54.840 0.064 0.000 0.818 147 L CB 2.083 44.159 42.059 0.027 0.000 1.284 147 L HN 0.439 nan 8.230 nan 0.000 0.424 148 V N 3.925 123.873 119.914 0.056 0.000 2.407 148 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 148 V C 0.068 176.199 176.094 0.062 0.000 1.018 148 V CA -0.434 61.890 62.300 0.041 0.000 0.842 148 V CB 1.735 33.566 31.823 0.014 0.000 0.996 148 V HN 0.505 nan 8.190 nan 0.000 0.426 149 L N 3.502 124.757 121.223 0.054 0.000 2.375 149 L HA 0.669 5.009 4.340 -0.000 0.000 0.268 149 L C 0.270 177.189 176.870 0.082 0.000 1.058 149 L CA -0.359 54.519 54.840 0.064 0.000 0.803 149 L CB 1.549 43.636 42.059 0.046 0.000 1.212 149 L HN 0.500 nan 8.230 nan 0.000 0.451 150 T N 0.868 115.472 114.554 0.084 0.000 2.786 150 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 150 T C 0.193 174.900 174.700 0.011 0.000 0.992 150 T CA -0.367 61.802 62.100 0.115 0.000 0.954 150 T CB 1.938 70.907 68.868 0.168 0.000 0.934 150 T HN 0.758 nan 8.240 nan 0.000 0.440 151 A N 2.673 125.486 122.820 -0.011 0.000 3.596 151 A HA 0.985 5.305 4.320 -0.000 0.000 0.189 151 A C 0.289 177.796 177.584 -0.128 0.000 1.478 151 A CA -0.465 51.498 52.037 -0.122 0.000 1.680 151 A CB 0.516 19.427 19.000 -0.149 0.000 1.562 151 A HN 0.877 nan 8.150 nan 0.000 0.575 152 S N -2.285 113.329 115.700 -0.144 0.000 2.614 152 S HA 0.275 4.745 4.470 -0.000 0.000 0.280 152 S C 0.383 174.923 174.600 -0.099 0.000 1.111 152 S CA 0.046 58.209 58.200 -0.061 0.000 0.847 152 S CB 0.128 63.326 63.200 -0.003 0.000 1.079 152 S HN 1.391 nan 8.310 nan 0.000 0.452 153 I N 1.799 122.301 120.570 -0.114 0.000 2.756 153 I HA 0.185 4.355 4.170 -0.000 0.000 0.262 153 I C 2.030 178.082 176.117 -0.109 0.000 1.225 153 I CA 1.461 62.667 61.300 -0.156 0.000 1.472 153 I CB -0.602 37.174 38.000 -0.374 0.000 1.094 153 I HN 0.580 nan 8.210 nan 0.000 0.454 154 A N 2.118 124.989 122.820 0.086 0.000 2.032 154 A HA -0.092 4.228 4.320 -0.000 0.000 0.221 154 A C 2.354 179.982 177.584 0.073 0.000 1.165 154 A CA 1.712 53.939 52.037 0.316 0.000 0.645 154 A CB -1.518 17.789 19.000 0.512 0.000 0.807 154 A HN 0.580 nan 8.150 nan 0.000 0.453 155 G N -2.584 106.140 108.800 -0.126 0.000 2.509 155 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.218 155 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.218 155 G C 1.201 175.945 174.900 -0.261 0.000 1.124 155 G CA 1.088 46.033 45.100 -0.258 0.000 0.776 155 G HN 0.593 nan 8.290 nan 0.000 0.547 156 Y N -0.500 119.791 120.300 -0.015 0.000 2.558 156 Y HA 0.336 4.887 4.550 0.001 0.000 0.273 156 Y C 1.163 177.078 175.900 0.024 0.000 1.100 156 Y CA -0.017 58.079 58.100 -0.007 0.000 1.276 156 Y CB 0.753 39.191 38.460 -0.036 0.000 1.196 156 Y HN 0.150 nan 8.280 nan 0.000 0.527 157 E N -0.075 120.254 120.200 0.214 0.000 4.170 157 E HA 0.305 4.655 4.350 -0.000 0.000 0.215 157 E C 0.219 176.987 176.600 0.279 0.000 1.119 157 E CA -0.330 56.196 56.400 0.211 0.000 1.396 157 E CB 0.512 30.330 29.700 0.197 0.000 1.182 157 E HN 0.240 nan 8.360 nan 0.000 0.438 158 G N 0.873 109.798 108.800 0.208 0.000 2.554 158 G HA2 0.077 4.037 3.960 -0.000 0.000 0.238 158 G HA3 0.077 4.037 3.960 -0.000 0.000 0.238 158 G C -0.081 174.915 174.900 0.159 0.000 1.259 158 G CA -0.110 45.110 45.100 0.201 0.000 0.843 158 G HN 0.160 nan 8.290 nan 0.000 0.582 159 Q N -0.344 119.526 119.800 0.117 0.000 2.297 159 Q HA 0.394 4.734 4.340 -0.000 0.000 0.269 159 Q C 0.075 176.091 176.000 0.025 0.000 1.051 159 Q CA -0.911 54.918 55.803 0.043 0.000 0.869 159 Q CB 2.455 31.157 28.738 -0.060 0.000 1.346 159 Q HN 0.499 nan 8.270 nan 0.000 0.457 160 I N 1.202 121.776 120.570 0.006 0.000 2.752 160 I HA -0.086 4.084 4.170 -0.000 0.000 0.289 160 I C 1.235 177.348 176.117 -0.008 0.000 1.197 160 I CA 1.346 62.648 61.300 0.004 0.000 1.432 160 I CB -0.001 37.996 38.000 -0.004 0.000 1.359 160 I HN 1.062 nan 8.210 nan 0.000 0.571 161 G N 4.802 113.605 108.800 0.005 0.000 2.212 161 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.266 161 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.266 161 G C 0.559 175.463 174.900 0.006 0.000 0.978 161 G CA -0.149 44.951 45.100 -0.000 0.000 0.632 161 G HN 0.590 nan 8.290 nan 0.000 0.537 162 Q N 0.602 120.416 119.800 0.023 0.000 2.155 162 Q HA 0.207 4.547 4.340 -0.000 0.000 0.273 162 Q C 1.946 178.016 176.000 0.116 0.000 0.857 162 Q CA 0.822 56.653 55.803 0.047 0.000 1.116 162 Q CB 0.343 29.086 28.738 0.008 0.000 1.209 162 Q HN 0.737 nan 8.270 nan 0.000 0.460 163 T N -2.619 112.008 114.554 0.123 0.000 2.788 163 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 163 T C 1.858 176.700 174.700 0.237 0.000 1.044 163 T CA 1.283 63.481 62.100 0.165 0.000 1.139 163 T CB 0.058 69.017 68.868 0.152 0.000 0.867 163 T HN 0.225 nan 8.240 nan 0.000 0.454 164 A N 0.527 123.497 122.820 0.250 0.000 1.873 164 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 164 A C 2.190 179.760 177.584 -0.022 0.000 1.186 164 A CA 1.455 53.557 52.037 0.108 0.000 0.616 164 A CB -1.255 17.790 19.000 0.076 0.000 0.823 164 A HN 0.563 nan 8.150 nan 0.000 0.442 165 Y N 0.643 120.892 120.300 -0.086 0.000 2.145 165 Y HA -0.094 4.456 4.550 -0.000 0.000 0.286 165 Y C 2.704 178.525 175.900 -0.132 0.000 1.145 165 Y CA 1.213 59.215 58.100 -0.162 0.000 1.148 165 Y CB -0.555 37.804 38.460 -0.167 0.000 0.981 165 Y HN 0.318 nan 8.280 nan 0.000 0.507 166 A N 0.406 123.259 122.820 0.054 0.000 1.892 166 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 166 A C 2.434 179.976 177.584 -0.070 0.000 1.188 166 A CA 2.332 54.366 52.037 -0.005 0.000 0.631 166 A CB -1.565 17.488 19.000 0.088 0.000 0.822 166 A HN 0.599 nan 8.150 nan 0.000 0.447 167 A N -0.397 122.418 122.820 -0.009 0.000 1.873 167 A HA 0.202 4.522 4.320 -0.000 0.000 0.215 167 A C 2.533 180.057 177.584 -0.099 0.000 1.186 167 A CA 2.096 54.138 52.037 0.008 0.000 0.616 167 A CB -1.063 18.051 19.000 0.190 0.000 0.823 167 A HN 1.092 nan 8.150 nan 0.000 0.442 168 A N -0.352 122.354 122.820 -0.189 0.000 1.877 168 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 168 A C 2.072 179.519 177.584 -0.228 0.000 1.186 168 A CA 1.838 53.759 52.037 -0.194 0.000 0.620 168 A CB -0.327 18.570 19.000 -0.171 0.000 0.822 168 A HN 0.328 nan 8.150 nan 0.000 0.443 169 K N -0.119 120.055 120.400 -0.378 0.000 2.155 169 K HA 0.093 4.413 4.320 -0.000 0.000 0.203 169 K C 2.194 178.624 176.600 -0.283 0.000 1.052 169 K CA 1.162 57.210 56.287 -0.398 0.000 0.948 169 K CB -0.817 31.317 32.500 -0.610 0.000 0.728 169 K HN 0.443 nan 8.250 nan 0.000 0.448 170 A N 1.167 123.845 122.820 -0.237 0.000 1.933 170 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 170 A C 2.460 179.961 177.584 -0.138 0.000 1.175 170 A CA 2.033 53.950 52.037 -0.200 0.000 0.628 170 A CB -1.089 17.837 19.000 -0.124 0.000 0.814 170 A HN 0.357 nan 8.150 nan 0.000 0.444 171 G N -0.401 108.336 108.800 -0.104 0.000 2.446 171 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 171 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 171 G C 1.515 176.382 174.900 -0.054 0.000 1.168 171 G CA 1.346 46.408 45.100 -0.064 0.000 0.771 171 G HN 0.335 nan 8.290 nan 0.000 0.551 172 V N 1.130 121.001 119.914 -0.072 0.000 2.343 172 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 172 V C 2.781 178.841 176.094 -0.056 0.000 1.051 172 V CA 1.564 63.838 62.300 -0.044 0.000 1.036 172 V CB -0.437 31.351 31.823 -0.058 0.000 0.654 172 V HN 0.395 nan 8.190 nan 0.000 0.451 173 I N 0.844 121.344 120.570 -0.118 0.000 2.118 173 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 173 I C 2.583 178.667 176.117 -0.054 0.000 1.070 173 I CA 2.008 63.233 61.300 -0.126 0.000 1.327 173 I CB -0.900 36.925 38.000 -0.292 0.000 1.034 173 I HN 0.423 nan 8.210 nan 0.000 0.405 174 G N 0.468 109.239 108.800 -0.049 0.000 2.422 174 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.218 174 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.218 174 G C 1.616 176.520 174.900 0.006 0.000 1.140 174 G CA 0.314 45.407 45.100 -0.013 0.000 0.775 174 G HN 0.261 nan 8.290 nan 0.000 0.545 175 L N 1.420 122.650 121.223 0.011 0.000 2.187 175 L HA -0.027 4.313 4.340 -0.000 0.000 0.213 175 L C 2.805 179.702 176.870 0.045 0.000 1.100 175 L CA 2.281 57.148 54.840 0.045 0.000 0.765 175 L CB -0.920 41.185 42.059 0.077 0.000 0.904 175 L HN 0.184 nan 8.230 nan 0.000 0.437 176 T N -0.169 114.401 114.554 0.026 0.000 2.622 176 T HA -0.244 4.106 4.350 -0.000 0.000 0.266 176 T C 1.830 176.543 174.700 0.020 0.000 1.047 176 T CA 2.038 64.152 62.100 0.023 0.000 1.159 176 T CB -0.469 68.410 68.868 0.018 0.000 0.863 176 T HN 0.338 nan 8.240 nan 0.000 0.422 177 I N 1.515 122.096 120.570 0.019 0.000 2.315 177 I HA -0.012 4.158 4.170 -0.000 0.000 0.248 177 I C 2.460 178.586 176.117 0.015 0.000 1.117 177 I CA 0.823 62.130 61.300 0.012 0.000 1.404 177 I CB -0.820 37.188 38.000 0.013 0.000 1.071 177 I HN 0.204 nan 8.210 nan 0.000 0.419 178 A N 0.371 123.206 122.820 0.025 0.000 1.873 178 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 178 A C 2.499 180.106 177.584 0.038 0.000 1.186 178 A CA 1.773 53.829 52.037 0.032 0.000 0.616 178 A CB -1.285 17.740 19.000 0.042 0.000 0.823 178 A HN 0.501 nan 8.150 nan 0.000 0.442 179 A N -0.187 122.660 122.820 0.046 0.000 1.898 179 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 179 A C 2.501 180.091 177.584 0.010 0.000 1.181 179 A CA 1.932 53.991 52.037 0.037 0.000 0.620 179 A CB -1.018 18.005 19.000 0.039 0.000 0.819 179 A HN 1.036 nan 8.150 nan 0.000 0.442 180 A N 0.087 122.910 122.820 0.005 0.000 1.883 180 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 180 A C 2.252 179.829 177.584 -0.012 0.000 1.186 180 A CA 1.786 53.817 52.037 -0.010 0.000 0.624 180 A CB -0.503 18.487 19.000 -0.018 0.000 0.822 180 A HN 0.561 nan 8.150 nan 0.000 0.444 181 R N -0.713 119.784 120.500 -0.005 0.000 2.073 181 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 181 R C 1.904 178.204 176.300 0.000 0.000 1.134 181 R CA 1.497 57.594 56.100 -0.004 0.000 0.952 181 R CB -0.470 29.831 30.300 0.002 0.000 0.850 181 R HN 0.469 nan 8.270 nan 0.000 0.433 182 D N 0.577 120.981 120.400 0.008 0.000 2.104 182 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 182 D C 1.524 177.823 176.300 -0.002 0.000 0.994 182 D CA 1.180 55.186 54.000 0.010 0.000 0.830 182 D CB 0.037 40.850 40.800 0.022 0.000 0.959 182 D HN 0.145 nan 8.370 nan 0.000 0.452 183 L N 0.400 121.617 121.223 -0.009 0.000 2.591 183 L HA 0.054 4.394 4.340 -0.000 0.000 0.228 183 L C 2.083 178.943 176.870 -0.018 0.000 1.133 183 L CA 0.103 54.932 54.840 -0.018 0.000 0.880 183 L CB -0.088 41.956 42.059 -0.025 0.000 1.033 183 L HN 0.018 nan 8.230 nan 0.000 0.450 184 S N -0.757 114.934 115.700 -0.015 0.000 2.382 184 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 184 S C 2.168 176.761 174.600 -0.012 0.000 1.027 184 S CA 1.203 59.393 58.200 -0.016 0.000 0.991 184 S CB -0.504 62.686 63.200 -0.017 0.000 0.823 184 S HN 0.539 nan 8.310 nan 0.000 0.469 185 S N 2.071 117.765 115.700 -0.010 0.000 2.447 185 S HA 0.234 4.704 4.470 -0.000 0.000 0.233 185 S C 1.768 176.361 174.600 -0.011 0.000 1.006 185 S CA 0.533 58.729 58.200 -0.008 0.000 0.957 185 S CB -0.582 62.614 63.200 -0.006 0.000 0.773 185 S HN 0.782 nan 8.310 nan 0.000 0.507 186 A N 0.813 123.623 122.820 -0.016 0.000 2.275 186 A HA 0.592 4.912 4.320 -0.000 0.000 0.212 186 A C 1.627 179.198 177.584 -0.023 0.000 1.201 186 A CA 0.334 52.358 52.037 -0.022 0.000 0.843 186 A CB -1.044 17.939 19.000 -0.028 0.000 0.873 186 A HN 1.471 nan 8.150 nan 0.000 0.492 187 G N -0.174 108.615 108.800 -0.018 0.000 2.295 187 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.287 187 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.287 187 G C -0.104 174.783 174.900 -0.022 0.000 1.055 187 G CA 0.554 45.645 45.100 -0.016 0.000 0.922 187 G HN 0.532 nan 8.290 nan 0.000 0.503 188 I N 0.266 120.820 120.570 -0.026 0.000 2.382 188 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 188 I C 0.906 177.013 176.117 -0.017 0.000 1.007 188 I CA -0.877 60.405 61.300 -0.029 0.000 1.142 188 I CB 1.141 39.116 38.000 -0.042 0.000 1.289 188 I HN 0.054 nan 8.210 nan 0.000 0.453 189 R N 4.412 124.909 120.500 -0.004 0.000 2.539 189 R HA 0.604 4.944 4.340 -0.000 0.000 0.275 189 R C -0.923 175.377 176.300 0.001 0.000 1.077 189 R CA -0.461 55.634 56.100 -0.007 0.000 1.097 189 R CB 1.419 31.716 30.300 -0.006 0.000 1.018 189 R HN 0.334 nan 8.270 nan 0.000 0.483 190 V N 3.271 123.181 119.914 -0.007 0.000 2.569 190 V HA 0.352 4.472 4.120 -0.000 0.000 0.301 190 V C -0.558 175.536 176.094 0.001 0.000 1.044 190 V CA -0.905 61.397 62.300 0.002 0.000 0.874 190 V CB 1.679 33.502 31.823 0.001 0.000 1.002 190 V HN 0.805 nan 8.190 nan 0.000 0.424 191 N N 1.812 120.517 118.700 0.009 0.000 2.571 191 N HA 0.675 5.415 4.740 -0.000 0.000 0.273 191 N C -1.017 174.504 175.510 0.019 0.000 1.340 191 N CA -0.525 52.532 53.050 0.011 0.000 0.789 191 N CB 2.710 41.200 38.487 0.005 0.000 1.514 191 N HN 0.568 nan 8.380 nan 0.000 0.499 192 T N 0.764 115.332 114.554 0.023 0.000 2.912 192 T HA 0.546 4.896 4.350 -0.000 0.000 0.299 192 T C -0.197 174.519 174.700 0.028 0.000 1.052 192 T CA -0.430 61.686 62.100 0.026 0.000 0.996 192 T CB 1.406 70.286 68.868 0.020 0.000 1.070 192 T HN 0.248 nan 8.240 nan 0.000 0.465 193 I N 2.170 122.759 120.570 0.031 0.000 2.359 193 I HA 0.601 4.771 4.170 -0.000 0.000 0.294 193 I C 0.242 176.414 176.117 0.092 0.000 0.987 193 I CA -0.934 60.390 61.300 0.040 0.000 1.225 193 I CB 1.470 39.442 38.000 -0.047 0.000 1.366 193 I HN 0.684 nan 8.210 nan 0.000 0.466 194 A N 8.494 131.362 122.820 0.080 0.000 2.412 194 A HA 0.652 4.972 4.320 -0.000 0.000 0.334 194 A C -2.590 175.038 177.584 0.072 0.000 1.419 194 A CA -1.549 50.523 52.037 0.059 0.000 0.930 194 A CB -0.183 18.856 19.000 0.065 0.000 1.149 194 A HN 0.318 nan 8.150 nan 0.000 0.515 195 P HA 0.322 nan 4.420 nan 0.000 0.274 195 P C 0.903 178.218 177.300 0.026 0.000 1.231 195 P CA 0.110 63.274 63.100 0.107 0.000 0.790 195 P CB 1.257 33.045 31.700 0.147 0.000 0.951 196 G N 0.841 109.643 108.800 0.003 0.000 3.086 196 G HA2 0.197 4.157 3.960 -0.000 0.000 0.159 196 G HA3 0.197 4.157 3.960 -0.000 0.000 0.159 196 G C -0.659 174.308 174.900 0.112 0.000 1.654 196 G CA -0.175 44.910 45.100 -0.026 0.000 1.078 196 G HN 0.429 nan 8.290 nan 0.000 0.558 197 T N 2.373 116.996 114.554 0.115 0.000 2.728 197 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 197 T C -0.010 174.637 174.700 -0.089 0.000 0.940 197 T CA -0.072 62.016 62.100 -0.020 0.000 1.013 197 T CB 0.756 69.529 68.868 -0.159 0.000 0.912 197 T HN 0.106 nan 8.240 nan 0.000 0.484 198 M N 2.416 121.955 119.600 -0.102 0.000 2.578 198 M HA 0.419 4.899 4.480 -0.000 0.000 0.321 198 M C 0.306 176.539 176.300 -0.111 0.000 1.182 198 M CA -1.121 54.130 55.300 -0.082 0.000 0.965 198 M CB 1.752 34.314 32.600 -0.063 0.000 1.694 198 M HN 0.415 nan 8.290 nan 0.000 0.461 199 K N 2.698 123.051 120.400 -0.079 0.000 2.111 199 K HA 0.191 4.511 4.320 -0.000 0.000 0.249 199 K C -0.407 176.158 176.600 -0.058 0.000 1.157 199 K CA 0.069 56.315 56.287 -0.068 0.000 1.048 199 K CB -0.126 32.348 32.500 -0.043 0.000 1.498 199 K HN 0.844 nan 8.250 nan 0.000 0.344 200 T N -0.270 114.243 114.554 -0.068 0.000 2.923 200 T HA 0.335 4.685 4.350 -0.000 0.000 0.281 200 T C -1.865 172.814 174.700 -0.034 0.000 0.995 200 T CA -1.891 60.176 62.100 -0.055 0.000 0.985 200 T CB 1.260 70.089 68.868 -0.066 0.000 1.114 200 T HN 0.076 nan 8.240 nan 0.000 0.548 201 P HA -0.037 nan 4.420 nan 0.000 0.216 201 P C 2.057 179.358 177.300 0.002 0.000 1.150 201 P CA 1.622 64.717 63.100 -0.009 0.000 0.843 201 P CB -0.673 31.024 31.700 -0.005 0.000 0.787 202 I N -1.981 118.595 120.570 0.010 0.000 2.300 202 I HA -0.245 3.925 4.170 -0.000 0.000 0.252 202 I C 1.998 178.125 176.117 0.017 0.000 1.119 202 I CA 2.166 63.483 61.300 0.029 0.000 1.384 202 I CB -1.613 36.405 38.000 0.030 0.000 1.062 202 I HN -0.039 nan 8.210 nan 0.000 0.426 203 M N 0.312 119.906 119.600 -0.010 0.000 2.561 203 M HA 0.112 4.592 4.480 -0.000 0.000 0.238 203 M C 2.302 178.608 176.300 0.010 0.000 1.131 203 M CA 1.047 56.342 55.300 -0.007 0.000 1.046 203 M CB -1.359 31.207 32.600 -0.056 0.000 1.532 203 M HN 0.757 nan 8.290 nan 0.000 0.497 204 E N 0.840 121.044 120.200 0.007 0.000 2.118 204 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 204 E C 1.998 178.607 176.600 0.015 0.000 0.992 204 E CA 1.894 58.298 56.400 0.007 0.000 0.804 204 E CB -0.638 29.063 29.700 0.002 0.000 0.741 204 E HN 0.500 nan 8.360 nan 0.000 0.458 205 S N -0.625 115.088 115.700 0.021 0.000 2.577 205 S HA 0.286 4.756 4.470 -0.000 0.000 0.219 205 S C 0.524 175.145 174.600 0.035 0.000 0.962 205 S CA -0.204 58.010 58.200 0.023 0.000 0.921 205 S CB 0.381 63.592 63.200 0.019 0.000 0.789 205 S HN 0.370 nan 8.310 nan 0.000 0.497 206 V N 2.645 122.589 119.914 0.051 0.000 2.673 206 V HA 0.235 4.355 4.120 -0.000 0.000 0.303 206 V C 1.277 177.407 176.094 0.060 0.000 1.046 206 V CA -0.136 62.209 62.300 0.075 0.000 1.126 206 V CB 0.442 32.346 31.823 0.135 0.000 0.934 206 V HN 0.426 nan 8.190 nan 0.000 0.487 207 G N 3.135 111.963 108.800 0.046 0.000 2.636 207 G HA2 0.404 4.364 3.960 -0.000 0.000 0.246 207 G HA3 0.404 4.364 3.960 -0.000 0.000 0.246 207 G C 0.904 175.822 174.900 0.031 0.000 1.216 207 G CA 0.294 45.410 45.100 0.028 0.000 0.854 207 G HN 1.011 nan 8.290 nan 0.000 0.572 208 E N -0.410 119.802 120.200 0.020 0.000 2.110 208 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 208 E C 2.413 179.020 176.600 0.010 0.000 0.988 208 E CA 2.187 58.600 56.400 0.020 0.000 0.804 208 E CB -1.130 28.578 29.700 0.014 0.000 0.745 208 E HN 0.880 nan 8.360 nan 0.000 0.458 209 E N 0.270 120.467 120.200 -0.005 0.000 2.072 209 E HA 0.208 4.557 4.350 -0.000 0.000 0.191 209 E C 2.494 179.062 176.600 -0.055 0.000 0.985 209 E CA 1.785 58.169 56.400 -0.026 0.000 0.801 209 E CB -0.856 28.825 29.700 -0.032 0.000 0.750 209 E HN 0.887 nan 8.360 nan 0.000 0.452 210 A N 0.245 123.031 122.820 -0.057 0.000 1.929 210 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 210 A C 2.485 180.017 177.584 -0.088 0.000 1.176 210 A CA 1.279 53.235 52.037 -0.134 0.000 0.628 210 A CB -0.309 18.645 19.000 -0.077 0.000 0.816 210 A HN 0.444 nan 8.150 nan 0.000 0.444 211 L N -0.727 120.550 121.223 0.089 0.000 2.079 211 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 211 L C 3.094 180.037 176.870 0.121 0.000 1.081 211 L CA 1.118 56.078 54.840 0.200 0.000 0.752 211 L CB -0.554 41.586 42.059 0.134 0.000 0.896 211 L HN 0.463 nan 8.230 nan 0.000 0.433 212 A N 0.466 123.307 122.820 0.035 0.000 1.933 212 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 212 A C 2.657 180.233 177.584 -0.013 0.000 1.175 212 A CA 2.312 54.359 52.037 0.017 0.000 0.628 212 A CB -0.666 18.334 19.000 -0.001 0.000 0.814 212 A HN 0.363 nan 8.150 nan 0.000 0.444 213 K N -0.898 119.441 120.400 -0.102 0.000 2.026 213 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 213 K C 1.713 178.221 176.600 -0.153 0.000 1.048 213 K CA 1.763 57.941 56.287 -0.182 0.000 0.929 213 K CB -1.243 31.056 32.500 -0.334 0.000 0.713 213 K HN 0.437 nan 8.250 nan 0.000 0.439 214 F N 1.115 121.065 119.950 0.000 0.000 2.075 214 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 214 F C 3.028 178.843 175.800 0.025 0.000 1.113 214 F CA 1.018 59.025 58.000 0.013 0.000 1.218 214 F CB -0.893 38.113 39.000 0.010 0.000 0.984 214 F HN 0.263 nan 8.300 nan 0.000 0.472 215 A N 0.012 122.959 122.820 0.211 0.000 1.978 215 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 215 A C 2.369 180.008 177.584 0.091 0.000 1.170 215 A CA 1.800 53.910 52.037 0.122 0.000 0.636 215 A CB -1.312 17.738 19.000 0.084 0.000 0.810 215 A HN 0.323 nan 8.150 nan 0.000 0.448 216 A N -0.456 122.407 122.820 0.071 0.000 2.067 216 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 216 A C 1.789 179.413 177.584 0.066 0.000 1.158 216 A CA 1.741 53.810 52.037 0.052 0.000 0.661 216 A CB -0.506 18.508 19.000 0.023 0.000 0.801 216 A HN 0.553 nan 8.150 nan 0.000 0.452 217 N N -0.663 118.092 118.700 0.092 0.000 2.280 217 N HA 0.162 4.902 4.740 -0.000 0.000 0.192 217 N C -0.307 175.276 175.510 0.120 0.000 1.109 217 N CA 0.091 53.206 53.050 0.109 0.000 0.855 217 N CB -0.063 38.508 38.487 0.140 0.000 0.974 217 N HN 0.405 nan 8.380 nan 0.000 0.482 218 I N 0.909 121.545 120.570 0.110 0.000 2.354 218 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 218 I C -1.591 174.576 176.117 0.083 0.000 1.007 218 I CA -2.139 59.217 61.300 0.092 0.000 1.167 218 I CB 1.976 40.022 38.000 0.078 0.000 1.320 218 I HN -0.121 nan 8.210 nan 0.000 0.458 219 P HA -0.107 nan 4.420 nan 0.000 0.213 219 P C -0.217 177.212 177.300 0.215 0.000 1.170 219 P CA 1.419 64.595 63.100 0.126 0.000 0.898 219 P CB 0.289 32.054 31.700 0.109 0.000 0.787 220 F N -2.058 117.905 119.950 0.022 0.000 2.652 220 F HA 0.360 4.887 4.527 0.000 0.000 0.320 220 F C -2.895 172.914 175.800 0.014 0.000 1.115 220 F CA -2.353 55.658 58.000 0.018 0.000 1.053 220 F CB 1.021 40.027 39.000 0.011 0.000 1.297 220 F HN -0.249 nan 8.300 nan 0.000 0.471 221 P HA 0.211 nan 4.420 nan 0.000 0.275 221 P C -1.252 175.778 177.300 -0.450 0.000 1.228 221 P CA -0.331 62.010 63.100 -1.265 0.000 0.786 221 P CB 0.751 31.902 31.700 -0.914 0.000 0.927 222 K N 3.424 123.648 120.400 -0.294 0.000 2.480 222 K HA 0.184 4.504 4.320 -0.000 0.000 0.241 222 K C 0.537 177.106 176.600 -0.051 0.000 1.261 222 K CA -0.125 56.120 56.287 -0.069 0.000 1.193 222 K CB -0.320 32.196 32.500 0.027 0.000 1.598 222 K HN 0.533 nan 8.250 nan 0.000 0.278 223 R N -1.066 119.396 120.500 -0.062 0.000 2.780 223 R HA 0.275 4.615 4.340 -0.000 0.000 0.280 223 R C -1.534 174.744 176.300 -0.037 0.000 1.016 223 R CA -1.170 54.908 56.100 -0.036 0.000 0.854 223 R CB 0.154 30.415 30.300 -0.065 0.000 1.293 223 R HN -0.127 nan 8.270 nan 0.000 0.483 224 L N 1.297 122.500 121.223 -0.033 0.000 2.439 224 L HA 0.391 4.731 4.340 -0.000 0.000 0.269 224 L C 1.056 177.896 176.870 -0.049 0.000 1.179 224 L CA 0.912 55.718 54.840 -0.057 0.000 0.828 224 L CB 0.863 42.871 42.059 -0.085 0.000 1.106 224 L HN 0.838 nan 8.230 nan 0.000 0.467 225 G N 0.731 109.509 108.800 -0.038 0.000 2.442 225 G HA2 0.410 4.370 3.960 -0.000 0.000 0.249 225 G HA3 0.410 4.370 3.960 -0.000 0.000 0.249 225 G C 0.025 174.922 174.900 -0.005 0.000 1.263 225 G CA -0.157 44.935 45.100 -0.015 0.000 0.846 225 G HN 0.732 nan 8.290 nan 0.000 0.555 226 T N 0.646 115.206 114.554 0.010 0.000 2.913 226 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 226 T C -1.518 173.214 174.700 0.054 0.000 1.008 226 T CA -1.526 60.585 62.100 0.018 0.000 1.067 226 T CB 2.103 70.980 68.868 0.016 0.000 0.996 226 T HN 0.154 nan 8.240 nan 0.000 0.513 227 P HA -0.078 nan 4.420 nan 0.000 0.216 227 P C 1.036 178.416 177.300 0.135 0.000 1.150 227 P CA 0.955 64.097 63.100 0.070 0.000 0.843 227 P CB 0.025 31.740 31.700 0.024 0.000 0.787 228 D N -0.575 119.880 120.400 0.090 0.000 2.178 228 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 228 D C 1.829 178.185 176.300 0.093 0.000 0.980 228 D CA 1.062 55.115 54.000 0.089 0.000 0.842 228 D CB -0.388 40.446 40.800 0.057 0.000 0.948 228 D HN 0.337 nan 8.370 nan 0.000 0.472 229 E N -0.502 119.752 120.200 0.090 0.000 2.106 229 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 229 E C 1.798 178.458 176.600 0.100 0.000 0.984 229 E CA 0.301 56.744 56.400 0.072 0.000 0.806 229 E CB -0.142 29.587 29.700 0.049 0.000 0.750 229 E HN 0.244 nan 8.360 nan 0.000 0.458 230 F N 1.426 121.384 119.950 0.013 0.000 2.102 230 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 230 F C 2.191 178.013 175.800 0.037 0.000 1.105 230 F CA 1.497 59.511 58.000 0.023 0.000 1.239 230 F CB -0.301 38.711 39.000 0.020 0.000 0.991 230 F HN -0.031 nan 8.300 nan 0.000 0.474 231 A N -0.264 122.687 122.820 0.219 0.000 1.908 231 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 231 A C 1.876 179.472 177.584 0.020 0.000 1.181 231 A CA 2.186 54.295 52.037 0.121 0.000 0.627 231 A CB -1.307 17.787 19.000 0.157 0.000 0.818 231 A HN 0.553 nan 8.150 nan 0.000 0.445 232 D N -0.502 119.915 120.400 0.027 0.000 2.117 232 D HA -0.011 4.629 4.640 -0.000 0.000 0.197 232 D C 2.048 178.354 176.300 0.011 0.000 0.987 232 D CA 1.584 55.599 54.000 0.025 0.000 0.829 232 D CB -0.203 40.609 40.800 0.020 0.000 0.961 232 D HN 0.341 nan 8.370 nan 0.000 0.460 233 A N 0.529 123.314 122.820 -0.059 0.000 1.908 233 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 233 A C 2.387 179.936 177.584 -0.059 0.000 1.181 233 A CA 2.314 54.310 52.037 -0.068 0.000 0.627 233 A CB -1.172 17.731 19.000 -0.162 0.000 0.818 233 A HN 0.337 nan 8.150 nan 0.000 0.445 234 A N -0.190 122.496 122.820 -0.222 0.000 1.902 234 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 234 A C 2.528 180.095 177.584 -0.028 0.000 1.181 234 A CA 2.175 54.106 52.037 -0.176 0.000 0.623 234 A CB -1.080 17.778 19.000 -0.236 0.000 0.818 234 A HN 1.106 nan 8.150 nan 0.000 0.443 235 A N -1.063 121.772 122.820 0.025 0.000 1.908 235 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 235 A C 2.057 179.692 177.584 0.084 0.000 1.181 235 A CA 1.698 53.789 52.037 0.091 0.000 0.627 235 A CB -0.764 18.308 19.000 0.120 0.000 0.818 235 A HN 0.759 nan 8.150 nan 0.000 0.445 236 F N 0.716 120.644 119.950 -0.036 0.000 2.095 236 F HA -0.158 4.369 4.527 0.000 0.000 0.298 236 F C 1.848 177.631 175.800 -0.029 0.000 1.104 236 F CA 1.860 59.837 58.000 -0.039 0.000 1.232 236 F CB -0.333 38.642 39.000 -0.041 0.000 0.987 236 F HN 0.138 nan 8.300 nan 0.000 0.475 237 L N -0.084 121.081 121.223 -0.097 0.000 2.191 237 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 237 L C 2.329 179.105 176.870 -0.157 0.000 1.103 237 L CA 0.894 55.623 54.840 -0.184 0.000 0.769 237 L CB -0.659 41.384 42.059 -0.026 0.000 0.908 237 L HN 0.270 nan 8.230 nan 0.000 0.438 238 L N -0.824 120.343 121.223 -0.093 0.000 2.313 238 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 238 L C 2.505 179.335 176.870 -0.066 0.000 1.119 238 L CA 1.432 56.245 54.840 -0.045 0.000 0.809 238 L CB -0.534 41.465 42.059 -0.100 0.000 0.933 238 L HN 0.435 nan 8.230 nan 0.000 0.449 239 T N -5.103 109.347 114.554 -0.173 0.000 3.018 239 T HA 0.008 4.358 4.350 -0.000 0.000 0.246 239 T C 1.039 175.601 174.700 -0.230 0.000 1.026 239 T CA -0.306 61.663 62.100 -0.218 0.000 1.081 239 T CB -0.180 68.516 68.868 -0.287 0.000 0.970 239 T HN 0.062 nan 8.240 nan 0.000 0.475 240 N N 1.762 120.222 118.700 -0.399 0.000 2.475 240 N HA 0.158 4.898 4.740 -0.000 0.000 0.267 240 N C 1.243 176.645 175.510 -0.180 0.000 1.169 240 N CA 0.394 53.225 53.050 -0.366 0.000 0.947 240 N CB 1.240 39.276 38.487 -0.752 0.000 1.061 240 N HN 0.424 nan 8.380 nan 0.000 0.466 241 G N 2.627 111.390 108.800 -0.060 0.000 2.650 241 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 241 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 241 G C 0.751 175.720 174.900 0.115 0.000 1.136 241 G CA 0.367 45.479 45.100 0.020 0.000 0.789 241 G HN 0.691 nan 8.290 nan 0.000 0.536 242 Y N -0.184 120.076 120.300 -0.065 0.000 2.445 242 Y HA 0.468 5.018 4.550 -0.000 0.000 0.247 242 Y C 0.834 176.715 175.900 -0.031 0.000 1.129 242 Y CA -1.740 56.339 58.100 -0.035 0.000 1.251 242 Y CB 0.405 38.856 38.460 -0.015 0.000 1.176 242 Y HN 0.022 nan 8.280 nan 0.000 0.522 243 I N 2.236 122.789 120.570 -0.028 0.000 2.396 243 I HA 0.157 4.327 4.170 -0.000 0.000 0.289 243 I C -0.793 175.266 176.117 -0.097 0.000 1.056 243 I CA 0.199 61.460 61.300 -0.065 0.000 1.365 243 I CB 0.084 38.056 38.000 -0.047 0.000 1.407 243 I HN 0.168 nan 8.210 nan 0.000 0.509 244 N N 4.427 123.061 118.700 -0.109 0.000 2.431 244 N HA 0.376 5.116 4.740 -0.000 0.000 0.275 244 N C -0.091 175.377 175.510 -0.070 0.000 1.091 244 N CA 0.313 53.306 53.050 -0.094 0.000 0.922 244 N CB 1.979 40.387 38.487 -0.132 0.000 1.666 244 N HN 0.746 nan 8.380 nan 0.000 0.484 245 G N 1.210 109.987 108.800 -0.038 0.000 2.179 245 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.257 245 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.257 245 G C -0.138 174.761 174.900 -0.002 0.000 1.010 245 G CA 0.908 45.997 45.100 -0.019 0.000 0.736 245 G HN 0.760 nan 8.290 nan 0.000 0.513 246 E N -0.421 119.782 120.200 0.006 0.000 2.207 246 E HA 0.660 5.010 4.350 -0.000 0.000 0.270 246 E C -0.229 176.398 176.600 0.044 0.000 0.927 246 E CA -0.830 55.586 56.400 0.027 0.000 0.799 246 E CB 1.942 31.660 29.700 0.030 0.000 1.172 246 E HN 0.351 nan 8.360 nan 0.000 0.404 247 V N 5.275 125.229 119.914 0.067 0.000 2.370 247 V HA 0.359 4.479 4.120 -0.000 0.000 0.283 247 V C -0.058 176.091 176.094 0.091 0.000 1.023 247 V CA -0.643 61.709 62.300 0.087 0.000 0.857 247 V CB 1.213 33.121 31.823 0.142 0.000 0.985 247 V HN 0.837 nan 8.190 nan 0.000 0.443 248 M N 6.067 125.711 119.600 0.074 0.000 2.066 248 M HA 0.509 4.989 4.480 -0.000 0.000 0.340 248 M C -0.100 176.235 176.300 0.057 0.000 1.053 248 M CA -0.477 54.857 55.300 0.058 0.000 0.983 248 M CB 0.550 33.180 32.600 0.050 0.000 1.520 248 M HN 0.577 nan 8.290 nan 0.000 0.428 249 R N 3.714 124.244 120.500 0.051 0.000 2.401 249 R HA 0.316 4.656 4.340 -0.000 0.000 0.299 249 R C -0.963 175.346 176.300 0.016 0.000 1.064 249 R CA -0.270 55.855 56.100 0.040 0.000 1.000 249 R CB 0.560 30.865 30.300 0.007 0.000 0.973 249 R HN 0.608 nan 8.270 nan 0.000 0.438 250 L N 4.423 125.661 121.223 0.025 0.000 2.462 250 L HA 0.263 4.603 4.340 -0.000 0.000 0.255 250 L C -0.958 175.926 176.870 0.023 0.000 1.076 250 L CA 0.068 54.924 54.840 0.026 0.000 0.920 250 L CB 0.947 43.038 42.059 0.053 0.000 1.214 250 L HN 0.726 nan 8.230 nan 0.000 0.472 251 D N 1.077 121.477 120.400 0.000 0.000 2.583 251 D HA 0.198 4.838 4.640 -0.000 0.000 0.282 251 D C 0.984 177.281 176.300 -0.005 0.000 1.485 251 D CA 0.313 54.305 54.000 -0.012 0.000 0.834 251 D CB -0.127 40.639 40.800 -0.056 0.000 1.258 251 D HN 0.552 nan 8.370 nan 0.000 0.470 252 G N 0.833 109.631 108.800 -0.003 0.000 2.258 252 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.274 252 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.274 252 G C 1.152 176.072 174.900 0.033 0.000 1.021 252 G CA 1.027 46.129 45.100 0.002 0.000 0.798 252 G HN 1.498 nan 8.290 nan 0.000 0.507 253 A N -2.140 120.694 122.820 0.022 0.000 2.979 253 A HA -0.254 4.066 4.320 -0.000 0.000 0.260 253 A C 0.906 178.501 177.584 0.019 0.000 1.282 253 A CA 2.599 54.648 52.037 0.020 0.000 0.971 253 A CB -1.762 17.263 19.000 0.043 0.000 1.124 253 A HN 1.985 nan 8.150 nan 0.000 0.826 254 Q N -0.055 119.756 119.800 0.017 0.000 2.364 254 Q HA 0.324 4.664 4.340 -0.000 0.000 0.267 254 Q C -0.122 175.872 176.000 -0.010 0.000 0.999 254 Q CA -0.069 55.755 55.803 0.036 0.000 0.886 254 Q CB 0.338 29.120 28.738 0.073 0.000 1.243 254 Q HN 0.465 nan 8.270 nan 0.000 0.415 255 R N 3.625 124.149 120.500 0.039 0.000 2.439 255 R HA 0.303 4.643 4.340 -0.000 0.000 0.310 255 R C -0.977 175.427 176.300 0.174 0.000 0.955 255 R CA -0.679 55.441 56.100 0.033 0.000 0.853 255 R CB 0.604 30.924 30.300 0.034 0.000 1.171 255 R HN 0.516 nan 8.270 nan 0.000 0.449 256 F N 2.058 122.050 119.950 0.071 0.000 2.578 256 F HA 0.001 4.528 4.527 -0.000 0.000 0.376 256 F C 1.697 177.532 175.800 0.060 0.000 1.085 256 F CA -0.089 57.955 58.000 0.074 0.000 1.260 256 F CB 0.078 39.127 39.000 0.082 0.000 1.095 256 F HN 0.409 nan 8.300 nan 0.000 0.573 257 T N 1.630 116.323 114.554 0.232 0.000 2.824 257 T HA 0.297 4.647 4.350 -0.000 0.000 0.277 257 T C -1.733 173.016 174.700 0.082 0.000 0.975 257 T CA -1.642 60.531 62.100 0.122 0.000 0.966 257 T CB 1.181 70.094 68.868 0.076 0.000 1.054 257 T HN 0.244 nan 8.240 nan 0.000 0.533 258 P HA 0.099 nan 4.420 nan 0.000 0.216 258 P C 0.496 177.794 177.300 -0.004 0.000 1.150 258 P CA 1.751 64.871 63.100 0.033 0.000 0.837 258 P CB -0.158 31.558 31.700 0.026 0.000 0.786 259 K N 0.000 120.388 120.400 -0.020 0.000 2.780 259 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 259 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 259 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543