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 1sp8_1_A DATA FIRST_RESID 36 DATA SEQUENCE RFNPRSDRFH TLAFHHVELW CADAASAAGR FSFGLGAPLA ARSDLSTGNS DATA SEQUENCE AHASLLLRSG SLSFLFTAPY AHGADAATAA LPSFSAAAAR RFAADHGLAV DATA SEQUENCE RAVALRVADA EDAFRASVAA GARPAFGPVD LGRGFRLAEV ELYGDVVLRY DATA SEQUENCE VSYPDGAAGE PFLPGFEGVA SPGAADYGLS RFDHIVGNVP ELAPAAAYFA DATA SEQUENCE GFTGFHEFAE FTTXXXXXXX XGLNSMVLAN NSENVLLPLN EPVHGTKRRS DATA SEQUENCE QIQTFLDHHG GPGVQHMALA SDDVLRTLRE MQARSAMGGF EFMAPPTSDY DATA SEQUENCE YDGVRRRAGD VLTEAQIKEC QELGVLVDRD DQGVLLQIFT KPVGDRPTLF DATA SEQUENCE LEIIQRIGCM EKDEKGQEYQ KGGCGGFGKG NFSQLFKSIE DYEKSL 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 36 R HA 0.000 nan 4.340 nan 0.000 0.208 36 R C 0.000 176.323 176.300 0.038 0.000 0.893 36 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 36 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 37 F N 3.421 123.308 119.950 -0.105 0.000 2.405 37 F HA 0.605 5.132 4.527 0.000 0.000 0.355 37 F C -0.733 174.965 175.800 -0.169 0.000 1.121 37 F CA -1.747 56.185 58.000 -0.113 0.000 1.112 37 F CB 1.427 40.372 39.000 -0.091 0.000 1.126 37 F HN 0.185 nan 8.300 nan 0.000 0.481 38 N N 8.630 126.858 118.700 -0.786 0.000 2.589 38 N HA 0.296 5.036 4.740 0.000 0.000 0.232 38 N C -1.879 172.817 175.510 -1.357 0.000 1.015 38 N CA -2.488 49.975 53.050 -0.979 0.000 0.931 38 N CB 1.126 39.287 38.487 -0.545 0.000 1.150 38 N HN 0.381 nan 8.380 nan 0.000 0.512 39 P HA -0.093 nan 4.420 nan 0.000 0.226 39 P C -0.547 176.464 177.300 -0.482 0.000 1.153 39 P CA 0.425 62.918 63.100 -1.011 0.000 0.777 39 P CB 0.244 31.642 31.700 -0.504 0.000 0.794 40 R N 0.230 120.430 120.500 -0.500 0.000 3.251 40 R HA -0.091 4.250 4.340 0.000 0.000 0.249 40 R C 0.600 176.823 176.300 -0.128 0.000 0.949 40 R CA 0.508 56.463 56.100 -0.241 0.000 0.645 40 R CB -2.624 27.564 30.300 -0.185 0.000 1.065 40 R HN 0.425 nan 8.270 nan 0.000 0.452 41 S N -1.595 114.049 115.700 -0.093 0.000 2.660 41 S HA 0.041 4.511 4.470 0.000 0.000 0.227 41 S C 0.258 174.835 174.600 -0.038 0.000 0.948 41 S CA -0.623 57.548 58.200 -0.048 0.000 0.948 41 S CB 0.334 63.513 63.200 -0.035 0.000 0.779 41 S HN 0.186 nan 8.310 nan 0.000 0.487 42 D N 2.777 123.156 120.400 -0.035 0.000 2.493 42 D HA 0.083 4.723 4.640 0.000 0.000 0.240 42 D C 1.043 177.266 176.300 -0.128 0.000 1.142 42 D CA 0.191 54.130 54.000 -0.102 0.000 0.872 42 D CB 0.533 41.269 40.800 -0.108 0.000 1.173 42 D HN 0.342 nan 8.370 nan 0.000 0.467 43 R N 1.524 121.914 120.500 -0.183 0.000 2.275 43 R HA 0.104 4.444 4.340 0.000 0.000 0.199 43 R C 0.015 176.411 176.300 0.161 0.000 0.989 43 R CA 0.407 56.515 56.100 0.013 0.000 1.016 43 R CB -0.126 30.249 30.300 0.124 0.000 0.918 43 R HN 0.447 nan 8.270 nan 0.000 0.473 44 F N -4.405 115.532 119.950 -0.021 0.000 2.693 44 F HA 0.309 4.836 4.527 0.000 0.000 0.309 44 F C -0.689 175.142 175.800 0.051 0.000 1.129 44 F CA -2.005 55.983 58.000 -0.020 0.000 0.948 44 F CB 0.523 39.458 39.000 -0.109 0.000 1.315 44 F HN -0.255 nan 8.300 nan 0.000 0.447 45 H N 1.120 120.232 119.070 0.071 0.000 3.086 45 H HA 0.367 4.923 4.556 0.000 0.000 0.265 45 H C -0.745 174.592 175.328 0.014 0.000 1.092 45 H CA 0.090 56.133 56.048 -0.008 0.000 1.487 45 H CB 0.219 29.977 29.762 -0.007 0.000 1.514 45 H HN 0.691 nan 8.280 nan 0.000 0.497 46 T N 8.250 122.653 114.554 -0.252 0.000 2.832 46 T HA 0.102 4.452 4.350 0.000 0.000 0.313 46 T C 1.392 175.871 174.700 -0.367 0.000 1.035 46 T CA -0.588 61.380 62.100 -0.220 0.000 0.950 46 T CB 0.401 69.192 68.868 -0.128 0.000 0.984 46 T HN 0.397 nan 8.240 nan 0.000 0.486 47 L N 2.452 123.445 121.223 -0.384 0.000 2.044 47 L HA 0.389 4.729 4.340 0.000 0.000 0.205 47 L C 1.326 178.090 176.870 -0.175 0.000 1.075 47 L CA 1.252 55.900 54.840 -0.320 0.000 0.747 47 L CB -0.540 41.365 42.059 -0.255 0.000 0.903 47 L HN 0.839 nan 8.230 nan 0.000 0.435 48 A N -3.367 119.376 122.820 -0.128 0.000 2.402 48 A HA 0.382 4.702 4.320 0.000 0.000 0.295 48 A C -1.428 176.136 177.584 -0.033 0.000 1.001 48 A CA -0.931 51.045 52.037 -0.101 0.000 0.592 48 A CB -0.425 18.588 19.000 0.021 0.000 1.404 48 A HN -0.163 nan 8.150 nan 0.000 0.493 49 F N 0.914 120.904 119.950 0.066 0.000 2.529 49 F HA 0.417 4.944 4.527 0.000 0.000 0.365 49 F C 1.490 177.381 175.800 0.151 0.000 1.102 49 F CA 1.462 59.496 58.000 0.057 0.000 1.271 49 F CB 0.832 39.860 39.000 0.046 0.000 1.120 49 F HN 0.873 nan 8.300 nan 0.000 0.579 50 H N 1.800 121.021 119.070 0.251 0.000 2.393 50 H HA 0.144 4.700 4.556 0.000 0.000 0.307 50 H C -0.002 175.541 175.328 0.359 0.000 1.038 50 H CA 1.264 57.485 56.048 0.289 0.000 1.351 50 H CB 0.456 30.390 29.762 0.286 0.000 1.464 50 H HN 0.630 nan 8.280 nan 0.000 0.575 51 H N -2.652 116.526 119.070 0.180 0.000 2.917 51 H HA 0.387 4.943 4.556 0.000 0.000 0.299 51 H C -1.788 173.436 175.328 -0.173 0.000 1.418 51 H CA -0.580 55.492 56.048 0.040 0.000 1.138 51 H CB 0.494 30.354 29.762 0.164 0.000 1.830 51 H HN 0.131 nan 8.280 nan 0.000 0.514 52 V N 0.491 120.307 119.914 -0.163 0.000 2.638 52 V HA 0.352 4.472 4.120 0.000 0.000 0.306 52 V C -0.787 175.250 176.094 -0.095 0.000 1.052 52 V CA -0.443 61.670 62.300 -0.311 0.000 0.885 52 V CB 1.608 33.099 31.823 -0.553 0.000 0.999 52 V HN 0.883 nan 8.190 nan 0.000 0.424 53 E N 5.407 125.557 120.200 -0.084 0.000 2.151 53 E HA 0.580 4.930 4.350 0.000 0.000 0.275 53 E C -1.752 174.718 176.600 -0.215 0.000 0.936 53 E CA -0.738 55.598 56.400 -0.107 0.000 0.777 53 E CB 1.637 31.331 29.700 -0.010 0.000 1.108 53 E HN 0.658 nan 8.360 nan 0.000 0.401 54 L N 4.320 125.391 121.223 -0.253 0.000 2.307 54 L HA 0.436 4.776 4.340 0.000 0.000 0.284 54 L C -0.752 176.187 176.870 0.114 0.000 1.023 54 L CA -0.511 54.252 54.840 -0.128 0.000 0.810 54 L CB 0.746 42.671 42.059 -0.224 0.000 1.231 54 L HN 0.522 nan 8.230 nan 0.000 0.423 55 W N 2.999 124.248 121.300 -0.085 0.000 2.438 55 W HA 0.677 5.337 4.660 0.000 0.000 0.324 55 W C -0.347 176.254 176.519 0.136 0.000 1.119 55 W CA -1.129 56.173 57.345 -0.072 0.000 1.221 55 W CB 1.625 30.833 29.460 -0.420 0.000 1.253 55 W HN 0.649 nan 8.180 nan 0.000 0.555 56 C N -0.099 119.374 119.300 0.289 0.000 3.320 56 C HA 0.763 5.223 4.460 0.000 0.000 0.335 56 C C 0.819 175.872 174.990 0.105 0.000 1.430 56 C CA -0.536 58.621 59.018 0.232 0.000 1.271 56 C CB 1.243 29.120 27.740 0.228 0.000 1.609 56 C HN 0.730 nan 8.230 nan 0.000 0.457 57 A N -0.709 122.166 122.820 0.092 0.000 2.195 57 A HA 0.362 4.682 4.320 0.000 0.000 0.210 57 A C 0.369 177.959 177.584 0.010 0.000 1.165 57 A CA 1.535 53.591 52.037 0.031 0.000 0.806 57 A CB -0.295 18.729 19.000 0.041 0.000 0.847 57 A HN 0.933 nan 8.150 nan 0.000 0.482 58 D N -1.159 119.266 120.400 0.040 0.000 2.346 58 D HA 0.582 5.222 4.640 0.000 0.000 0.255 58 D C 0.593 176.919 176.300 0.044 0.000 1.276 58 D CA 0.275 54.290 54.000 0.025 0.000 0.941 58 D CB 1.057 41.877 40.800 0.034 0.000 1.199 58 D HN 0.001 nan 8.370 nan 0.000 0.537 59 A N 2.945 125.778 122.820 0.022 0.000 1.970 59 A HA 0.232 4.552 4.320 0.000 0.000 0.216 59 A C 2.130 179.707 177.584 -0.011 0.000 1.170 59 A CA 1.359 53.435 52.037 0.064 0.000 0.645 59 A CB -0.364 18.683 19.000 0.079 0.000 0.816 59 A HN 0.578 nan 8.150 nan 0.000 0.447 60 A N -0.140 122.663 122.820 -0.029 0.000 1.883 60 A HA -0.129 4.191 4.320 0.000 0.000 0.217 60 A C 2.462 180.001 177.584 -0.074 0.000 1.186 60 A CA 2.261 54.267 52.037 -0.051 0.000 0.624 60 A CB -0.967 18.014 19.000 -0.031 0.000 0.822 60 A HN 0.440 nan 8.150 nan 0.000 0.444 61 S N -0.282 115.392 115.700 -0.043 0.000 2.348 61 S HA -0.046 4.424 4.470 0.000 0.000 0.221 61 S C 2.372 176.941 174.600 -0.052 0.000 1.033 61 S CA 1.302 59.480 58.200 -0.038 0.000 1.010 61 S CB -0.596 62.605 63.200 0.001 0.000 0.891 61 S HN 0.829 nan 8.310 nan 0.000 0.442 62 A N 1.719 124.514 122.820 -0.042 0.000 1.883 62 A HA 0.006 4.326 4.320 0.000 0.000 0.217 62 A C 2.378 179.671 177.584 -0.485 0.000 1.186 62 A CA 1.953 53.952 52.037 -0.063 0.000 0.624 62 A CB -1.256 17.792 19.000 0.080 0.000 0.822 62 A HN 0.530 nan 8.150 nan 0.000 0.444 63 A N -0.602 121.740 122.820 -0.797 0.000 1.877 63 A HA 0.098 4.418 4.320 0.000 0.000 0.216 63 A C 2.461 179.815 177.584 -0.382 0.000 1.186 63 A CA 2.094 53.548 52.037 -0.973 0.000 0.620 63 A CB -1.486 17.205 19.000 -0.514 0.000 0.822 63 A HN 0.780 nan 8.150 nan 0.000 0.443 64 G N -0.836 107.837 108.800 -0.212 0.000 2.421 64 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 64 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 64 G C 1.791 176.648 174.900 -0.072 0.000 1.171 64 G CA 0.973 46.007 45.100 -0.111 0.000 0.775 64 G HN 0.406 nan 8.290 nan 0.000 0.543 65 R N 0.025 120.479 120.500 -0.076 0.000 2.073 65 R HA -0.001 4.339 4.340 0.000 0.000 0.234 65 R C 2.377 178.607 176.300 -0.117 0.000 1.134 65 R CA 1.192 57.232 56.100 -0.101 0.000 0.952 65 R CB -0.882 29.367 30.300 -0.083 0.000 0.850 65 R HN 0.412 nan 8.270 nan 0.000 0.433 66 F N 0.455 120.307 119.950 -0.163 0.000 2.134 66 F HA -0.216 4.311 4.527 0.000 0.000 0.299 66 F C 2.950 178.715 175.800 -0.058 0.000 1.097 66 F CA 1.747 59.743 58.000 -0.007 0.000 1.264 66 F CB -0.390 38.582 39.000 -0.048 0.000 1.001 66 F HN 0.128 nan 8.300 nan 0.000 0.479 67 S N -0.098 115.639 115.700 0.061 0.000 2.359 67 S HA -0.288 4.182 4.470 0.000 0.000 0.224 67 S C 2.029 176.635 174.600 0.010 0.000 1.035 67 S CA 1.587 59.796 58.200 0.015 0.000 1.018 67 S CB -0.714 62.487 63.200 0.001 0.000 0.876 67 S HN 0.409 nan 8.310 nan 0.000 0.448 68 F N 1.643 121.530 119.950 -0.106 0.000 2.186 68 F HA 0.140 4.667 4.527 0.000 0.000 0.299 68 F C 2.170 177.949 175.800 -0.035 0.000 1.090 68 F CA 1.474 59.436 58.000 -0.064 0.000 1.307 68 F CB -0.717 38.230 39.000 -0.088 0.000 1.019 68 F HN 0.311 nan 8.300 nan 0.000 0.489 69 G N -0.191 108.559 108.800 -0.084 0.000 2.430 69 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 69 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 69 G C 1.253 176.218 174.900 0.109 0.000 1.146 69 G CA 0.683 45.664 45.100 -0.199 0.000 0.793 69 G HN 0.319 nan 8.290 nan 0.000 0.537 70 L N -0.265 120.986 121.223 0.047 0.000 2.515 70 L HA 0.387 4.727 4.340 0.000 0.000 0.223 70 L C 1.772 178.421 176.870 -0.369 0.000 1.079 70 L CA 0.824 55.669 54.840 0.008 0.000 0.857 70 L CB -0.045 42.014 42.059 -0.000 0.000 1.050 70 L HN 0.357 nan 8.230 nan 0.000 0.476 71 G N 0.279 108.633 108.800 -0.744 0.000 2.291 71 G HA2 -0.046 3.914 3.960 0.000 0.000 0.271 71 G HA3 -0.046 3.914 3.960 0.000 0.000 0.271 71 G C 0.210 174.756 174.900 -0.590 0.000 1.099 71 G CA 0.159 44.377 45.100 -1.469 0.000 0.919 71 G HN 0.631 nan 8.290 nan 0.000 0.496 72 A N 0.966 123.617 122.820 -0.281 0.000 2.431 72 A HA 0.830 5.150 4.320 0.000 0.000 0.318 72 A C -1.636 175.918 177.584 -0.050 0.000 1.330 72 A CA -1.375 50.599 52.037 -0.106 0.000 0.804 72 A CB 1.839 20.842 19.000 0.006 0.000 1.135 72 A HN 0.233 nan 8.150 nan 0.000 0.483 73 P HA 0.043 nan 4.420 nan 0.000 0.270 73 P C 0.146 177.454 177.300 0.013 0.000 1.223 73 P CA -0.208 62.885 63.100 -0.012 0.000 0.785 73 P CB 0.814 32.510 31.700 -0.007 0.000 0.923 74 L N 1.876 123.109 121.223 0.017 0.000 2.499 74 L HA 0.043 4.383 4.340 0.000 0.000 0.273 74 L C 1.070 177.955 176.870 0.025 0.000 1.195 74 L CA 0.435 55.291 54.840 0.026 0.000 0.882 74 L CB 0.613 42.684 42.059 0.021 0.000 1.133 74 L HN 0.514 nan 8.230 nan 0.000 0.483 75 A N 4.349 127.183 122.820 0.022 0.000 2.287 75 A HA 0.658 4.978 4.320 0.000 0.000 0.214 75 A C 0.366 177.974 177.584 0.039 0.000 1.228 75 A CA 0.623 52.674 52.037 0.023 0.000 0.939 75 A CB 0.379 19.384 19.000 0.009 0.000 0.992 75 A HN 0.821 nan 8.150 nan 0.000 0.502 76 A N 0.061 122.909 122.820 0.048 0.000 2.605 76 A HA 0.688 5.008 4.320 0.000 0.000 0.294 76 A C -0.847 176.850 177.584 0.188 0.000 1.062 76 A CA -0.497 51.616 52.037 0.127 0.000 0.682 76 A CB 0.918 20.017 19.000 0.164 0.000 1.278 76 A HN 0.787 nan 8.150 nan 0.000 0.410 77 R N -0.364 120.261 120.500 0.209 0.000 2.707 77 R HA 0.866 5.206 4.340 0.000 0.000 0.272 77 R C -1.288 174.945 176.300 -0.111 0.000 1.011 77 R CA -0.398 55.771 56.100 0.114 0.000 0.893 77 R CB 1.846 32.169 30.300 0.037 0.000 1.233 77 R HN 1.081 nan 8.270 nan 0.000 0.464 78 S N 0.797 116.291 115.700 -0.343 0.000 2.750 78 S HA 0.490 4.960 4.470 0.000 0.000 0.276 78 S C -1.768 172.616 174.600 -0.360 0.000 1.165 78 S CA -0.327 57.513 58.200 -0.600 0.000 1.047 78 S CB 0.750 63.081 63.200 -1.449 0.000 1.056 78 S HN 0.851 nan 8.310 nan 0.000 0.481 79 D N 2.807 123.071 120.400 -0.226 0.000 3.182 79 D HA 0.214 4.854 4.640 0.000 0.000 0.352 79 D C 0.961 177.225 176.300 -0.060 0.000 1.421 79 D CA -0.861 53.094 54.000 -0.074 0.000 0.912 79 D CB -0.341 40.477 40.800 0.030 0.000 1.461 79 D HN 0.349 nan 8.370 nan 0.000 0.548 80 L N 0.081 121.301 121.223 -0.006 0.000 2.089 80 L HA -0.193 4.147 4.340 0.000 0.000 0.213 80 L C 2.273 179.080 176.870 -0.105 0.000 1.079 80 L CA 2.199 56.947 54.840 -0.152 0.000 0.758 80 L CB -0.672 41.240 42.059 -0.244 0.000 0.891 80 L HN 0.605 nan 8.230 nan 0.000 0.433 81 S N -1.817 113.844 115.700 -0.064 0.000 2.474 81 S HA -0.111 4.360 4.470 0.000 0.000 0.235 81 S C 1.551 176.111 174.600 -0.067 0.000 0.997 81 S CA 1.099 59.265 58.200 -0.057 0.000 0.949 81 S CB -0.541 62.638 63.200 -0.035 0.000 0.766 81 S HN 0.575 nan 8.310 nan 0.000 0.517 82 T N -3.697 110.802 114.554 -0.091 0.000 3.174 82 T HA 0.599 4.949 4.350 0.000 0.000 0.269 82 T C 1.321 175.953 174.700 -0.113 0.000 1.017 82 T CA 0.299 62.338 62.100 -0.101 0.000 0.899 82 T CB 0.117 68.902 68.868 -0.138 0.000 1.077 82 T HN 1.073 nan 8.240 nan 0.000 0.552 83 G N 1.772 110.505 108.800 -0.112 0.000 2.176 83 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 83 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 83 G C -0.025 174.793 174.900 -0.137 0.000 0.979 83 G CA -0.129 44.904 45.100 -0.111 0.000 0.641 83 G HN 0.717 nan 8.290 nan 0.000 0.530 84 N N 0.967 119.564 118.700 -0.171 0.000 2.437 84 N HA 0.437 5.177 4.740 0.000 0.000 0.243 84 N C 1.287 176.702 175.510 -0.159 0.000 1.041 84 N CA 0.425 53.348 53.050 -0.211 0.000 0.940 84 N CB 1.076 39.351 38.487 -0.353 0.000 1.133 84 N HN 0.408 nan 8.380 nan 0.000 0.506 85 S N 1.927 117.536 115.700 -0.152 0.000 2.557 85 S HA 0.226 4.696 4.470 0.000 0.000 0.223 85 S C 1.305 175.924 174.600 0.033 0.000 0.969 85 S CA 0.125 58.198 58.200 -0.212 0.000 0.927 85 S CB 0.313 63.388 63.200 -0.208 0.000 0.806 85 S HN 0.445 nan 8.310 nan 0.000 0.489 86 A N 1.625 124.486 122.820 0.069 0.000 1.901 86 A HA 0.380 4.700 4.320 0.000 0.000 0.210 86 A C 0.796 178.457 177.584 0.129 0.000 1.208 86 A CA 0.831 52.956 52.037 0.145 0.000 0.644 86 A CB -0.435 18.645 19.000 0.134 0.000 0.863 86 A HN 0.906 nan 8.150 nan 0.000 0.454 87 H N -3.801 115.177 119.070 -0.153 0.000 2.980 87 H HA 0.770 5.326 4.556 0.000 0.000 0.367 87 H C -0.840 174.198 175.328 -0.484 0.000 1.206 87 H CA -0.565 55.123 56.048 -0.601 0.000 1.126 87 H CB 1.279 30.294 29.762 -1.245 0.000 1.838 87 H HN 0.228 nan 8.280 nan 0.000 0.552 88 A N 1.858 124.355 122.820 -0.538 0.000 2.271 88 A HA 0.634 4.954 4.320 0.000 0.000 0.317 88 A C -0.728 176.794 177.584 -0.103 0.000 1.245 88 A CA -0.593 51.248 52.037 -0.326 0.000 0.857 88 A CB 0.550 19.294 19.000 -0.427 0.000 1.175 88 A HN 0.637 nan 8.150 nan 0.000 0.512 89 S N 1.605 117.309 115.700 0.007 0.000 2.521 89 S HA 0.721 5.191 4.470 0.000 0.000 0.295 89 S C -0.831 173.872 174.600 0.171 0.000 1.098 89 S CA -0.383 57.909 58.200 0.152 0.000 0.999 89 S CB 1.031 64.441 63.200 0.349 0.000 1.034 89 S HN 0.593 nan 8.310 nan 0.000 0.483 90 L N 3.300 124.648 121.223 0.210 0.000 2.409 90 L HA 0.555 4.895 4.340 0.000 0.000 0.272 90 L C -1.094 175.895 176.870 0.199 0.000 0.980 90 L CA -0.631 54.319 54.840 0.183 0.000 0.826 90 L CB 1.621 43.757 42.059 0.128 0.000 1.268 90 L HN 0.331 nan 8.230 nan 0.000 0.407 91 L N 5.220 126.486 121.223 0.073 0.000 2.298 91 L HA 0.562 4.902 4.340 0.000 0.000 0.284 91 L C -0.760 176.116 176.870 0.010 0.000 1.013 91 L CA -0.334 54.445 54.840 -0.102 0.000 0.824 91 L CB 1.432 43.184 42.059 -0.512 0.000 1.221 91 L HN 0.593 nan 8.230 nan 0.000 0.418 92 L N 5.240 126.548 121.223 0.141 0.000 2.360 92 L HA 0.622 4.962 4.340 0.000 0.000 0.271 92 L C -0.072 176.883 176.870 0.141 0.000 1.057 92 L CA -0.675 54.261 54.840 0.160 0.000 0.803 92 L CB 1.846 44.062 42.059 0.262 0.000 1.207 92 L HN 0.580 nan 8.230 nan 0.000 0.445 93 R N 0.819 121.374 120.500 0.091 0.000 2.626 93 R HA 0.518 4.858 4.340 0.000 0.000 0.274 93 R C -1.607 174.718 176.300 0.041 0.000 1.031 93 R CA -0.325 55.815 56.100 0.068 0.000 0.898 93 R CB 2.138 32.453 30.300 0.023 0.000 1.222 93 R HN 0.598 nan 8.270 nan 0.000 0.455 94 S N 2.573 118.292 115.700 0.032 0.000 2.775 94 S HA 0.545 5.015 4.470 0.000 0.000 0.277 94 S C 0.243 174.839 174.600 -0.007 0.000 1.156 94 S CA 0.521 58.721 58.200 -0.001 0.000 1.081 94 S CB 0.952 64.144 63.200 -0.013 0.000 1.054 94 S HN 1.119 nan 8.310 nan 0.000 0.482 95 G N 4.251 113.054 108.800 0.004 0.000 2.596 95 G HA2 -0.285 3.675 3.960 0.000 0.000 0.304 95 G HA3 -0.285 3.675 3.960 0.000 0.000 0.304 95 G C 0.913 175.821 174.900 0.014 0.000 1.189 95 G CA 0.571 45.678 45.100 0.011 0.000 0.986 95 G HN 1.154 nan 8.290 nan 0.000 0.548 96 S N 0.479 116.183 115.700 0.007 0.000 2.575 96 S HA 0.379 4.849 4.470 0.000 0.000 0.215 96 S C 0.894 175.486 174.600 -0.013 0.000 0.966 96 S CA 0.055 58.271 58.200 0.027 0.000 0.911 96 S CB -0.061 63.177 63.200 0.063 0.000 0.780 96 S HN 0.445 nan 8.310 nan 0.000 0.514 97 L N 2.091 123.249 121.223 -0.108 0.000 2.290 97 L HA 0.345 4.685 4.340 0.000 0.000 0.284 97 L C -0.149 176.671 176.870 -0.084 0.000 1.078 97 L CA -0.054 54.612 54.840 -0.291 0.000 0.815 97 L CB 1.214 43.034 42.059 -0.399 0.000 1.162 97 L HN -0.023 nan 8.230 nan 0.000 0.435 98 S N 3.398 119.078 115.700 -0.032 0.000 2.659 98 S HA 0.592 5.062 4.470 0.000 0.000 0.312 98 S C -0.894 173.697 174.600 -0.014 0.000 1.114 98 S CA -0.457 57.758 58.200 0.024 0.000 1.063 98 S CB 0.775 63.985 63.200 0.016 0.000 0.996 98 S HN 0.214 nan 8.310 nan 0.000 0.478 99 F N 2.565 122.543 119.950 0.046 0.000 2.467 99 F HA 0.569 5.097 4.527 0.000 0.000 0.336 99 F C -0.285 175.406 175.800 -0.181 0.000 1.123 99 F CA -0.843 57.142 58.000 -0.025 0.000 0.964 99 F CB 1.312 40.363 39.000 0.085 0.000 1.136 99 F HN 0.355 nan 8.300 nan 0.000 0.447 100 L N 4.698 125.815 121.223 -0.176 0.000 2.307 100 L HA 0.637 4.977 4.340 0.000 0.000 0.284 100 L C -1.579 175.082 176.870 -0.349 0.000 1.023 100 L CA -0.343 54.383 54.840 -0.191 0.000 0.810 100 L CB 0.556 42.507 42.059 -0.180 0.000 1.231 100 L HN 0.344 nan 8.230 nan 0.000 0.423 101 F N 2.898 122.871 119.950 0.039 0.000 2.449 101 F HA 0.636 5.163 4.527 0.000 0.000 0.342 101 F C 0.218 176.051 175.800 0.055 0.000 1.127 101 F CA -0.450 57.575 58.000 0.040 0.000 0.975 101 F CB 2.113 41.107 39.000 -0.011 0.000 1.146 101 F HN 0.349 nan 8.300 nan 0.000 0.444 102 T N 2.611 117.284 114.554 0.197 0.000 2.886 102 T HA 0.830 5.181 4.350 0.000 0.000 0.292 102 T C -0.890 173.766 174.700 -0.074 0.000 1.012 102 T CA -0.742 61.389 62.100 0.053 0.000 0.982 102 T CB 1.726 70.613 68.868 0.033 0.000 1.018 102 T HN 0.708 nan 8.240 nan 0.000 0.451 103 A N 4.226 126.923 122.820 -0.205 0.000 2.435 103 A HA 0.954 5.274 4.320 0.000 0.000 0.304 103 A C -2.947 174.417 177.584 -0.368 0.000 1.064 103 A CA -1.966 49.931 52.037 -0.233 0.000 0.727 103 A CB 1.602 20.510 19.000 -0.154 0.000 1.284 103 A HN 0.535 nan 8.150 nan 0.000 0.415 104 P HA 0.389 nan 4.420 nan 0.000 0.286 104 P C -1.258 175.928 177.300 -0.190 0.000 1.261 104 P CA -0.128 62.899 63.100 -0.122 0.000 0.821 104 P CB 0.671 32.467 31.700 0.160 0.000 1.013 105 Y N 0.433 120.713 120.300 -0.034 0.000 2.301 105 Y HA 0.338 4.888 4.550 0.000 0.000 0.328 105 Y C 1.770 177.621 175.900 -0.082 0.000 1.242 105 Y CA -0.287 57.780 58.100 -0.055 0.000 1.323 105 Y CB 1.055 39.481 38.460 -0.056 0.000 1.266 105 Y HN 0.443 nan 8.280 nan 0.000 0.527 106 A N 1.296 124.119 122.820 0.006 0.000 1.963 106 A HA 0.109 4.429 4.320 0.000 0.000 0.207 106 A C 0.097 177.430 177.584 -0.417 0.000 1.243 106 A CA 0.374 52.244 52.037 -0.278 0.000 0.728 106 A CB 0.045 18.738 19.000 -0.511 0.000 0.895 106 A HN 0.700 nan 8.150 nan 0.000 0.467 107 H N -1.395 117.712 119.070 0.061 0.000 2.492 107 H HA 0.453 5.009 4.556 0.000 0.000 0.345 107 H C 0.927 176.255 175.328 -0.001 0.000 1.136 107 H CA -0.205 55.858 56.048 0.025 0.000 1.202 107 H CB 1.132 30.902 29.762 0.014 0.000 1.524 107 H HN 0.564 nan 8.280 nan 0.000 0.506 108 G N 1.459 110.319 108.800 0.100 0.000 2.249 108 G HA2 -0.196 3.764 3.960 0.000 0.000 0.273 108 G HA3 -0.196 3.764 3.960 0.000 0.000 0.273 108 G C 0.276 175.169 174.900 -0.011 0.000 1.036 108 G CA 0.287 45.404 45.100 0.028 0.000 0.824 108 G HN 0.884 nan 8.290 nan 0.000 0.504 109 A N -0.309 122.516 122.820 0.010 0.000 2.309 109 A HA 0.628 4.948 4.320 0.000 0.000 0.298 109 A C 0.017 177.610 177.584 0.016 0.000 1.165 109 A CA -0.030 52.014 52.037 0.011 0.000 0.821 109 A CB 0.979 20.022 19.000 0.071 0.000 1.102 109 A HN 0.380 nan 8.150 nan 0.000 0.500 110 D N 2.354 122.757 120.400 0.005 0.000 2.441 110 D HA 0.507 5.147 4.640 0.000 0.000 0.231 110 D C 1.030 177.353 176.300 0.038 0.000 1.073 110 D CA 0.231 54.239 54.000 0.012 0.000 0.850 110 D CB 1.363 42.157 40.800 -0.010 0.000 1.062 110 D HN 0.456 nan 8.370 nan 0.000 0.524 111 A N 3.886 126.744 122.820 0.062 0.000 1.948 111 A HA -0.129 4.191 4.320 0.000 0.000 0.220 111 A C 2.106 179.743 177.584 0.088 0.000 1.177 111 A CA 1.985 54.081 52.037 0.099 0.000 0.636 111 A CB -0.575 18.478 19.000 0.088 0.000 0.815 111 A HN 0.653 nan 8.150 nan 0.000 0.449 112 A N -0.295 122.559 122.820 0.056 0.000 2.024 112 A HA -0.105 4.215 4.320 0.000 0.000 0.220 112 A C 2.223 179.827 177.584 0.034 0.000 1.164 112 A CA 2.254 54.320 52.037 0.048 0.000 0.643 112 A CB -1.320 17.699 19.000 0.031 0.000 0.806 112 A HN 0.892 nan 8.150 nan 0.000 0.451 113 T N -2.145 112.415 114.554 0.011 0.000 3.215 113 T HA 0.483 4.833 4.350 0.000 0.000 0.254 113 T C 0.705 175.369 174.700 -0.061 0.000 1.149 113 T CA 0.346 62.428 62.100 -0.030 0.000 1.042 113 T CB -0.686 68.144 68.868 -0.062 0.000 0.966 113 T HN 0.659 nan 8.240 nan 0.000 0.534 114 A N 0.617 123.443 122.820 0.009 0.000 2.511 114 A HA 0.694 5.014 4.320 0.000 0.000 0.242 114 A C 1.725 179.350 177.584 0.069 0.000 1.069 114 A CA 0.056 52.119 52.037 0.042 0.000 0.763 114 A CB -0.076 19.100 19.000 0.294 0.000 1.001 114 A HN 0.584 nan 8.150 nan 0.000 0.498 115 A N 2.636 125.489 122.820 0.055 0.000 2.021 115 A HA 0.276 4.596 4.320 0.000 0.000 0.216 115 A C 0.668 178.409 177.584 0.262 0.000 1.163 115 A CA 0.687 52.781 52.037 0.095 0.000 0.676 115 A CB -0.010 18.934 19.000 -0.094 0.000 0.818 115 A HN 0.591 nan 8.150 nan 0.000 0.453 116 L N 1.252 122.706 121.223 0.385 0.000 2.287 116 L HA 0.269 4.609 4.340 0.000 0.000 0.280 116 L C -1.633 175.301 176.870 0.108 0.000 1.055 116 L CA -1.751 53.210 54.840 0.202 0.000 0.863 116 L CB 0.685 42.824 42.059 0.133 0.000 1.245 116 L HN 0.141 nan 8.230 nan 0.000 0.432 117 P HA -0.146 nan 4.420 nan 0.000 0.221 117 P C 1.167 178.190 177.300 -0.462 0.000 1.145 117 P CA 0.961 64.024 63.100 -0.063 0.000 0.795 117 P CB 0.352 32.104 31.700 0.087 0.000 0.775 118 S N -1.603 113.611 115.700 -0.810 0.000 2.489 118 S HA -0.060 4.410 4.470 0.000 0.000 0.228 118 S C 0.677 175.099 174.600 -0.297 0.000 0.995 118 S CA -0.425 57.113 58.200 -1.104 0.000 0.934 118 S CB -1.319 61.367 63.200 -0.857 0.000 0.771 118 S HN 0.009 nan 8.310 nan 0.000 0.522 119 F N 3.550 123.387 119.950 -0.188 0.000 2.572 119 F HA 0.401 4.928 4.527 0.000 0.000 0.370 119 F C 0.418 176.199 175.800 -0.033 0.000 1.103 119 F CA -0.025 57.945 58.000 -0.050 0.000 1.286 119 F CB 0.630 39.543 39.000 -0.144 0.000 1.105 119 F HN 0.119 nan 8.300 nan 0.000 0.583 120 S N 5.289 120.371 115.700 -1.030 0.000 2.707 120 S HA 0.627 5.097 4.470 0.000 0.000 0.303 120 S C 0.487 174.427 174.600 -1.100 0.000 1.132 120 S CA -0.265 57.516 58.200 -0.699 0.000 1.046 120 S CB 1.136 64.160 63.200 -0.294 0.000 1.004 120 S HN 1.035 nan 8.310 nan 0.000 0.483 121 A N 5.046 127.478 122.820 -0.646 0.000 1.883 121 A HA 0.080 4.400 4.320 0.000 0.000 0.217 121 A C 2.318 179.727 177.584 -0.292 0.000 1.186 121 A CA 2.106 53.929 52.037 -0.357 0.000 0.624 121 A CB -1.371 17.616 19.000 -0.021 0.000 0.822 121 A HN 1.379 nan 8.150 nan 0.000 0.444 122 A N -0.469 122.232 122.820 -0.199 0.000 1.930 122 A HA 0.207 4.527 4.320 0.000 0.000 0.217 122 A C 2.478 179.997 177.584 -0.108 0.000 1.175 122 A CA 2.004 53.971 52.037 -0.117 0.000 0.627 122 A CB -0.919 18.040 19.000 -0.069 0.000 0.815 122 A HN 1.074 nan 8.150 nan 0.000 0.443 123 A N -0.216 122.519 122.820 -0.142 0.000 1.930 123 A HA 0.230 4.551 4.320 0.000 0.000 0.217 123 A C 2.461 180.058 177.584 0.022 0.000 1.175 123 A CA 1.837 53.871 52.037 -0.006 0.000 0.627 123 A CB -0.864 18.169 19.000 0.055 0.000 0.815 123 A HN 0.962 nan 8.150 nan 0.000 0.443 124 A N -0.047 122.531 122.820 -0.403 0.000 1.898 124 A HA -0.129 4.191 4.320 0.000 0.000 0.216 124 A C 2.241 179.748 177.584 -0.127 0.000 1.181 124 A CA 1.377 53.035 52.037 -0.632 0.000 0.620 124 A CB -0.449 17.824 19.000 -1.213 0.000 0.819 124 A HN 0.533 nan 8.150 nan 0.000 0.442 125 R N -1.092 119.339 120.500 -0.114 0.000 2.081 125 R HA -0.149 4.191 4.340 0.000 0.000 0.235 125 R C 2.443 178.764 176.300 0.034 0.000 1.131 125 R CA 1.638 57.722 56.100 -0.026 0.000 0.960 125 R CB -0.296 29.978 30.300 -0.044 0.000 0.856 125 R HN 0.426 nan 8.270 nan 0.000 0.436 126 R N 0.662 121.188 120.500 0.042 0.000 2.096 126 R HA -0.134 4.206 4.340 0.000 0.000 0.235 126 R C 1.872 178.217 176.300 0.075 0.000 1.127 126 R CA 1.384 57.509 56.100 0.041 0.000 0.968 126 R CB -0.740 29.585 30.300 0.041 0.000 0.861 126 R HN 0.180 nan 8.270 nan 0.000 0.440 127 F N 0.417 120.404 119.950 0.061 0.000 2.134 127 F HA -0.058 4.469 4.527 0.000 0.000 0.299 127 F C 1.978 177.843 175.800 0.108 0.000 1.097 127 F CA 1.674 59.771 58.000 0.162 0.000 1.264 127 F CB -0.627 38.668 39.000 0.491 0.000 1.001 127 F HN 0.128 nan 8.300 nan 0.000 0.479 128 A N 0.200 123.268 122.820 0.414 0.000 1.898 128 A HA 0.002 4.322 4.320 0.000 0.000 0.216 128 A C 2.337 179.956 177.584 0.058 0.000 1.181 128 A CA 1.556 53.757 52.037 0.273 0.000 0.620 128 A CB -1.498 17.632 19.000 0.217 0.000 0.819 128 A HN 0.470 nan 8.150 nan 0.000 0.442 129 A N -0.491 122.328 122.820 -0.001 0.000 2.066 129 A HA -0.065 4.255 4.320 0.000 0.000 0.218 129 A C 1.675 179.165 177.584 -0.157 0.000 1.157 129 A CA 1.696 53.700 52.037 -0.056 0.000 0.670 129 A CB -0.343 18.630 19.000 -0.044 0.000 0.804 129 A HN 0.440 nan 8.150 nan 0.000 0.453 130 D N -1.040 119.174 120.400 -0.310 0.000 2.144 130 D HA -0.033 4.607 4.640 0.000 0.000 0.207 130 D C 1.362 177.258 176.300 -0.674 0.000 0.970 130 D CA 1.190 54.849 54.000 -0.570 0.000 0.853 130 D CB -0.214 40.022 40.800 -0.940 0.000 1.007 130 D HN 0.616 nan 8.370 nan 0.000 0.469 131 H N -0.813 118.013 119.070 -0.406 0.000 2.827 131 H HA 0.401 4.957 4.556 0.000 0.000 0.269 131 H C 1.468 176.697 175.328 -0.166 0.000 1.031 131 H CA 0.577 56.336 56.048 -0.482 0.000 1.202 131 H CB 0.847 30.103 29.762 -0.843 0.000 1.511 131 H HN 0.123 nan 8.280 nan 0.000 0.517 132 G N 1.886 110.704 108.800 0.031 0.000 2.598 132 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 132 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 132 G C -0.356 174.685 174.900 0.234 0.000 1.302 132 G CA -0.200 44.973 45.100 0.121 0.000 0.903 132 G HN 0.321 nan 8.290 nan 0.000 0.575 133 L N 1.173 122.544 121.223 0.247 0.000 2.562 133 L HA 0.579 4.919 4.340 0.000 0.000 0.271 133 L C 0.769 177.845 176.870 0.345 0.000 1.167 133 L CA 1.565 56.591 54.840 0.309 0.000 0.917 133 L CB -0.266 41.969 42.059 0.294 0.000 1.187 133 L HN 2.074 nan 8.230 nan 0.000 0.482 134 A N 4.054 127.136 122.820 0.435 0.000 2.610 134 A HA 0.660 4.980 4.320 0.000 0.000 0.291 134 A C -1.211 176.614 177.584 0.401 0.000 1.086 134 A CA -0.691 51.602 52.037 0.427 0.000 0.677 134 A CB 1.008 20.284 19.000 0.460 0.000 1.278 134 A HN 0.334 nan 8.150 nan 0.000 0.414 135 V N 1.761 121.834 119.914 0.264 0.000 2.479 135 V HA 0.225 4.345 4.120 0.000 0.000 0.281 135 V C 1.455 177.616 176.094 0.112 0.000 1.031 135 V CA 0.756 63.116 62.300 0.099 0.000 1.038 135 V CB 0.719 32.554 31.823 0.020 0.000 0.981 135 V HN 1.038 nan 8.190 nan 0.000 0.478 136 R N 4.789 125.160 120.500 -0.215 0.000 2.123 136 R HA 0.430 4.770 4.340 0.000 0.000 0.209 136 R C 0.521 176.535 176.300 -0.476 0.000 1.078 136 R CA 1.118 56.872 56.100 -0.576 0.000 1.028 136 R CB 0.271 29.618 30.300 -1.589 0.000 0.939 136 R HN 0.719 nan 8.270 nan 0.000 0.463 137 A N 0.475 123.050 122.820 -0.408 0.000 2.371 137 A HA 0.666 4.986 4.320 0.000 0.000 0.311 137 A C -1.444 175.966 177.584 -0.290 0.000 1.068 137 A CA -0.706 51.132 52.037 -0.331 0.000 0.744 137 A CB 2.156 20.979 19.000 -0.294 0.000 1.239 137 A HN 0.025 nan 8.150 nan 0.000 0.435 138 V N 2.217 121.959 119.914 -0.286 0.000 2.313 138 V HA 0.606 4.726 4.120 0.000 0.000 0.278 138 V C 0.447 176.403 176.094 -0.231 0.000 1.017 138 V CA -0.169 61.971 62.300 -0.267 0.000 0.823 138 V CB 0.958 32.660 31.823 -0.201 0.000 1.010 138 V HN 1.149 nan 8.190 nan 0.000 0.443 139 A N 6.817 129.444 122.820 -0.321 0.000 2.304 139 A HA 0.897 5.217 4.320 0.000 0.000 0.323 139 A C -0.679 176.897 177.584 -0.014 0.000 1.195 139 A CA -0.473 51.404 52.037 -0.265 0.000 0.826 139 A CB 0.683 19.275 19.000 -0.680 0.000 1.184 139 A HN 0.787 nan 8.150 nan 0.000 0.496 140 L N 1.742 123.038 121.223 0.122 0.000 2.334 140 L HA 0.607 4.947 4.340 0.000 0.000 0.273 140 L C 0.616 177.600 176.870 0.191 0.000 1.013 140 L CA -0.770 54.180 54.840 0.183 0.000 0.816 140 L CB 1.587 43.790 42.059 0.240 0.000 1.278 140 L HN 0.812 nan 8.230 nan 0.000 0.431 141 R N 1.979 122.571 120.500 0.152 0.000 2.254 141 R HA 0.605 4.945 4.340 0.000 0.000 0.318 141 R C -0.837 175.453 176.300 -0.018 0.000 1.031 141 R CA -0.411 55.726 56.100 0.063 0.000 0.905 141 R CB 1.223 31.583 30.300 0.099 0.000 1.050 141 R HN 0.581 nan 8.270 nan 0.000 0.456 142 V N 0.912 120.802 119.914 -0.040 0.000 3.158 142 V HA 0.672 4.792 4.120 0.000 0.000 0.315 142 V C 0.830 176.864 176.094 -0.099 0.000 1.148 142 V CA -0.126 62.140 62.300 -0.057 0.000 1.042 142 V CB 1.374 33.204 31.823 0.011 0.000 1.101 142 V HN 0.843 nan 8.190 nan 0.000 0.448 143 A N -0.037 122.761 122.820 -0.036 0.000 1.858 143 A HA 0.032 4.352 4.320 0.000 0.000 0.216 143 A C 0.995 178.560 177.584 -0.031 0.000 1.190 143 A CA 2.126 54.169 52.037 0.011 0.000 0.617 143 A CB -0.510 18.579 19.000 0.149 0.000 0.827 143 A HN 1.047 nan 8.150 nan 0.000 0.443 144 D N -2.509 117.878 120.400 -0.021 0.000 2.736 144 D HA 0.541 5.181 4.640 0.000 0.000 0.243 144 D C 0.616 176.881 176.300 -0.058 0.000 1.304 144 D CA 0.278 54.257 54.000 -0.034 0.000 0.934 144 D CB 1.707 42.496 40.800 -0.018 0.000 1.382 144 D HN 0.094 nan 8.370 nan 0.000 0.571 145 A N 3.734 126.536 122.820 -0.031 0.000 1.940 145 A HA -0.176 4.144 4.320 0.000 0.000 0.219 145 A C 1.788 179.369 177.584 -0.005 0.000 1.176 145 A CA 1.529 53.563 52.037 -0.005 0.000 0.631 145 A CB -0.274 18.772 19.000 0.075 0.000 0.814 145 A HN 0.718 nan 8.150 nan 0.000 0.446 146 E N -0.459 119.738 120.200 -0.005 0.000 2.047 146 E HA -0.251 4.099 4.350 0.000 0.000 0.191 146 E C 1.699 178.309 176.600 0.016 0.000 0.987 146 E CA 1.347 57.754 56.400 0.011 0.000 0.799 146 E CB -0.161 29.536 29.700 -0.005 0.000 0.752 146 E HN 0.600 nan 8.360 nan 0.000 0.449 147 D N -0.134 120.243 120.400 -0.038 0.000 2.144 147 D HA -0.120 4.520 4.640 0.000 0.000 0.199 147 D C 1.773 177.957 176.300 -0.194 0.000 0.984 147 D CA 1.483 55.446 54.000 -0.062 0.000 0.834 147 D CB -0.077 40.704 40.800 -0.032 0.000 0.955 147 D HN 0.247 nan 8.370 nan 0.000 0.465 148 A N -0.529 122.052 122.820 -0.398 0.000 1.898 148 A HA -0.079 4.241 4.320 0.000 0.000 0.216 148 A C 2.165 179.261 177.584 -0.813 0.000 1.181 148 A CA 1.168 52.522 52.037 -1.138 0.000 0.620 148 A CB -1.137 16.849 19.000 -1.690 0.000 0.819 148 A HN 0.410 nan 8.150 nan 0.000 0.442 149 F N 0.796 120.516 119.950 -0.383 0.000 2.051 149 F HA -0.164 4.364 4.527 0.000 0.000 0.296 149 F C 2.470 178.190 175.800 -0.135 0.000 1.122 149 F CA 1.998 59.938 58.000 -0.100 0.000 1.201 149 F CB -0.296 38.693 39.000 -0.018 0.000 0.978 149 F HN 0.102 nan 8.300 nan 0.000 0.472 150 R N 0.352 120.870 120.500 0.030 0.000 2.096 150 R HA -0.185 4.155 4.340 0.000 0.000 0.240 150 R C 2.395 178.610 176.300 -0.142 0.000 1.139 150 R CA 1.476 57.543 56.100 -0.055 0.000 0.952 150 R CB -1.111 29.210 30.300 0.034 0.000 0.854 150 R HN 0.427 nan 8.270 nan 0.000 0.436 151 A N 0.492 123.230 122.820 -0.136 0.000 1.969 151 A HA -0.112 4.209 4.320 0.000 0.000 0.218 151 A C 2.204 179.747 177.584 -0.068 0.000 1.169 151 A CA 1.518 53.512 52.037 -0.071 0.000 0.635 151 A CB -0.255 18.750 19.000 0.008 0.000 0.810 151 A HN 0.218 nan 8.150 nan 0.000 0.445 152 S N -0.437 115.154 115.700 -0.182 0.000 2.345 152 S HA -0.120 4.350 4.470 0.000 0.000 0.219 152 S C 2.044 176.495 174.600 -0.248 0.000 1.031 152 S CA 1.552 59.692 58.200 -0.100 0.000 0.984 152 S CB -0.612 62.513 63.200 -0.125 0.000 0.874 152 S HN 0.834 nan 8.310 nan 0.000 0.451 153 V N 0.556 120.204 119.914 -0.443 0.000 2.626 153 V HA 0.103 4.223 4.120 0.000 0.000 0.252 153 V C 2.157 178.129 176.094 -0.203 0.000 1.067 153 V CA 1.301 63.361 62.300 -0.399 0.000 1.081 153 V CB -1.382 30.102 31.823 -0.565 0.000 0.686 153 V HN 0.389 nan 8.190 nan 0.000 0.468 154 A N 0.501 123.227 122.820 -0.156 0.000 2.121 154 A HA 0.379 4.699 4.320 0.000 0.000 0.218 154 A C 2.059 179.620 177.584 -0.037 0.000 1.154 154 A CA 1.549 53.540 52.037 -0.076 0.000 0.679 154 A CB -0.524 18.445 19.000 -0.051 0.000 0.795 154 A HN 1.141 nan 8.150 nan 0.000 0.458 155 A N -2.252 120.553 122.820 -0.026 0.000 2.637 155 A HA 0.508 4.828 4.320 0.000 0.000 0.293 155 A C 1.328 178.943 177.584 0.051 0.000 1.216 155 A CA 0.831 52.884 52.037 0.026 0.000 0.956 155 A CB -0.556 18.481 19.000 0.062 0.000 1.174 155 A HN 1.679 nan 8.150 nan 0.000 0.525 156 G N -1.169 107.637 108.800 0.010 0.000 2.278 156 G HA2 0.133 4.093 3.960 0.000 0.000 0.210 156 G HA3 0.133 4.093 3.960 0.000 0.000 0.210 156 G C 0.642 175.570 174.900 0.047 0.000 1.000 156 G CA -0.045 45.097 45.100 0.070 0.000 0.635 156 G HN 1.703 nan 8.290 nan 0.000 0.495 157 A N 0.989 123.658 122.820 -0.252 0.000 2.540 157 A HA 0.545 4.865 4.320 0.000 0.000 0.239 157 A C 0.796 178.230 177.584 -0.250 0.000 1.061 157 A CA 0.509 52.172 52.037 -0.623 0.000 0.758 157 A CB 0.054 18.297 19.000 -1.262 0.000 0.991 157 A HN 0.551 nan 8.150 nan 0.000 0.502 158 R N 3.461 123.922 120.500 -0.065 0.000 2.267 158 R HA 0.272 4.612 4.340 0.000 0.000 0.319 158 R C -2.411 173.825 176.300 -0.107 0.000 1.067 158 R CA -1.436 54.630 56.100 -0.056 0.000 0.936 158 R CB 0.487 30.771 30.300 -0.027 0.000 1.006 158 R HN 0.569 nan 8.270 nan 0.000 0.452 159 P HA 0.020 nan 4.420 nan 0.000 0.271 159 P C -0.552 176.806 177.300 0.097 0.000 1.216 159 P CA 0.123 63.248 63.100 0.042 0.000 0.776 159 P CB 1.674 33.463 31.700 0.148 0.000 0.881 160 A N 3.173 126.088 122.820 0.158 0.000 1.988 160 A HA 0.350 4.670 4.320 0.000 0.000 0.201 160 A C 0.050 177.767 177.584 0.222 0.000 1.410 160 A CA 0.542 52.655 52.037 0.126 0.000 0.832 160 A CB 0.152 19.184 19.000 0.055 0.000 0.981 160 A HN 0.506 nan 8.150 nan 0.000 0.492 161 F N -0.554 119.415 119.950 0.032 0.000 2.605 161 F HA 0.558 5.085 4.527 0.000 0.000 0.320 161 F C 0.259 175.902 175.800 -0.262 0.000 1.159 161 F CA -0.779 57.183 58.000 -0.064 0.000 0.999 161 F CB 0.918 39.883 39.000 -0.058 0.000 1.258 161 F HN 0.236 nan 8.300 nan 0.000 0.464 162 G N 5.243 113.488 108.800 -0.925 0.000 2.491 162 G HA2 0.421 4.381 3.960 0.000 0.000 0.242 162 G HA3 0.421 4.381 3.960 0.000 0.000 0.242 162 G C -2.671 171.681 174.900 -0.915 0.000 1.266 162 G CA -1.183 43.264 45.100 -1.088 0.000 0.844 162 G HN 0.454 nan 8.290 nan 0.000 0.571 163 P HA 0.186 nan 4.420 nan 0.000 0.267 163 P C -0.148 177.015 177.300 -0.229 0.000 1.200 163 P CA 0.144 63.017 63.100 -0.379 0.000 0.772 163 P CB 1.108 32.632 31.700 -0.293 0.000 0.855 164 V N -1.463 118.417 119.914 -0.056 0.000 3.178 164 V HA 0.503 4.623 4.120 0.000 0.000 0.302 164 V C -1.082 175.046 176.094 0.057 0.000 1.262 164 V CA -1.169 61.135 62.300 0.007 0.000 1.030 164 V CB 1.986 33.871 31.823 0.104 0.000 1.074 164 V HN 0.443 nan 8.190 nan 0.000 0.438 165 D N 1.071 121.505 120.400 0.057 0.000 2.232 165 D HA 0.574 5.214 4.640 0.000 0.000 0.242 165 D C 0.765 177.122 176.300 0.095 0.000 1.093 165 D CA -0.486 53.562 54.000 0.080 0.000 0.845 165 D CB 1.617 42.454 40.800 0.062 0.000 1.124 165 D HN 0.624 nan 8.370 nan 0.000 0.467 166 L N 3.001 124.296 121.223 0.121 0.000 2.529 166 L HA 0.416 4.757 4.340 0.000 0.000 0.223 166 L C 1.184 178.099 176.870 0.074 0.000 1.113 166 L CA 0.202 55.093 54.840 0.085 0.000 0.861 166 L CB -0.632 41.455 42.059 0.046 0.000 1.012 166 L HN 0.674 nan 8.230 nan 0.000 0.461 167 G N -0.119 108.754 108.800 0.121 0.000 2.459 167 G HA2 -0.090 3.870 3.960 0.000 0.000 0.685 167 G HA3 -0.090 3.870 3.960 0.000 0.000 0.685 167 G C -0.094 174.930 174.900 0.207 0.000 1.303 167 G CA -0.789 44.381 45.100 0.116 0.000 0.907 167 G HN 0.142 nan 8.290 nan 0.000 0.632 168 R N -0.733 119.871 120.500 0.173 0.000 3.502 168 R HA -0.175 4.165 4.340 0.000 0.000 0.266 168 R C 1.739 178.176 176.300 0.229 0.000 1.077 168 R CA 2.151 58.379 56.100 0.213 0.000 0.718 168 R CB -1.519 28.942 30.300 0.269 0.000 1.120 168 R HN 2.772 nan 8.270 nan 0.000 0.457 169 G N -1.432 107.463 108.800 0.158 0.000 2.179 169 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 169 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 169 G C 0.173 175.117 174.900 0.073 0.000 0.977 169 G CA 0.249 45.396 45.100 0.078 0.000 0.641 169 G HN 0.325 nan 8.290 nan 0.000 0.533 170 F N 1.256 121.250 119.950 0.073 0.000 2.456 170 F HA 0.664 5.191 4.527 0.000 0.000 0.358 170 F C 1.239 177.071 175.800 0.053 0.000 1.095 170 F CA 0.012 58.058 58.000 0.078 0.000 1.216 170 F CB 0.829 39.834 39.000 0.009 0.000 1.125 170 F HN -0.005 nan 8.300 nan 0.000 0.549 171 R N 3.118 123.756 120.500 0.230 0.000 2.750 171 R HA 0.801 5.141 4.340 0.000 0.000 0.281 171 R C -1.732 174.656 176.300 0.145 0.000 0.972 171 R CA -1.141 55.045 56.100 0.143 0.000 0.912 171 R CB 2.472 32.817 30.300 0.075 0.000 1.187 171 R HN 0.679 nan 8.270 nan 0.000 0.464 172 L N 1.122 122.418 121.223 0.123 0.000 2.472 172 L HA 0.882 5.223 4.340 0.000 0.000 0.260 172 L C -1.761 175.189 176.870 0.133 0.000 0.963 172 L CA -0.295 54.624 54.840 0.133 0.000 0.829 172 L CB 2.159 44.292 42.059 0.123 0.000 1.348 172 L HN 0.850 nan 8.230 nan 0.000 0.408 173 A N 3.242 126.152 122.820 0.149 0.000 2.581 173 A HA 0.878 5.198 4.320 0.000 0.000 0.290 173 A C -1.681 175.971 177.584 0.113 0.000 1.119 173 A CA -0.548 51.555 52.037 0.110 0.000 0.670 173 A CB 1.985 21.004 19.000 0.032 0.000 1.280 173 A HN 0.696 nan 8.150 nan 0.000 0.425 174 E N -0.968 119.303 120.200 0.119 0.000 2.372 174 E HA 0.562 4.913 4.350 0.000 0.000 0.279 174 E C -1.380 175.253 176.600 0.056 0.000 0.946 174 E CA -0.733 55.661 56.400 -0.009 0.000 0.769 174 E CB 2.736 32.444 29.700 0.014 0.000 1.230 174 E HN 1.156 nan 8.360 nan 0.000 0.442 175 V N -1.586 118.244 119.914 -0.140 0.000 3.130 175 V HA 0.548 4.668 4.120 0.000 0.000 0.310 175 V C -0.661 175.333 176.094 -0.166 0.000 1.158 175 V CA -1.076 61.131 62.300 -0.155 0.000 1.029 175 V CB 1.907 33.506 31.823 -0.373 0.000 1.057 175 V HN 0.627 nan 8.190 nan 0.000 0.436 176 E N 1.014 121.146 120.200 -0.113 0.000 2.316 176 E HA 0.259 4.609 4.350 0.000 0.000 0.275 176 E C -0.051 176.587 176.600 0.062 0.000 1.029 176 E CA -0.388 55.987 56.400 -0.041 0.000 0.871 176 E CB 1.860 31.556 29.700 -0.006 0.000 1.022 176 E HN 0.639 nan 8.360 nan 0.000 0.418 177 L N 4.647 125.810 121.223 -0.100 0.000 2.194 177 L HA 0.107 4.447 4.340 0.000 0.000 0.197 177 L C -0.401 176.378 176.870 -0.152 0.000 1.106 177 L CA 1.391 56.061 54.840 -0.284 0.000 0.785 177 L CB 0.152 41.725 42.059 -0.811 0.000 0.960 177 L HN 0.590 nan 8.230 nan 0.000 0.465 178 Y N -2.748 117.546 120.300 -0.011 0.000 2.565 178 Y HA 0.610 5.160 4.550 0.000 0.000 0.330 178 Y C 0.473 176.372 175.900 -0.002 0.000 1.150 178 Y CA -1.429 56.665 58.100 -0.009 0.000 1.055 178 Y CB -0.111 38.330 38.460 -0.032 0.000 1.337 178 Y HN 0.405 nan 8.280 nan 0.000 0.457 179 G N 1.601 110.523 108.800 0.204 0.000 2.634 179 G HA2 -0.331 3.629 3.960 0.000 0.000 0.309 179 G HA3 -0.331 3.629 3.960 0.000 0.000 0.309 179 G C 0.097 175.073 174.900 0.126 0.000 1.265 179 G CA 1.013 46.210 45.100 0.162 0.000 0.998 179 G HN 0.812 nan 8.290 nan 0.000 0.551 180 D N 0.560 121.053 120.400 0.156 0.000 2.358 180 D HA 0.316 4.956 4.640 0.000 0.000 0.224 180 D C 0.685 177.085 176.300 0.166 0.000 1.123 180 D CA 0.225 54.348 54.000 0.204 0.000 0.833 180 D CB 0.514 41.548 40.800 0.391 0.000 0.946 180 D HN 0.291 nan 8.370 nan 0.000 0.505 181 V N 1.568 121.516 119.914 0.057 0.000 2.481 181 V HA 0.292 4.412 4.120 0.000 0.000 0.286 181 V C 0.572 176.532 176.094 -0.224 0.000 1.042 181 V CA -0.818 61.427 62.300 -0.092 0.000 0.928 181 V CB 1.751 33.491 31.823 -0.138 0.000 0.986 181 V HN -0.019 nan 8.190 nan 0.000 0.462 182 V N 3.406 123.158 119.914 -0.269 0.000 2.815 182 V HA 0.620 4.740 4.120 0.000 0.000 0.314 182 V C -0.466 175.450 176.094 -0.296 0.000 1.064 182 V CA -0.938 61.207 62.300 -0.259 0.000 0.952 182 V CB 2.070 33.759 31.823 -0.223 0.000 1.020 182 V HN 0.703 nan 8.190 nan 0.000 0.439 183 L N 3.858 124.910 121.223 -0.286 0.000 2.255 183 L HA 0.547 4.888 4.340 0.000 0.000 0.289 183 L C 0.235 176.846 176.870 -0.433 0.000 1.046 183 L CA -0.360 54.302 54.840 -0.296 0.000 0.816 183 L CB 0.914 42.864 42.059 -0.181 0.000 1.197 183 L HN 0.971 nan 8.230 nan 0.000 0.427 184 R N 4.077 124.381 120.500 -0.326 0.000 2.368 184 R HA 0.377 4.717 4.340 0.000 0.000 0.302 184 R C -1.712 174.493 176.300 -0.158 0.000 1.002 184 R CA -0.405 55.536 56.100 -0.265 0.000 0.929 184 R CB 1.045 31.259 30.300 -0.142 0.000 1.073 184 R HN 0.375 nan 8.270 nan 0.000 0.464 185 Y N 3.390 123.714 120.300 0.039 0.000 2.352 185 Y HA 0.388 4.938 4.550 0.000 0.000 0.339 185 Y C -0.002 175.911 175.900 0.022 0.000 0.992 185 Y CA -0.935 57.187 58.100 0.036 0.000 1.100 185 Y CB 2.036 40.507 38.460 0.020 0.000 1.192 185 Y HN 0.367 nan 8.280 nan 0.000 0.458 186 V N -0.083 119.926 119.914 0.158 0.000 2.876 186 V HA 1.007 5.128 4.120 0.000 0.000 0.312 186 V C -0.646 175.473 176.094 0.042 0.000 1.085 186 V CA -0.905 61.444 62.300 0.082 0.000 0.945 186 V CB 1.803 33.596 31.823 -0.051 0.000 1.017 186 V HN 0.800 nan 8.190 nan 0.000 0.428 187 S N 2.876 118.619 115.700 0.071 0.000 2.564 187 S HA 0.975 5.445 4.470 0.000 0.000 0.274 187 S C -1.158 173.401 174.600 -0.069 0.000 1.124 187 S CA -0.602 57.548 58.200 -0.084 0.000 0.869 187 S CB 1.821 64.976 63.200 -0.075 0.000 1.105 187 S HN 2.281 nan 8.310 nan 0.000 0.472 188 Y N -2.105 118.000 120.300 -0.324 0.000 2.620 188 Y HA 0.728 5.279 4.550 0.000 0.000 0.331 188 Y C -3.296 172.400 175.900 -0.340 0.000 1.173 188 Y CA -1.999 55.766 58.100 -0.558 0.000 1.076 188 Y CB -0.010 37.587 38.460 -1.439 0.000 1.336 188 Y HN 0.601 nan 8.280 nan 0.000 0.459 189 P HA 0.087 nan 4.420 nan 0.000 0.272 189 P C -0.138 177.149 177.300 -0.023 0.000 1.223 189 P CA 0.088 63.136 63.100 -0.087 0.000 0.784 189 P CB 1.207 32.885 31.700 -0.037 0.000 0.923 190 D N 1.502 121.884 120.400 -0.030 0.000 2.311 190 D HA -0.083 4.557 4.640 0.000 0.000 0.212 190 D C 1.990 178.333 176.300 0.070 0.000 0.972 190 D CA 1.397 55.409 54.000 0.020 0.000 0.887 190 D CB -0.467 40.335 40.800 0.003 0.000 0.915 190 D HN 0.634 nan 8.370 nan 0.000 0.497 191 G N 0.018 108.853 108.800 0.058 0.000 2.551 191 G HA2 0.030 3.990 3.960 0.000 0.000 0.216 191 G HA3 0.030 3.990 3.960 0.000 0.000 0.216 191 G C 1.575 176.532 174.900 0.095 0.000 1.137 191 G CA 0.592 45.733 45.100 0.068 0.000 0.798 191 G HN 0.316 nan 8.290 nan 0.000 0.536 192 A N 1.089 123.972 122.820 0.106 0.000 2.066 192 A HA 0.458 4.778 4.320 0.000 0.000 0.218 192 A C 2.638 180.316 177.584 0.158 0.000 1.157 192 A CA 1.485 53.597 52.037 0.125 0.000 0.670 192 A CB -0.437 18.545 19.000 -0.030 0.000 0.804 192 A HN 0.649 nan 8.150 nan 0.000 0.453 193 A N -0.186 122.757 122.820 0.206 0.000 2.148 193 A HA 0.004 4.324 4.320 0.000 0.000 0.222 193 A C 2.015 179.692 177.584 0.154 0.000 1.161 193 A CA 1.576 53.748 52.037 0.226 0.000 0.662 193 A CB -1.081 18.067 19.000 0.247 0.000 0.799 193 A HN 0.818 nan 8.150 nan 0.000 0.466 194 G N -0.202 108.677 108.800 0.131 0.000 3.061 194 G HA2 0.286 4.246 3.960 0.000 0.000 0.208 194 G HA3 0.286 4.246 3.960 0.000 0.000 0.208 194 G C 0.278 175.241 174.900 0.105 0.000 1.175 194 G CA 0.512 45.676 45.100 0.107 0.000 0.812 194 G HN 0.825 nan 8.290 nan 0.000 0.523 195 E N -0.332 119.941 120.200 0.122 0.000 2.263 195 E HA 0.509 4.859 4.350 0.000 0.000 0.264 195 E C -1.201 175.457 176.600 0.096 0.000 0.923 195 E CA -1.800 54.662 56.400 0.104 0.000 0.802 195 E CB 1.720 31.488 29.700 0.113 0.000 1.228 195 E HN -0.074 nan 8.360 nan 0.000 0.417 196 P HA -0.159 nan 4.420 nan 0.000 0.214 196 P C 0.499 177.907 177.300 0.179 0.000 1.169 196 P CA 1.576 64.748 63.100 0.120 0.000 0.908 196 P CB 0.107 31.887 31.700 0.132 0.000 0.791 197 F N -2.269 117.614 119.950 -0.112 0.000 1.837 197 F HA 0.358 4.885 4.527 0.000 0.000 0.229 197 F C -0.453 175.140 175.800 -0.345 0.000 1.246 197 F CA -0.360 57.500 58.000 -0.234 0.000 1.302 197 F CB 0.563 39.299 39.000 -0.440 0.000 1.918 197 F HN -0.343 nan 8.300 nan 0.000 0.224 198 L N 0.991 121.794 121.223 -0.700 0.000 2.424 198 L HA 0.483 4.823 4.340 0.000 0.000 0.258 198 L C -2.692 173.888 176.870 -0.483 0.000 0.995 198 L CA -2.142 52.120 54.840 -0.964 0.000 0.821 198 L CB 2.131 43.640 42.059 -0.917 0.000 1.383 198 L HN -0.101 nan 8.230 nan 0.000 0.410 199 P HA 0.080 nan 4.420 nan 0.000 0.264 199 P C 0.648 177.942 177.300 -0.010 0.000 1.183 199 P CA 1.090 64.046 63.100 -0.239 0.000 0.763 199 P CB 0.617 32.184 31.700 -0.222 0.000 0.807 200 G N 1.306 110.121 108.800 0.024 0.000 2.232 200 G HA2 -0.223 3.737 3.960 0.000 0.000 0.226 200 G HA3 -0.223 3.737 3.960 0.000 0.000 0.226 200 G C -0.152 174.728 174.900 -0.033 0.000 0.996 200 G CA -0.595 44.508 45.100 0.004 0.000 0.626 200 G HN 0.396 nan 8.290 nan 0.000 0.509 201 F N 1.979 121.914 119.950 -0.025 0.000 2.408 201 F HA 0.612 5.139 4.527 0.000 0.000 0.344 201 F C 0.647 176.456 175.800 0.015 0.000 1.112 201 F CA -0.823 57.196 58.000 0.031 0.000 1.096 201 F CB 1.552 40.634 39.000 0.137 0.000 1.129 201 F HN 0.090 nan 8.300 nan 0.000 0.486 202 E N 1.583 121.856 120.200 0.121 0.000 2.283 202 E HA 0.419 4.769 4.350 0.000 0.000 0.278 202 E C 0.158 176.825 176.600 0.111 0.000 1.027 202 E CA -0.543 55.904 56.400 0.079 0.000 0.843 202 E CB 1.046 30.758 29.700 0.020 0.000 1.062 202 E HN 0.830 nan 8.360 nan 0.000 0.401 203 G N 1.858 110.712 108.800 0.089 0.000 2.483 203 G HA2 0.339 4.299 3.960 0.000 0.000 0.248 203 G HA3 0.339 4.299 3.960 0.000 0.000 0.248 203 G C -0.714 174.223 174.900 0.060 0.000 1.248 203 G CA -0.392 44.757 45.100 0.082 0.000 0.838 203 G HN 0.363 nan 8.290 nan 0.000 0.566 204 V N 1.537 121.485 119.914 0.055 0.000 2.443 204 V HA 0.595 4.715 4.120 0.000 0.000 0.293 204 V C 0.546 176.661 176.094 0.036 0.000 1.021 204 V CA -0.876 61.448 62.300 0.041 0.000 0.848 204 V CB 1.140 32.986 31.823 0.039 0.000 0.998 204 V HN 1.121 nan 8.190 nan 0.000 0.424 205 A N 3.562 126.401 122.820 0.031 0.000 2.388 205 A HA 0.626 4.946 4.320 0.000 0.000 0.257 205 A C 0.674 178.273 177.584 0.026 0.000 1.095 205 A CA 0.108 52.162 52.037 0.029 0.000 0.791 205 A CB 0.580 19.596 19.000 0.027 0.000 1.029 205 A HN 1.264 nan 8.150 nan 0.000 0.489 206 S N 2.262 117.977 115.700 0.025 0.000 2.257 206 S HA 0.365 4.835 4.470 0.000 0.000 0.191 206 S C -1.547 173.068 174.600 0.024 0.000 1.386 206 S CA -0.718 57.496 58.200 0.023 0.000 1.233 206 S CB 0.351 63.563 63.200 0.021 0.000 1.138 206 S HN 0.598 nan 8.310 nan 0.000 0.483 207 P HA -0.013 nan 4.420 nan 0.000 0.215 207 P C 1.358 178.673 177.300 0.025 0.000 1.153 207 P CA 1.459 64.573 63.100 0.023 0.000 0.853 207 P CB -0.409 31.303 31.700 0.021 0.000 0.788 208 G N -0.804 108.011 108.800 0.025 0.000 3.314 208 G HA2 0.382 4.342 3.960 0.000 0.000 0.238 208 G HA3 0.382 4.342 3.960 0.000 0.000 0.238 208 G C 0.348 175.269 174.900 0.035 0.000 1.184 208 G CA 0.228 45.345 45.100 0.029 0.000 0.806 208 G HN 0.537 nan 8.290 nan 0.000 0.536 209 A N -0.015 122.824 122.820 0.032 0.000 2.331 209 A HA 0.881 5.201 4.320 0.000 0.000 0.320 209 A C -0.183 177.419 177.584 0.031 0.000 1.138 209 A CA -0.149 51.907 52.037 0.032 0.000 0.790 209 A CB 1.531 20.544 19.000 0.021 0.000 1.206 209 A HN 0.870 nan 8.150 nan 0.000 0.470 210 A N 2.571 125.416 122.820 0.042 0.000 2.386 210 A HA 0.715 5.035 4.320 0.000 0.000 0.311 210 A C -0.447 177.159 177.584 0.036 0.000 1.068 210 A CA -0.420 51.648 52.037 0.051 0.000 0.743 210 A CB 0.887 19.933 19.000 0.076 0.000 1.258 210 A HN 0.987 nan 8.150 nan 0.000 0.429 211 D N -0.645 119.764 120.400 0.014 0.000 2.451 211 D HA 0.386 5.027 4.640 0.000 0.000 0.259 211 D C -0.430 175.949 176.300 0.131 0.000 1.201 211 D CA -0.167 53.792 54.000 -0.067 0.000 1.028 211 D CB 0.235 41.002 40.800 -0.055 0.000 1.095 211 D HN 0.363 nan 8.370 nan 0.000 0.539 212 Y N -1.179 119.116 120.300 -0.009 0.000 2.607 212 Y HA 0.434 4.984 4.550 0.000 0.000 0.266 212 Y C 1.605 177.498 175.900 -0.011 0.000 1.178 212 Y CA -0.722 57.367 58.100 -0.018 0.000 1.226 212 Y CB 0.335 38.778 38.460 -0.029 0.000 1.144 212 Y HN 0.773 nan 8.280 nan 0.000 0.528 213 G N 0.036 108.907 108.800 0.117 0.000 2.176 213 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 213 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 213 G C -0.027 174.900 174.900 0.044 0.000 0.986 213 G CA -0.310 44.831 45.100 0.069 0.000 0.643 213 G HN 0.237 nan 8.290 nan 0.000 0.522 214 L N 1.681 122.926 121.223 0.037 0.000 2.410 214 L HA 0.455 4.795 4.340 0.000 0.000 0.273 214 L C 1.670 178.532 176.870 -0.014 0.000 1.152 214 L CA 0.560 55.406 54.840 0.010 0.000 0.855 214 L CB 1.374 43.440 42.059 0.010 0.000 1.129 214 L HN 0.385 nan 8.230 nan 0.000 0.463 215 S N 2.429 118.113 115.700 -0.027 0.000 2.589 215 S HA 0.237 4.707 4.470 0.000 0.000 0.235 215 S C 0.275 174.843 174.600 -0.053 0.000 1.051 215 S CA -0.626 57.558 58.200 -0.026 0.000 0.978 215 S CB 0.555 63.758 63.200 0.005 0.000 0.929 215 S HN 0.782 nan 8.310 nan 0.000 0.523 216 R N -0.655 119.785 120.500 -0.099 0.000 2.709 216 R HA 0.490 4.830 4.340 0.000 0.000 0.270 216 R C -1.901 174.292 176.300 -0.179 0.000 1.038 216 R CA -0.906 55.127 56.100 -0.111 0.000 0.872 216 R CB -0.035 30.289 30.300 0.039 0.000 1.259 216 R HN 0.073 nan 8.270 nan 0.000 0.473 217 F N 0.939 120.840 119.950 -0.082 0.000 2.443 217 F HA 0.148 4.675 4.527 0.000 0.000 0.353 217 F C 1.324 177.074 175.800 -0.083 0.000 1.101 217 F CA 0.259 58.118 58.000 -0.234 0.000 1.226 217 F CB 1.351 39.940 39.000 -0.686 0.000 1.140 217 F HN 0.810 nan 8.300 nan 0.000 0.557 218 D N 0.069 120.531 120.400 0.104 0.000 2.369 218 D HA -0.009 4.631 4.640 0.000 0.000 0.231 218 D C -0.257 176.237 176.300 0.323 0.000 0.967 218 D CA 0.664 54.773 54.000 0.183 0.000 0.905 218 D CB 0.395 41.275 40.800 0.134 0.000 1.044 218 D HN 0.575 nan 8.370 nan 0.000 0.487 219 H N -1.612 117.547 119.070 0.149 0.000 3.068 219 H HA 0.369 4.925 4.556 0.000 0.000 0.342 219 H C -1.430 173.882 175.328 -0.028 0.000 1.284 219 H CA -0.962 55.172 56.048 0.144 0.000 1.181 219 H CB 0.253 30.173 29.762 0.264 0.000 1.898 219 H HN -0.068 nan 8.280 nan 0.000 0.540 220 I N 2.670 123.267 120.570 0.044 0.000 2.439 220 I HA 0.250 4.420 4.170 0.000 0.000 0.285 220 I C -0.403 175.662 176.117 -0.086 0.000 1.021 220 I CA -1.061 60.162 61.300 -0.128 0.000 1.091 220 I CB 2.069 39.942 38.000 -0.213 0.000 1.242 220 I HN 0.254 nan 8.210 nan 0.000 0.439 221 V N 5.118 124.863 119.914 -0.281 0.000 2.394 221 V HA 0.623 4.743 4.120 0.000 0.000 0.282 221 V C 0.674 176.558 176.094 -0.349 0.000 1.031 221 V CA -0.396 61.711 62.300 -0.323 0.000 0.881 221 V CB 1.464 32.951 31.823 -0.559 0.000 0.982 221 V HN 0.872 nan 8.190 nan 0.000 0.451 222 G N 3.014 111.595 108.800 -0.366 0.000 2.400 222 G HA2 0.544 4.504 3.960 0.000 0.000 0.333 222 G HA3 0.544 4.504 3.960 0.000 0.000 0.333 222 G C -0.778 173.677 174.900 -0.741 0.000 1.143 222 G CA -0.631 44.013 45.100 -0.760 0.000 0.914 222 G HN 0.567 nan 8.290 nan 0.000 0.480 223 N N -0.200 118.042 118.700 -0.763 0.000 2.372 223 N HA 0.599 5.339 4.740 0.000 0.000 0.291 223 N C -0.153 175.134 175.510 -0.372 0.000 1.024 223 N CA -0.376 52.364 53.050 -0.517 0.000 0.873 223 N CB 2.172 40.328 38.487 -0.552 0.000 1.206 223 N HN 0.546 nan 8.380 nan 0.000 0.486 224 V N 0.138 119.913 119.914 -0.232 0.000 3.040 224 V HA 0.661 4.781 4.120 0.000 0.000 0.312 224 V C -1.963 174.111 176.094 -0.032 0.000 1.115 224 V CA -1.727 60.504 62.300 -0.115 0.000 0.998 224 V CB 2.586 34.349 31.823 -0.099 0.000 1.042 224 V HN 0.387 nan 8.190 nan 0.000 0.433 225 P HA 0.024 nan 4.420 nan 0.000 0.217 225 P C 0.090 177.406 177.300 0.027 0.000 1.151 225 P CA 1.134 64.261 63.100 0.045 0.000 0.828 225 P CB 0.392 32.132 31.700 0.067 0.000 0.788 226 E N -0.473 119.739 120.200 0.020 0.000 2.255 226 E HA 0.210 4.560 4.350 0.000 0.000 0.256 226 E C 0.483 177.096 176.600 0.020 0.000 0.887 226 E CA -0.506 55.905 56.400 0.019 0.000 0.782 226 E CB 2.290 32.010 29.700 0.032 0.000 1.214 226 E HN -0.054 nan 8.360 nan 0.000 0.417 227 L N 2.455 123.682 121.223 0.008 0.000 1.955 227 L HA -0.247 4.093 4.340 0.000 0.000 0.213 227 L C 2.268 179.167 176.870 0.048 0.000 1.072 227 L CA 2.122 56.973 54.840 0.019 0.000 0.755 227 L CB -0.281 41.779 42.059 0.001 0.000 0.888 227 L HN 0.743 nan 8.230 nan 0.000 0.432 228 A N 0.766 123.609 122.820 0.039 0.000 1.870 228 A HA -0.237 4.083 4.320 0.000 0.000 0.219 228 A C 0.008 177.637 177.584 0.076 0.000 1.224 228 A CA 2.611 54.678 52.037 0.049 0.000 0.650 228 A CB -2.383 16.639 19.000 0.035 0.000 0.836 228 A HN 0.500 nan 8.150 nan 0.000 0.454 229 P HA -0.130 nan 4.420 nan 0.000 0.216 229 P C 1.598 178.997 177.300 0.165 0.000 1.153 229 P CA 2.037 65.198 63.100 0.102 0.000 0.848 229 P CB -0.236 31.506 31.700 0.070 0.000 0.787 230 A N 0.697 123.613 122.820 0.159 0.000 1.873 230 A HA -0.020 4.300 4.320 0.000 0.000 0.215 230 A C 2.535 180.321 177.584 0.337 0.000 1.186 230 A CA 2.198 54.385 52.037 0.249 0.000 0.616 230 A CB -1.545 17.561 19.000 0.177 0.000 0.823 230 A HN 0.234 nan 8.150 nan 0.000 0.442 231 A N -0.303 122.652 122.820 0.226 0.000 1.930 231 A HA 0.238 4.558 4.320 0.000 0.000 0.217 231 A C 2.457 180.122 177.584 0.135 0.000 1.175 231 A CA 1.843 53.995 52.037 0.191 0.000 0.627 231 A CB -0.874 18.186 19.000 0.100 0.000 0.815 231 A HN 0.978 nan 8.150 nan 0.000 0.443 232 A N -1.097 121.808 122.820 0.142 0.000 1.877 232 A HA -0.085 4.235 4.320 0.000 0.000 0.216 232 A C 2.143 179.822 177.584 0.160 0.000 1.186 232 A CA 1.665 53.770 52.037 0.112 0.000 0.620 232 A CB -0.855 18.212 19.000 0.112 0.000 0.822 232 A HN 0.771 nan 8.150 nan 0.000 0.443 233 Y N -0.624 119.757 120.300 0.135 0.000 2.114 233 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 233 Y C 2.036 178.101 175.900 0.275 0.000 1.143 233 Y CA 2.033 60.259 58.100 0.211 0.000 1.135 233 Y CB -0.724 37.872 38.460 0.227 0.000 0.980 233 Y HN 0.311 nan 8.280 nan 0.000 0.499 234 F N 1.112 120.981 119.950 -0.136 0.000 2.051 234 F HA -0.113 4.414 4.527 0.000 0.000 0.296 234 F C 2.375 177.761 175.800 -0.690 0.000 1.122 234 F CA 1.753 59.434 58.000 -0.533 0.000 1.201 234 F CB -1.324 37.608 39.000 -0.113 0.000 0.978 234 F HN 0.125 nan 8.300 nan 0.000 0.472 235 A N 0.228 122.761 122.820 -0.479 0.000 1.972 235 A HA -0.002 4.318 4.320 0.000 0.000 0.219 235 A C 2.511 179.868 177.584 -0.378 0.000 1.169 235 A CA 1.526 53.249 52.037 -0.523 0.000 0.635 235 A CB -1.763 17.066 19.000 -0.284 0.000 0.810 235 A HN 0.538 nan 8.150 nan 0.000 0.446 236 G N -0.035 108.622 108.800 -0.238 0.000 2.421 236 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 236 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 236 G C 1.333 176.175 174.900 -0.097 0.000 1.171 236 G CA 1.301 46.334 45.100 -0.113 0.000 0.775 236 G HN 0.848 nan 8.290 nan 0.000 0.543 237 F N 1.467 121.285 119.950 -0.219 0.000 2.664 237 F HA 0.189 4.716 4.527 0.000 0.000 0.296 237 F C 2.316 178.050 175.800 -0.110 0.000 1.125 237 F CA 1.413 59.307 58.000 -0.176 0.000 1.444 237 F CB -0.620 38.228 39.000 -0.253 0.000 1.114 237 F HN 0.112 nan 8.300 nan 0.000 0.576 238 T N -3.896 110.305 114.554 -0.587 0.000 3.039 238 T HA 0.428 4.778 4.350 0.000 0.000 0.250 238 T C 1.890 176.223 174.700 -0.613 0.000 1.052 238 T CA 0.637 62.313 62.100 -0.705 0.000 1.125 238 T CB -0.282 67.517 68.868 -1.782 0.000 0.908 238 T HN 0.783 nan 8.240 nan 0.000 0.473 239 G N 1.125 109.664 108.800 -0.436 0.000 2.176 239 G HA2 -0.199 3.761 3.960 0.000 0.000 0.253 239 G HA3 -0.199 3.761 3.960 0.000 0.000 0.253 239 G C 0.085 174.935 174.900 -0.084 0.000 0.979 239 G CA -0.206 44.768 45.100 -0.211 0.000 0.641 239 G HN 0.624 nan 8.290 nan 0.000 0.530 240 F N 1.821 121.544 119.950 -0.378 0.000 2.572 240 F HA 0.385 4.912 4.527 0.000 0.000 0.370 240 F C 1.606 177.212 175.800 -0.323 0.000 1.103 240 F CA -0.197 57.560 58.000 -0.405 0.000 1.286 240 F CB 0.354 38.991 39.000 -0.605 0.000 1.105 240 F HN 0.479 nan 8.300 nan 0.000 0.583 241 H N -0.266 118.771 119.070 -0.055 0.000 2.517 241 H HA 0.321 4.877 4.556 0.000 0.000 0.346 241 H C -0.808 174.489 175.328 -0.052 0.000 1.222 241 H CA -1.235 54.766 56.048 -0.078 0.000 1.314 241 H CB 0.699 30.398 29.762 -0.106 0.000 1.609 241 H HN 0.577 nan 8.280 nan 0.000 0.571 242 E N 1.142 121.373 120.200 0.051 0.000 2.180 242 E HA 0.056 4.406 4.350 0.000 0.000 0.283 242 E C -0.537 176.138 176.600 0.126 0.000 1.061 242 E CA -0.378 56.037 56.400 0.025 0.000 0.861 242 E CB 0.280 29.989 29.700 0.015 0.000 1.056 242 E HN 0.655 nan 8.360 nan 0.000 0.407 243 F N 4.608 124.504 119.950 -0.089 0.000 2.274 243 F HA 0.372 4.899 4.527 0.000 0.000 0.288 243 F C 0.229 176.024 175.800 -0.009 0.000 1.069 243 F CA 0.803 58.794 58.000 -0.015 0.000 1.343 243 F CB 0.525 39.497 39.000 -0.047 0.000 1.089 243 F HN 0.507 nan 8.300 nan 0.000 0.517 244 A N -0.376 122.584 122.820 0.233 0.000 2.594 244 A HA 0.628 4.948 4.320 0.000 0.000 0.291 244 A C -1.406 176.078 177.584 -0.167 0.000 1.105 244 A CA -0.530 51.518 52.037 0.018 0.000 0.694 244 A CB 1.548 20.687 19.000 0.231 0.000 1.291 244 A HN 0.108 nan 8.150 nan 0.000 0.410 245 E N -0.022 119.893 120.200 -0.476 0.000 2.352 245 E HA 0.593 4.943 4.350 0.000 0.000 0.280 245 E C -2.228 173.910 176.600 -0.770 0.000 0.930 245 E CA -0.265 55.898 56.400 -0.396 0.000 0.765 245 E CB 1.672 31.248 29.700 -0.206 0.000 1.219 245 E HN 0.452 nan 8.360 nan 0.000 0.434 246 F N 1.070 120.992 119.950 -0.048 0.000 2.539 246 F HA 0.232 4.759 4.527 0.000 0.000 0.328 246 F C 0.555 176.317 175.800 -0.062 0.000 1.148 246 F CA -0.610 57.359 58.000 -0.052 0.000 0.940 246 F CB 2.282 41.246 39.000 -0.059 0.000 1.194 246 F HN 0.169 nan 8.300 nan 0.000 0.438 247 T N 3.026 117.607 114.554 0.044 0.000 3.336 247 T HA 0.408 4.758 4.350 0.000 0.000 0.384 247 T C -0.080 174.619 174.700 -0.003 0.000 1.704 247 T CA -0.123 61.983 62.100 0.010 0.000 1.334 247 T CB -0.503 68.356 68.868 -0.016 0.000 1.131 247 T HN 0.635 nan 8.240 nan 0.000 0.684 258 L N -2.369 118.891 121.223 0.062 0.000 2.775 258 L HA 0.790 5.130 4.340 0.000 0.000 0.263 258 L C -1.423 175.448 176.870 0.002 0.000 1.017 258 L CA -1.408 53.439 54.840 0.010 0.000 0.891 258 L CB 1.578 43.642 42.059 0.007 0.000 1.482 258 L HN 0.039 nan 8.230 nan 0.000 0.410 259 N N -0.293 118.401 118.700 -0.010 0.000 2.292 259 N HA 0.834 5.574 4.740 0.000 0.000 0.303 259 N C -1.534 173.986 175.510 0.016 0.000 1.140 259 N CA -0.715 52.341 53.050 0.010 0.000 0.788 259 N CB 2.389 40.870 38.487 -0.008 0.000 1.361 259 N HN 0.745 nan 8.380 nan 0.000 0.489 260 S N 0.826 116.562 115.700 0.061 0.000 2.541 260 S HA 0.511 4.982 4.470 0.000 0.000 0.271 260 S C -1.246 173.386 174.600 0.053 0.000 1.133 260 S CA -0.696 57.539 58.200 0.057 0.000 0.876 260 S CB 1.568 64.825 63.200 0.096 0.000 1.105 260 S HN 0.497 nan 8.310 nan 0.000 0.470 261 M N 2.451 122.055 119.600 0.007 0.000 2.464 261 M HA 0.622 5.102 4.480 0.000 0.000 0.308 261 M C -1.987 174.287 176.300 -0.043 0.000 1.127 261 M CA -0.712 54.578 55.300 -0.016 0.000 0.913 261 M CB 1.723 34.316 32.600 -0.010 0.000 1.689 261 M HN 0.496 nan 8.290 nan 0.000 0.445 262 V N 5.566 125.441 119.914 -0.066 0.000 2.350 262 V HA 0.431 4.551 4.120 0.000 0.000 0.285 262 V C -0.552 175.487 176.094 -0.091 0.000 1.014 262 V CA -0.854 61.370 62.300 -0.126 0.000 0.831 262 V CB 1.321 33.001 31.823 -0.240 0.000 1.000 262 V HN 0.639 nan 8.190 nan 0.000 0.433 263 L N 3.876 125.027 121.223 -0.121 0.000 2.360 263 L HA 0.932 5.272 4.340 0.000 0.000 0.271 263 L C 0.356 177.021 176.870 -0.342 0.000 1.057 263 L CA -0.020 54.683 54.840 -0.228 0.000 0.803 263 L CB 1.471 43.338 42.059 -0.319 0.000 1.207 263 L HN 0.810 nan 8.230 nan 0.000 0.445 264 A N 1.732 124.213 122.820 -0.564 0.000 2.587 264 A HA 0.648 4.968 4.320 0.000 0.000 0.293 264 A C -0.464 176.557 177.584 -0.938 0.000 1.087 264 A CA -0.737 50.860 52.037 -0.733 0.000 0.692 264 A CB 1.546 20.226 19.000 -0.533 0.000 1.291 264 A HN 0.752 nan 8.150 nan 0.000 0.407 265 N N 0.749 118.854 118.700 -0.991 0.000 2.374 265 N HA 0.086 4.827 4.740 0.000 0.000 0.284 265 N C 0.171 175.557 175.510 -0.206 0.000 1.280 265 N CA -0.233 52.355 53.050 -0.769 0.000 0.963 265 N CB -0.021 38.000 38.487 -0.776 0.000 1.141 265 N HN 0.506 nan 8.380 nan 0.000 0.565 266 N N -0.414 118.230 118.700 -0.093 0.000 2.120 266 N HA -0.153 4.588 4.740 0.000 0.000 0.188 266 N C 1.498 177.018 175.510 0.017 0.000 1.024 266 N CA 1.897 54.948 53.050 0.002 0.000 0.852 266 N CB -0.621 37.857 38.487 -0.015 0.000 1.003 266 N HN 0.772 nan 8.380 nan 0.000 0.424 267 S N -0.085 115.603 115.700 -0.020 0.000 2.527 267 S HA 0.054 4.524 4.470 0.000 0.000 0.222 267 S C 0.427 175.070 174.600 0.072 0.000 0.985 267 S CA 0.289 58.499 58.200 0.016 0.000 0.921 267 S CB -0.063 63.123 63.200 -0.023 0.000 0.772 267 S HN 0.330 nan 8.310 nan 0.000 0.529 268 E N 0.515 120.720 120.200 0.009 0.000 3.286 268 E HA -0.256 4.094 4.350 0.000 0.000 0.292 268 E C 0.389 176.960 176.600 -0.047 0.000 0.928 268 E CA 0.902 57.305 56.400 0.005 0.000 0.982 268 E CB -2.360 27.479 29.700 0.231 0.000 1.500 268 E HN 1.046 nan 8.360 nan 0.000 0.441 269 N N -0.553 118.107 118.700 -0.068 0.000 2.336 269 N HA 0.104 4.844 4.740 0.000 0.000 0.189 269 N C 0.127 175.549 175.510 -0.148 0.000 1.113 269 N CA -0.139 52.894 53.050 -0.030 0.000 0.858 269 N CB 0.681 39.182 38.487 0.024 0.000 0.970 269 N HN -0.084 nan 8.380 nan 0.000 0.471 270 V N 1.983 121.683 119.914 -0.357 0.000 2.350 270 V HA 0.371 4.491 4.120 0.000 0.000 0.285 270 V C -0.695 175.123 176.094 -0.460 0.000 1.014 270 V CA -0.638 61.254 62.300 -0.679 0.000 0.831 270 V CB 1.439 32.718 31.823 -0.906 0.000 1.000 270 V HN 0.203 nan 8.190 nan 0.000 0.433 271 L N 6.619 127.769 121.223 -0.122 0.000 2.349 271 L HA 0.633 4.973 4.340 0.000 0.000 0.278 271 L C -0.780 176.181 176.870 0.152 0.000 0.996 271 L CA -0.387 54.417 54.840 -0.060 0.000 0.825 271 L CB 1.854 43.910 42.059 -0.005 0.000 1.243 271 L HN 0.444 nan 8.230 nan 0.000 0.412 272 L N 5.225 126.495 121.223 0.078 0.000 2.462 272 L HA 0.434 4.774 4.340 0.000 0.000 0.255 272 L C -2.428 174.551 176.870 0.181 0.000 1.076 272 L CA -1.445 53.529 54.840 0.225 0.000 0.920 272 L CB 1.623 43.941 42.059 0.432 0.000 1.214 272 L HN 0.311 nan 8.230 nan 0.000 0.472 273 P HA 0.363 nan 4.420 nan 0.000 0.274 273 P C -0.899 176.391 177.300 -0.015 0.000 1.246 273 P CA -0.200 62.864 63.100 -0.061 0.000 0.795 273 P CB 0.939 32.500 31.700 -0.230 0.000 1.006 274 L N 1.679 122.875 121.223 -0.044 0.000 2.422 274 L HA 0.490 4.831 4.340 0.000 0.000 0.264 274 L C -0.494 176.310 176.870 -0.110 0.000 0.984 274 L CA -0.674 54.112 54.840 -0.089 0.000 0.819 274 L CB 2.166 44.231 42.059 0.011 0.000 1.330 274 L HN 0.307 nan 8.230 nan 0.000 0.410 275 N N 1.719 120.318 118.700 -0.168 0.000 2.240 275 N HA 0.520 5.260 4.740 0.000 0.000 0.302 275 N C -1.444 173.994 175.510 -0.120 0.000 1.106 275 N CA -0.667 52.307 53.050 -0.126 0.000 0.778 275 N CB 2.695 41.098 38.487 -0.140 0.000 1.431 275 N HN 0.639 nan 8.380 nan 0.000 0.479 276 E N -0.179 119.974 120.200 -0.079 0.000 2.343 276 E HA 0.615 4.965 4.350 0.000 0.000 0.270 276 E C -3.029 173.524 176.600 -0.078 0.000 0.895 276 E CA -1.858 54.499 56.400 -0.072 0.000 0.767 276 E CB 2.884 32.549 29.700 -0.059 0.000 1.248 276 E HN 0.160 nan 8.360 nan 0.000 0.440 277 P HA 0.162 nan 4.420 nan 0.000 0.284 277 P C -0.625 176.504 177.300 -0.285 0.000 1.258 277 P CA -0.643 62.381 63.100 -0.127 0.000 0.824 277 P CB 1.438 33.104 31.700 -0.057 0.000 1.038 278 V N 3.467 123.266 119.914 -0.192 0.000 2.347 278 V HA 0.231 4.351 4.120 0.000 0.000 0.280 278 V C 0.360 176.367 176.094 -0.144 0.000 1.021 278 V CA -0.465 61.718 62.300 -0.195 0.000 0.847 278 V CB -0.012 31.771 31.823 -0.067 0.000 0.990 278 V HN 0.564 nan 8.190 nan 0.000 0.444 279 H N 2.630 121.716 119.070 0.027 0.000 2.551 279 H HA 0.775 5.331 4.556 0.000 0.000 0.358 279 H C 0.729 176.068 175.328 0.018 0.000 1.151 279 H CA 0.574 56.637 56.048 0.025 0.000 1.374 279 H CB 1.496 31.272 29.762 0.023 0.000 1.473 279 H HN 1.022 nan 8.280 nan 0.000 0.574 280 G N -0.223 108.667 108.800 0.149 0.000 2.346 280 G HA2 0.241 4.201 3.960 0.000 0.000 0.294 280 G HA3 0.241 4.201 3.960 0.000 0.000 0.294 280 G C 0.064 174.992 174.900 0.048 0.000 1.294 280 G CA 0.077 45.223 45.100 0.077 0.000 0.962 280 G HN 1.244 nan 8.290 nan 0.000 0.508 281 T N -2.274 112.296 114.554 0.027 0.000 13.670 281 T HA -0.309 4.041 4.350 0.000 0.000 0.415 281 T C 1.222 175.932 174.700 0.017 0.000 1.443 281 T CA 2.268 64.376 62.100 0.012 0.000 2.307 281 T CB -1.120 67.745 68.868 -0.006 0.000 2.689 281 T HN 1.269 nan 8.240 nan 0.000 0.291 282 K N 0.868 121.275 120.400 0.011 0.000 2.386 282 K HA 0.301 4.621 4.320 0.000 0.000 0.237 282 K C 1.127 177.744 176.600 0.029 0.000 1.122 282 K CA 0.036 56.334 56.287 0.018 0.000 0.838 282 K CB -0.320 32.188 32.500 0.012 0.000 1.364 282 K HN 0.576 nan 8.250 nan 0.000 0.440 283 R N 2.466 122.981 120.500 0.026 0.000 2.547 283 R HA -0.099 4.241 4.340 0.000 0.000 0.269 283 R C 0.623 176.964 176.300 0.069 0.000 0.968 283 R CA 0.365 56.493 56.100 0.047 0.000 1.101 283 R CB -0.123 30.203 30.300 0.044 0.000 0.898 283 R HN 0.229 nan 8.270 nan 0.000 0.416 284 R N 1.160 121.710 120.500 0.084 0.000 2.308 284 R HA 0.023 4.364 4.340 0.000 0.000 0.305 284 R C -0.046 176.331 176.300 0.128 0.000 1.053 284 R CA -0.010 56.151 56.100 0.101 0.000 0.957 284 R CB 0.830 31.186 30.300 0.093 0.000 1.022 284 R HN 0.609 nan 8.270 nan 0.000 0.461 285 S N 2.119 117.909 115.700 0.149 0.000 2.626 285 S HA -0.118 4.352 4.470 0.000 0.000 0.303 285 S C 1.167 175.856 174.600 0.150 0.000 1.256 285 S CA 0.200 58.494 58.200 0.156 0.000 1.069 285 S CB 0.860 64.148 63.200 0.147 0.000 0.807 285 S HN 0.819 nan 8.310 nan 0.000 0.500 286 Q N 3.812 123.699 119.800 0.145 0.000 2.226 286 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 286 Q C 1.393 177.474 176.000 0.135 0.000 0.975 286 Q CA 1.267 57.137 55.803 0.113 0.000 0.866 286 Q CB -0.026 28.741 28.738 0.048 0.000 0.915 286 Q HN 0.858 nan 8.270 nan 0.000 0.440 287 I N 0.584 121.221 120.570 0.112 0.000 2.353 287 I HA -0.192 3.978 4.170 0.000 0.000 0.248 287 I C 2.266 178.482 176.117 0.166 0.000 1.119 287 I CA 1.130 62.487 61.300 0.094 0.000 1.417 287 I CB -1.114 36.901 38.000 0.025 0.000 1.078 287 I HN 0.313 nan 8.210 nan 0.000 0.421 288 Q N 0.815 120.717 119.800 0.170 0.000 2.123 288 Q HA -0.105 4.236 4.340 0.000 0.000 0.199 288 Q C 2.191 178.310 176.000 0.199 0.000 0.966 288 Q CA 1.816 57.732 55.803 0.190 0.000 0.845 288 Q CB -0.334 28.522 28.738 0.196 0.000 0.907 288 Q HN 0.352 nan 8.270 nan 0.000 0.439 289 T N 0.358 115.036 114.554 0.207 0.000 2.720 289 T HA -0.145 4.205 4.350 0.000 0.000 0.268 289 T C 1.253 176.134 174.700 0.302 0.000 1.037 289 T CA 1.384 63.631 62.100 0.245 0.000 1.144 289 T CB -0.489 68.496 68.868 0.195 0.000 0.864 289 T HN 0.395 nan 8.240 nan 0.000 0.444 290 F N 1.703 121.734 119.950 0.134 0.000 2.051 290 F HA -0.060 4.467 4.527 0.000 0.000 0.296 290 F C 1.992 177.880 175.800 0.146 0.000 1.122 290 F CA 1.284 59.359 58.000 0.124 0.000 1.201 290 F CB -0.588 38.441 39.000 0.048 0.000 0.978 290 F HN 0.037 nan 8.300 nan 0.000 0.472 291 L N 0.142 121.626 121.223 0.435 0.000 2.051 291 L HA -0.293 4.048 4.340 0.000 0.000 0.214 291 L C 2.231 179.177 176.870 0.128 0.000 1.076 291 L CA 1.614 56.628 54.840 0.290 0.000 0.758 291 L CB -0.973 41.226 42.059 0.234 0.000 0.890 291 L HN 0.209 nan 8.230 nan 0.000 0.433 292 D N -0.774 119.685 120.400 0.098 0.000 2.078 292 D HA -0.180 4.460 4.640 0.000 0.000 0.193 292 D C 2.102 178.343 176.300 -0.097 0.000 0.990 292 D CA 1.597 55.588 54.000 -0.015 0.000 0.827 292 D CB -0.349 40.419 40.800 -0.053 0.000 0.975 292 D HN 0.419 nan 8.370 nan 0.000 0.451 293 H N -1.010 118.039 119.070 -0.034 0.000 2.457 293 H HA -0.039 4.517 4.556 0.000 0.000 0.294 293 H C 1.962 177.225 175.328 -0.108 0.000 1.064 293 H CA 1.135 57.144 56.048 -0.065 0.000 1.330 293 H CB 0.050 29.779 29.762 -0.055 0.000 1.395 293 H HN 0.303 nan 8.280 nan 0.000 0.541 294 H N -0.433 118.500 119.070 -0.227 0.000 2.482 294 H HA 0.034 4.590 4.556 0.000 0.000 0.286 294 H C 1.113 176.411 175.328 -0.050 0.000 1.017 294 H CA 0.944 56.807 56.048 -0.309 0.000 1.322 294 H CB 0.317 29.551 29.762 -0.880 0.000 1.426 294 H HN 0.534 nan 8.280 nan 0.000 0.546 295 G N -0.192 108.589 108.800 -0.032 0.000 2.142 295 G HA2 -0.068 3.892 3.960 0.000 0.000 0.225 295 G HA3 -0.068 3.892 3.960 0.000 0.000 0.225 295 G C 0.483 175.422 174.900 0.066 0.000 1.015 295 G CA 0.429 45.507 45.100 -0.036 0.000 0.716 295 G HN 0.978 nan 8.290 nan 0.000 0.508 296 G N -1.693 107.216 108.800 0.183 0.000 2.362 296 G HA2 0.522 4.482 3.960 0.000 0.000 0.288 296 G HA3 0.522 4.482 3.960 0.000 0.000 0.288 296 G C -3.092 172.007 174.900 0.331 0.000 1.305 296 G CA 0.032 45.262 45.100 0.217 0.000 0.910 296 G HN 0.476 nan 8.290 nan 0.000 0.518 297 P HA 0.530 nan 4.420 nan 0.000 0.271 297 P C 0.541 177.996 177.300 0.258 0.000 1.233 297 P CA 1.099 64.307 63.100 0.179 0.000 0.789 297 P CB 1.153 32.923 31.700 0.116 0.000 0.951 298 G N -1.257 107.594 108.800 0.084 0.000 2.316 298 G HA2 0.265 4.225 3.960 0.000 0.000 0.296 298 G HA3 0.265 4.225 3.960 0.000 0.000 0.296 298 G C -1.585 173.229 174.900 -0.144 0.000 1.399 298 G CA -0.666 44.482 45.100 0.081 0.000 0.833 298 G HN 0.329 nan 8.290 nan 0.000 0.565 299 V N 1.612 121.529 119.914 0.005 0.000 2.479 299 V HA 0.143 4.263 4.120 0.000 0.000 0.281 299 V C 1.600 177.501 176.094 -0.322 0.000 1.031 299 V CA 0.785 63.008 62.300 -0.127 0.000 1.038 299 V CB 1.238 33.049 31.823 -0.021 0.000 0.981 299 V HN 0.876 nan 8.190 nan 0.000 0.478 300 Q N 4.446 123.857 119.800 -0.649 0.000 2.061 300 Q HA 0.017 4.357 4.340 0.000 0.000 0.195 300 Q C 0.555 176.190 176.000 -0.609 0.000 0.967 300 Q CA 0.911 56.241 55.803 -0.787 0.000 0.829 300 Q CB 0.356 28.589 28.738 -0.842 0.000 0.900 300 Q HN 0.948 nan 8.270 nan 0.000 0.450 301 H N -2.190 116.504 119.070 -0.626 0.000 3.037 301 H HA 0.452 5.008 4.556 0.000 0.000 0.355 301 H C -1.556 173.619 175.328 -0.255 0.000 1.263 301 H CA -1.018 54.662 56.048 -0.612 0.000 1.129 301 H CB 0.964 30.088 29.762 -1.064 0.000 1.861 301 H HN 0.063 nan 8.280 nan 0.000 0.546 302 M N 2.123 121.720 119.600 -0.004 0.000 2.253 302 M HA 0.529 5.009 4.480 0.000 0.000 0.314 302 M C -0.505 175.838 176.300 0.071 0.000 1.019 302 M CA -0.813 54.484 55.300 -0.004 0.000 0.932 302 M CB 2.299 34.978 32.600 0.130 0.000 1.606 302 M HN 0.733 nan 8.290 nan 0.000 0.430 303 A N 4.008 126.744 122.820 -0.141 0.000 2.274 303 A HA 0.740 5.060 4.320 0.000 0.000 0.309 303 A C -1.035 176.508 177.584 -0.069 0.000 1.226 303 A CA -0.536 51.402 52.037 -0.166 0.000 0.853 303 A CB 0.349 18.948 19.000 -0.669 0.000 1.146 303 A HN 0.643 nan 8.150 nan 0.000 0.518 304 L N 2.021 123.240 121.223 -0.006 0.000 2.322 304 L HA 0.694 5.034 4.340 0.000 0.000 0.281 304 L C 0.580 177.438 176.870 -0.020 0.000 1.014 304 L CA -0.428 54.395 54.840 -0.029 0.000 0.815 304 L CB 1.084 43.152 42.059 0.016 0.000 1.247 304 L HN 0.783 nan 8.230 nan 0.000 0.421 305 A N 2.039 124.840 122.820 -0.031 0.000 2.312 305 A HA 0.828 5.148 4.320 0.000 0.000 0.328 305 A C -0.171 177.410 177.584 -0.005 0.000 1.158 305 A CA -0.376 51.656 52.037 -0.008 0.000 0.821 305 A CB 1.351 20.355 19.000 0.007 0.000 1.170 305 A HN 0.636 nan 8.150 nan 0.000 0.490 306 S N -0.110 115.593 115.700 0.004 0.000 2.548 306 S HA 0.427 4.897 4.470 0.000 0.000 0.286 306 S C -0.269 174.336 174.600 0.008 0.000 1.098 306 S CA -0.630 57.576 58.200 0.010 0.000 0.930 306 S CB 1.381 64.591 63.200 0.018 0.000 1.070 306 S HN 0.594 nan 8.310 nan 0.000 0.480 307 D N 1.337 121.744 120.400 0.012 0.000 2.277 307 D HA 0.089 4.729 4.640 0.000 0.000 0.208 307 D C -0.245 176.059 176.300 0.006 0.000 0.962 307 D CA 0.893 54.899 54.000 0.010 0.000 0.865 307 D CB 0.173 40.982 40.800 0.015 0.000 0.939 307 D HN 0.582 nan 8.370 nan 0.000 0.510 308 D N 0.308 120.712 120.400 0.006 0.000 2.552 308 D HA 0.028 4.668 4.640 0.000 0.000 0.285 308 D C 0.910 177.207 176.300 -0.006 0.000 1.206 308 D CA -0.356 53.644 54.000 -0.001 0.000 0.826 308 D CB 0.654 41.454 40.800 -0.001 0.000 1.179 308 D HN -0.291 nan 8.370 nan 0.000 0.508 309 V N 2.744 122.652 119.914 -0.010 0.000 2.568 309 V HA -0.182 3.938 4.120 0.000 0.000 0.253 309 V C 2.100 178.171 176.094 -0.039 0.000 1.072 309 V CA 1.626 63.916 62.300 -0.017 0.000 1.084 309 V CB -0.214 31.597 31.823 -0.021 0.000 0.676 309 V HN 0.550 nan 8.190 nan 0.000 0.469 310 L N -0.650 120.548 121.223 -0.042 0.000 2.109 310 L HA -0.089 4.251 4.340 0.000 0.000 0.207 310 L C 2.782 179.611 176.870 -0.068 0.000 1.086 310 L CA 1.520 56.323 54.840 -0.061 0.000 0.760 310 L CB -0.759 41.270 42.059 -0.050 0.000 0.910 310 L HN 0.229 nan 8.230 nan 0.000 0.437 311 R N 0.115 120.586 120.500 -0.048 0.000 2.075 311 R HA -0.124 4.216 4.340 0.000 0.000 0.232 311 R C 2.111 178.377 176.300 -0.056 0.000 1.126 311 R CA 1.942 58.012 56.100 -0.050 0.000 0.963 311 R CB -0.436 29.847 30.300 -0.028 0.000 0.858 311 R HN 0.266 nan 8.270 nan 0.000 0.435 312 T N 1.860 116.399 114.554 -0.026 0.000 2.737 312 T HA -0.070 4.280 4.350 0.000 0.000 0.265 312 T C 1.935 176.615 174.700 -0.033 0.000 1.038 312 T CA 1.219 63.325 62.100 0.010 0.000 1.144 312 T CB -0.152 68.746 68.868 0.051 0.000 0.866 312 T HN 0.179 nan 8.240 nan 0.000 0.434 313 L N 0.332 121.505 121.223 -0.083 0.000 2.131 313 L HA -0.090 4.251 4.340 0.000 0.000 0.210 313 L C 2.905 179.651 176.870 -0.207 0.000 1.092 313 L CA 1.279 56.010 54.840 -0.183 0.000 0.759 313 L CB -0.446 41.455 42.059 -0.264 0.000 0.903 313 L HN 0.177 nan 8.230 nan 0.000 0.435 314 R N -0.341 120.057 120.500 -0.170 0.000 2.073 314 R HA -0.146 4.194 4.340 0.000 0.000 0.234 314 R C 2.278 178.453 176.300 -0.209 0.000 1.134 314 R CA 1.160 57.157 56.100 -0.171 0.000 0.952 314 R CB -0.164 30.052 30.300 -0.139 0.000 0.850 314 R HN 0.319 nan 8.270 nan 0.000 0.433 315 E N 0.519 120.555 120.200 -0.273 0.000 2.051 315 E HA -0.200 4.151 4.350 0.000 0.000 0.192 315 E C 2.015 178.342 176.600 -0.455 0.000 0.991 315 E CA 1.411 57.509 56.400 -0.504 0.000 0.799 315 E CB -0.174 28.990 29.700 -0.892 0.000 0.748 315 E HN 0.379 nan 8.360 nan 0.000 0.449 316 M N 0.477 119.952 119.600 -0.209 0.000 2.086 316 M HA -0.180 4.300 4.480 0.000 0.000 0.261 316 M C 2.220 178.556 176.300 0.061 0.000 1.067 316 M CA 1.492 56.815 55.300 0.037 0.000 1.116 316 M CB -0.252 32.520 32.600 0.286 0.000 1.348 316 M HN 0.037 nan 8.290 nan 0.000 0.407 317 Q N -0.337 119.447 119.800 -0.027 0.000 2.369 317 Q HA -0.007 4.333 4.340 0.000 0.000 0.206 317 Q C 1.932 177.916 176.000 -0.026 0.000 0.963 317 Q CA 1.002 56.804 55.803 -0.001 0.000 0.894 317 Q CB -0.120 28.531 28.738 -0.144 0.000 0.965 317 Q HN 0.541 nan 8.270 nan 0.000 0.475 318 A N 0.872 123.634 122.820 -0.096 0.000 2.167 318 A HA -0.057 4.263 4.320 0.000 0.000 0.214 318 A C 1.699 179.243 177.584 -0.066 0.000 1.151 318 A CA 0.559 52.541 52.037 -0.093 0.000 0.735 318 A CB 0.063 18.976 19.000 -0.145 0.000 0.802 318 A HN 0.164 nan 8.150 nan 0.000 0.467 319 R N -0.838 119.612 120.500 -0.083 0.000 2.397 319 R HA 0.158 4.498 4.340 0.000 0.000 0.241 319 R C 1.742 178.098 176.300 0.093 0.000 0.914 319 R CA 0.583 56.654 56.100 -0.047 0.000 1.071 319 R CB 0.140 30.168 30.300 -0.452 0.000 1.116 319 R HN 0.398 nan 8.270 nan 0.000 0.524 320 S N 1.780 117.532 115.700 0.087 0.000 2.365 320 S HA -0.239 4.231 4.470 0.000 0.000 0.225 320 S C 2.161 176.816 174.600 0.091 0.000 1.039 320 S CA 1.678 59.945 58.200 0.111 0.000 1.033 320 S CB -0.214 63.078 63.200 0.152 0.000 0.887 320 S HN 0.494 nan 8.310 nan 0.000 0.447 321 A N 0.713 123.580 122.820 0.078 0.000 2.024 321 A HA 0.013 4.333 4.320 0.000 0.000 0.220 321 A C 1.527 179.146 177.584 0.058 0.000 1.164 321 A CA 1.222 53.295 52.037 0.059 0.000 0.643 321 A CB -0.284 18.742 19.000 0.044 0.000 0.806 321 A HN 0.403 nan 8.150 nan 0.000 0.451 322 M N -1.150 118.509 119.600 0.099 0.000 2.869 322 M HA 0.281 4.761 4.480 0.000 0.000 0.338 322 M C 1.073 177.388 176.300 0.025 0.000 1.227 322 M CA 0.577 55.917 55.300 0.067 0.000 0.946 322 M CB -0.208 32.446 32.600 0.090 0.000 1.299 322 M HN 0.684 nan 8.290 nan 0.000 0.518 323 G N -0.561 108.256 108.800 0.028 0.000 2.201 323 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 323 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 323 G C 0.486 175.365 174.900 -0.034 0.000 0.994 323 G CA -0.205 44.865 45.100 -0.050 0.000 0.644 323 G HN 0.644 nan 8.290 nan 0.000 0.508 324 G N -0.490 108.380 108.800 0.117 0.000 2.489 324 G HA2 0.567 4.527 3.960 0.000 0.000 0.271 324 G HA3 0.567 4.527 3.960 0.000 0.000 0.271 324 G C -0.047 174.675 174.900 -0.296 0.000 1.427 324 G CA -0.775 44.262 45.100 -0.105 0.000 1.057 324 G HN 0.315 nan 8.290 nan 0.000 0.532 325 F N -0.120 119.807 119.950 -0.039 0.000 2.375 325 F HA 0.356 4.883 4.527 0.000 0.000 0.333 325 F C 0.917 176.617 175.800 -0.167 0.000 1.104 325 F CA -0.370 57.523 58.000 -0.179 0.000 1.149 325 F CB 1.378 40.159 39.000 -0.365 0.000 1.190 325 F HN 0.287 nan 8.300 nan 0.000 0.533 326 E N 1.583 121.797 120.200 0.023 0.000 2.250 326 E HA 0.465 4.815 4.350 0.000 0.000 0.269 326 E C -1.281 175.210 176.600 -0.182 0.000 1.018 326 E CA -0.643 55.785 56.400 0.046 0.000 0.873 326 E CB 1.596 31.347 29.700 0.085 0.000 1.134 326 E HN 0.345 nan 8.360 nan 0.000 0.403 327 F N 0.487 120.482 119.950 0.075 0.000 2.594 327 F HA 0.365 4.892 4.527 0.000 0.000 0.335 327 F C 0.468 176.296 175.800 0.047 0.000 1.058 327 F CA -1.134 56.899 58.000 0.054 0.000 0.981 327 F CB 1.121 40.143 39.000 0.037 0.000 1.289 327 F HN 0.204 nan 8.300 nan 0.000 0.490 328 M N 2.288 122.033 119.600 0.241 0.000 2.269 328 M HA 0.298 4.778 4.480 0.000 0.000 0.350 328 M C 0.039 176.421 176.300 0.137 0.000 1.429 328 M CA -0.293 55.093 55.300 0.144 0.000 1.063 328 M CB 0.390 33.063 32.600 0.122 0.000 1.841 328 M HN 0.746 nan 8.290 nan 0.000 0.455 329 A N 7.226 130.113 122.820 0.110 0.000 2.555 329 A HA 0.260 4.580 4.320 0.000 0.000 0.233 329 A C -2.396 175.222 177.584 0.056 0.000 1.060 329 A CA -0.861 51.222 52.037 0.078 0.000 0.759 329 A CB -0.893 18.142 19.000 0.059 0.000 0.995 329 A HN 0.597 nan 8.150 nan 0.000 0.506 330 P HA 0.244 nan 4.420 nan 0.000 0.269 330 P C -2.331 175.014 177.300 0.074 0.000 1.209 330 P CA -0.533 62.604 63.100 0.061 0.000 0.776 330 P CB -0.098 31.627 31.700 0.042 0.000 0.876 331 P HA 0.091 nan 4.420 nan 0.000 0.272 331 P C -0.135 177.287 177.300 0.203 0.000 1.230 331 P CA -0.190 62.924 63.100 0.024 0.000 0.788 331 P CB 0.135 31.630 31.700 -0.342 0.000 0.949 332 T N -2.246 112.396 114.554 0.147 0.000 2.813 332 T HA 0.066 4.416 4.350 0.000 0.000 0.297 332 T C 1.467 176.329 174.700 0.269 0.000 1.036 332 T CA 0.115 62.314 62.100 0.164 0.000 1.044 332 T CB 0.059 68.987 68.868 0.101 0.000 0.993 332 T HN 0.407 nan 8.240 nan 0.000 0.535 333 S N 0.559 116.390 115.700 0.217 0.000 2.420 333 S HA -0.256 4.214 4.470 0.000 0.000 0.237 333 S C 1.629 176.355 174.600 0.209 0.000 1.023 333 S CA 1.505 59.850 58.200 0.243 0.000 0.991 333 S CB -0.926 62.349 63.200 0.125 0.000 0.792 333 S HN 0.924 nan 8.310 nan 0.000 0.488 334 D N 0.185 120.669 120.400 0.141 0.000 2.178 334 D HA -0.253 4.387 4.640 0.000 0.000 0.201 334 D C 1.870 178.201 176.300 0.051 0.000 0.980 334 D CA 1.251 55.300 54.000 0.081 0.000 0.842 334 D CB -0.666 40.170 40.800 0.061 0.000 0.948 334 D HN 0.611 nan 8.370 nan 0.000 0.472 335 Y N 0.858 121.128 120.300 -0.050 0.000 2.181 335 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 335 Y C 1.797 177.501 175.900 -0.326 0.000 1.146 335 Y CA 1.464 59.437 58.100 -0.210 0.000 1.164 335 Y CB -0.535 37.738 38.460 -0.312 0.000 0.982 335 Y HN -0.151 nan 8.280 nan 0.000 0.515 336 Y N 0.116 120.413 120.300 -0.006 0.000 2.439 336 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 336 Y C 2.282 178.112 175.900 -0.115 0.000 1.130 336 Y CA 1.339 59.386 58.100 -0.088 0.000 1.254 336 Y CB -0.556 37.928 38.460 0.040 0.000 1.000 336 Y HN 0.293 nan 8.280 nan 0.000 0.554 337 D N -0.272 120.132 120.400 0.005 0.000 2.144 337 D HA -0.131 4.509 4.640 0.000 0.000 0.199 337 D C 2.405 178.646 176.300 -0.098 0.000 0.984 337 D CA 1.600 55.589 54.000 -0.019 0.000 0.834 337 D CB -0.561 40.237 40.800 -0.004 0.000 0.955 337 D HN 0.268 nan 8.370 nan 0.000 0.465 338 G N 0.444 109.123 108.800 -0.203 0.000 2.402 338 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 338 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 338 G C 1.805 176.531 174.900 -0.290 0.000 1.162 338 G CA 1.443 46.386 45.100 -0.261 0.000 0.777 338 G HN 0.429 nan 8.290 nan 0.000 0.539 339 V N -0.190 119.480 119.914 -0.407 0.000 2.759 339 V HA 0.040 4.160 4.120 0.000 0.000 0.256 339 V C 2.408 178.433 176.094 -0.116 0.000 1.080 339 V CA 2.159 64.296 62.300 -0.273 0.000 1.101 339 V CB -0.465 31.197 31.823 -0.268 0.000 0.698 339 V HN 0.372 nan 8.190 nan 0.000 0.477 340 R N 0.211 120.662 120.500 -0.082 0.000 2.061 340 R HA -0.092 4.248 4.340 0.000 0.000 0.230 340 R C 2.687 178.961 176.300 -0.044 0.000 1.140 340 R CA 1.953 58.032 56.100 -0.036 0.000 0.940 340 R CB -0.311 29.979 30.300 -0.017 0.000 0.839 340 R HN 0.484 nan 8.270 nan 0.000 0.429 341 R N -0.112 120.353 120.500 -0.057 0.000 2.103 341 R HA -0.162 4.178 4.340 0.000 0.000 0.242 341 R C 2.303 178.576 176.300 -0.045 0.000 1.142 341 R CA 2.014 58.086 56.100 -0.047 0.000 0.960 341 R CB -0.200 30.068 30.300 -0.054 0.000 0.858 341 R HN 0.274 nan 8.270 nan 0.000 0.439 342 R N -0.827 119.635 120.500 -0.064 0.000 2.223 342 R HA 0.159 4.499 4.340 0.000 0.000 0.198 342 R C 1.185 177.465 176.300 -0.034 0.000 0.984 342 R CA 0.873 56.943 56.100 -0.049 0.000 1.018 342 R CB 0.588 30.849 30.300 -0.066 0.000 0.945 342 R HN 0.117 nan 8.270 nan 0.000 0.479 343 A N -0.166 122.632 122.820 -0.036 0.000 2.674 343 A HA 0.294 4.614 4.320 0.000 0.000 0.274 343 A C 1.471 179.048 177.584 -0.012 0.000 1.065 343 A CA 0.005 52.031 52.037 -0.019 0.000 0.978 343 A CB 0.293 19.283 19.000 -0.016 0.000 1.242 343 A HN 0.264 nan 8.150 nan 0.000 0.583 344 G N 1.207 109.997 108.800 -0.016 0.000 2.527 344 G HA2 -0.194 3.767 3.960 0.000 0.000 0.219 344 G HA3 -0.194 3.767 3.960 0.000 0.000 0.219 344 G C 0.974 175.871 174.900 -0.005 0.000 1.117 344 G CA 1.374 46.468 45.100 -0.009 0.000 0.759 344 G HN 0.657 nan 8.290 nan 0.000 0.556 345 D N 0.396 120.793 120.400 -0.005 0.000 2.333 345 D HA -0.069 4.571 4.640 0.000 0.000 0.208 345 D C 2.282 178.581 176.300 -0.002 0.000 0.984 345 D CA 1.111 55.108 54.000 -0.003 0.000 0.873 345 D CB -0.317 40.481 40.800 -0.003 0.000 0.935 345 D HN 0.448 nan 8.370 nan 0.000 0.521 346 V N -2.260 117.653 119.914 -0.001 0.000 3.570 346 V HA 0.344 4.464 4.120 0.000 0.000 0.257 346 V C 0.775 176.870 176.094 0.001 0.000 1.272 346 V CA -0.279 62.021 62.300 0.000 0.000 1.079 346 V CB -0.081 31.743 31.823 0.001 0.000 0.829 346 V HN -0.057 nan 8.190 nan 0.000 0.454 347 L N 2.274 123.498 121.223 0.003 0.000 2.334 347 L HA 0.642 4.982 4.340 0.000 0.000 0.276 347 L C 0.569 177.441 176.870 0.004 0.000 1.014 347 L CA -0.234 54.609 54.840 0.006 0.000 0.815 347 L CB 2.098 44.165 42.059 0.014 0.000 1.268 347 L HN 0.341 nan 8.230 nan 0.000 0.428 348 T N -2.792 111.763 114.554 0.002 0.000 2.816 348 T HA 0.186 4.536 4.350 0.000 0.000 0.282 348 T C 0.896 175.596 174.700 0.001 0.000 0.993 348 T CA -0.684 61.416 62.100 -0.000 0.000 0.994 348 T CB 1.298 70.163 68.868 -0.004 0.000 1.025 348 T HN 0.524 nan 8.240 nan 0.000 0.529 349 E N 0.552 120.751 120.200 -0.002 0.000 2.077 349 E HA -0.097 4.253 4.350 0.000 0.000 0.193 349 E C 2.430 179.023 176.600 -0.011 0.000 0.989 349 E CA 1.475 57.874 56.400 -0.003 0.000 0.800 349 E CB -0.825 28.872 29.700 -0.005 0.000 0.746 349 E HN 0.820 nan 8.360 nan 0.000 0.452 350 A N 1.086 123.897 122.820 -0.014 0.000 1.930 350 A HA -0.214 4.106 4.320 0.000 0.000 0.217 350 A C 2.115 179.684 177.584 -0.025 0.000 1.175 350 A CA 1.442 53.466 52.037 -0.023 0.000 0.627 350 A CB -0.429 18.558 19.000 -0.020 0.000 0.815 350 A HN 0.199 nan 8.150 nan 0.000 0.443 351 Q N -0.624 119.168 119.800 -0.015 0.000 2.123 351 Q HA 0.014 4.354 4.340 0.000 0.000 0.199 351 Q C 1.929 177.928 176.000 -0.003 0.000 0.966 351 Q CA 1.239 57.036 55.803 -0.011 0.000 0.845 351 Q CB -0.217 28.519 28.738 -0.003 0.000 0.907 351 Q HN 0.735 nan 8.270 nan 0.000 0.439 352 I N 0.515 121.090 120.570 0.010 0.000 2.315 352 I HA -0.240 3.930 4.170 0.000 0.000 0.248 352 I C 2.264 178.361 176.117 -0.032 0.000 1.117 352 I CA 0.862 62.187 61.300 0.042 0.000 1.404 352 I CB -0.093 37.949 38.000 0.070 0.000 1.071 352 I HN 0.068 nan 8.210 nan 0.000 0.419 353 K N 1.392 121.751 120.400 -0.068 0.000 2.148 353 K HA -0.235 4.085 4.320 0.000 0.000 0.204 353 K C 1.902 178.411 176.600 -0.152 0.000 1.050 353 K CA 1.522 57.730 56.287 -0.133 0.000 0.942 353 K CB -0.122 32.325 32.500 -0.087 0.000 0.724 353 K HN 0.135 nan 8.250 nan 0.000 0.446 354 E N -0.118 120.022 120.200 -0.099 0.000 2.051 354 E HA -0.140 4.210 4.350 0.000 0.000 0.192 354 E C 1.789 178.324 176.600 -0.109 0.000 0.991 354 E CA 1.717 58.060 56.400 -0.094 0.000 0.799 354 E CB -0.653 29.009 29.700 -0.063 0.000 0.748 354 E HN 0.365 nan 8.360 nan 0.000 0.449 355 C N 0.630 119.884 119.300 -0.077 0.000 2.413 355 C HA -0.128 4.332 4.460 0.000 0.000 0.276 355 C C 2.723 177.631 174.990 -0.137 0.000 1.248 355 C CA 1.294 60.297 59.018 -0.024 0.000 1.742 355 C CB -1.010 26.808 27.740 0.129 0.000 2.017 355 C HN 0.612 nan 8.230 nan 0.000 0.481 356 Q N 0.686 120.210 119.800 -0.460 0.000 2.124 356 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 356 Q C 2.191 177.952 176.000 -0.398 0.000 0.977 356 Q CA 1.713 56.954 55.803 -0.937 0.000 0.850 356 Q CB -0.252 27.765 28.738 -1.201 0.000 0.901 356 Q HN 0.769 nan 8.270 nan 0.000 0.429 357 E N -0.002 120.043 120.200 -0.259 0.000 2.106 357 E HA -0.163 4.187 4.350 0.000 0.000 0.192 357 E C 1.864 178.381 176.600 -0.138 0.000 0.984 357 E CA 0.895 57.195 56.400 -0.166 0.000 0.806 357 E CB 0.012 29.633 29.700 -0.133 0.000 0.750 357 E HN 0.447 nan 8.360 nan 0.000 0.458 358 L N -0.920 120.216 121.223 -0.144 0.000 2.418 358 L HA 0.167 4.507 4.340 0.000 0.000 0.218 358 L C 1.543 178.331 176.870 -0.136 0.000 1.125 358 L CA 0.533 55.277 54.840 -0.161 0.000 0.835 358 L CB 0.194 42.145 42.059 -0.179 0.000 0.953 358 L HN 0.430 nan 8.230 nan 0.000 0.454 359 G N 0.672 109.433 108.800 -0.064 0.000 2.141 359 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 359 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 359 G C 0.272 175.209 174.900 0.063 0.000 0.982 359 G CA 0.161 45.276 45.100 0.026 0.000 0.662 359 G HN 0.232 nan 8.290 nan 0.000 0.527 360 V N 0.385 120.337 119.914 0.063 0.000 2.686 360 V HA 0.747 4.867 4.120 0.000 0.000 0.295 360 V C 0.766 176.963 176.094 0.172 0.000 1.055 360 V CA -0.747 61.587 62.300 0.057 0.000 1.050 360 V CB 1.031 32.858 31.823 0.007 0.000 0.984 360 V HN 0.448 nan 8.190 nan 0.000 0.482 361 L N 5.591 126.855 121.223 0.068 0.000 2.379 361 L HA 0.707 5.047 4.340 0.000 0.000 0.269 361 L C -0.347 176.612 176.870 0.149 0.000 1.084 361 L CA -0.778 54.134 54.840 0.121 0.000 0.802 361 L CB 1.487 43.549 42.059 0.005 0.000 1.175 361 L HN 0.479 nan 8.230 nan 0.000 0.448 362 V N 0.510 120.548 119.914 0.208 0.000 2.604 362 V HA 0.572 4.692 4.120 0.000 0.000 0.305 362 V C -0.885 175.253 176.094 0.073 0.000 1.043 362 V CA -0.400 61.959 62.300 0.099 0.000 0.888 362 V CB 2.095 33.955 31.823 0.061 0.000 0.995 362 V HN 0.765 nan 8.190 nan 0.000 0.429 363 D N 2.073 122.506 120.400 0.054 0.000 2.583 363 D HA 0.718 5.358 4.640 0.000 0.000 0.248 363 D C -0.912 175.413 176.300 0.042 0.000 1.209 363 D CA -0.572 53.461 54.000 0.056 0.000 0.848 363 D CB 2.565 43.417 40.800 0.087 0.000 1.431 363 D HN 0.728 nan 8.370 nan 0.000 0.436 364 R N 0.053 120.582 120.500 0.049 0.000 2.752 364 R HA 0.713 5.053 4.340 0.000 0.000 0.271 364 R C -1.389 174.945 176.300 0.058 0.000 1.026 364 R CA -0.696 55.428 56.100 0.041 0.000 0.901 364 R CB 1.707 32.022 30.300 0.025 0.000 1.243 364 R HN 0.423 nan 8.270 nan 0.000 0.463 365 D N -0.728 119.701 120.400 0.048 0.000 3.225 365 D HA 0.241 4.881 4.640 0.000 0.000 0.294 365 D C -1.119 175.201 176.300 0.033 0.000 1.306 365 D CA -0.528 53.505 54.000 0.054 0.000 1.019 365 D CB 0.041 40.881 40.800 0.067 0.000 1.344 365 D HN 0.457 nan 8.370 nan 0.000 0.615 366 D N 0.021 120.437 120.400 0.027 0.000 2.264 366 D HA 0.227 4.867 4.640 0.000 0.000 0.250 366 D C 0.052 176.358 176.300 0.010 0.000 1.113 366 D CA 0.243 54.252 54.000 0.015 0.000 0.871 366 D CB 1.564 42.370 40.800 0.010 0.000 1.167 366 D HN 0.375 nan 8.370 nan 0.000 0.447 367 Q N -0.417 119.386 119.800 0.006 0.000 2.284 367 Q HA -0.188 4.152 4.340 0.000 0.000 0.205 367 Q C 0.194 176.193 176.000 -0.001 0.000 0.682 367 Q CA 1.604 57.407 55.803 0.000 0.000 1.401 367 Q CB -1.345 27.391 28.738 -0.003 0.000 1.643 367 Q HN 0.687 nan 8.270 nan 0.000 0.717 368 G N -1.525 107.278 108.800 0.005 0.000 2.682 368 G HA2 0.645 4.606 3.960 0.000 0.000 0.300 368 G HA3 0.645 4.606 3.960 0.000 0.000 0.300 368 G C -1.386 173.518 174.900 0.006 0.000 1.391 368 G CA -0.358 44.743 45.100 0.002 0.000 0.990 368 G HN 0.065 nan 8.290 nan 0.000 0.501 369 V N 2.005 121.920 119.914 0.001 0.000 2.495 369 V HA 0.591 4.712 4.120 0.000 0.000 0.298 369 V C -0.577 175.516 176.094 -0.001 0.000 1.031 369 V CA -0.784 61.519 62.300 0.004 0.000 0.871 369 V CB 1.520 33.346 31.823 0.004 0.000 0.988 369 V HN 0.731 nan 8.190 nan 0.000 0.432 370 L N 6.324 127.549 121.223 0.004 0.000 2.313 370 L HA 0.661 5.001 4.340 0.000 0.000 0.283 370 L C -0.958 175.916 176.870 0.006 0.000 1.013 370 L CA 0.011 54.848 54.840 -0.005 0.000 0.816 370 L CB 1.376 43.427 42.059 -0.013 0.000 1.236 370 L HN 0.547 nan 8.230 nan 0.000 0.419 371 L N 5.793 127.013 121.223 -0.004 0.000 2.296 371 L HA 0.612 4.952 4.340 0.000 0.000 0.286 371 L C -0.642 176.206 176.870 -0.036 0.000 1.023 371 L CA -0.471 54.367 54.840 -0.003 0.000 0.812 371 L CB 1.579 43.637 42.059 -0.002 0.000 1.223 371 L HN 0.728 nan 8.230 nan 0.000 0.421 372 Q N 3.897 123.659 119.800 -0.063 0.000 2.418 372 Q HA 0.792 5.132 4.340 0.000 0.000 0.282 372 Q C -1.375 174.471 176.000 -0.257 0.000 1.044 372 Q CA -0.841 54.860 55.803 -0.169 0.000 0.813 372 Q CB 3.304 31.921 28.738 -0.203 0.000 1.428 372 Q HN 0.613 nan 8.270 nan 0.000 0.402 373 I N 1.223 121.573 120.570 -0.366 0.000 2.827 373 I HA 0.571 4.741 4.170 0.000 0.000 0.298 373 I C -1.841 174.033 176.117 -0.405 0.000 1.235 373 I CA -1.145 59.974 61.300 -0.301 0.000 1.021 373 I CB 1.966 39.924 38.000 -0.069 0.000 1.259 373 I HN 0.693 nan 8.210 nan 0.000 0.427 374 F N 3.625 123.651 119.950 0.128 0.000 2.469 374 F HA 0.503 5.030 4.527 0.000 0.000 0.332 374 F C 0.720 176.538 175.800 0.030 0.000 1.103 374 F CA -0.533 57.502 58.000 0.058 0.000 0.979 374 F CB 2.090 41.022 39.000 -0.112 0.000 1.137 374 F HN 0.404 nan 8.300 nan 0.000 0.463 375 T N -0.394 114.210 114.554 0.082 0.000 2.847 375 T HA 0.488 4.838 4.350 0.000 0.000 0.279 375 T C 0.058 174.668 174.700 -0.149 0.000 0.984 375 T CA -0.990 60.941 62.100 -0.282 0.000 0.988 375 T CB 1.018 69.557 68.868 -0.549 0.000 1.040 375 T HN 0.475 nan 8.240 nan 0.000 0.528 376 K N 0.961 121.263 120.400 -0.162 0.000 2.117 376 K HA 0.360 4.680 4.320 0.000 0.000 0.240 376 K C -2.477 174.090 176.600 -0.054 0.000 1.031 376 K CA -1.869 54.348 56.287 -0.118 0.000 0.909 376 K CB -0.119 32.352 32.500 -0.048 0.000 1.097 376 K HN 0.406 nan 8.250 nan 0.000 0.492 377 P HA -0.128 nan 4.420 nan 0.000 0.264 377 P C 0.518 177.876 177.300 0.098 0.000 1.179 377 P CA 0.195 63.350 63.100 0.092 0.000 0.763 377 P CB 0.381 32.119 31.700 0.062 0.000 0.806 378 V N 0.769 120.760 119.914 0.128 0.000 3.541 378 V HA 0.327 4.447 4.120 0.000 0.000 0.267 378 V C 0.780 177.061 176.094 0.311 0.000 1.213 378 V CA 1.288 63.691 62.300 0.172 0.000 1.149 378 V CB -0.633 31.214 31.823 0.041 0.000 0.822 378 V HN 0.566 nan 8.190 nan 0.000 0.462 379 G N -0.684 108.263 108.800 0.244 0.000 3.176 379 G HA2 0.425 4.385 3.960 0.000 0.000 0.272 379 G HA3 0.425 4.385 3.960 0.000 0.000 0.272 379 G C -0.364 174.626 174.900 0.150 0.000 1.349 379 G CA 0.249 45.486 45.100 0.228 0.000 0.953 379 G HN 0.041 nan 8.290 nan 0.000 0.559 380 D N -0.128 120.348 120.400 0.127 0.000 2.144 380 D HA -0.019 4.621 4.640 0.000 0.000 0.200 380 D C 1.029 177.364 176.300 0.057 0.000 0.978 380 D CA 0.837 54.888 54.000 0.085 0.000 0.833 380 D CB 0.159 41.007 40.800 0.080 0.000 0.961 380 D HN 0.206 nan 8.370 nan 0.000 0.470 381 R N 1.178 121.718 120.500 0.067 0.000 2.459 381 R HA 0.237 4.577 4.340 0.000 0.000 0.281 381 R C -2.123 174.169 176.300 -0.012 0.000 1.050 381 R CA -1.398 54.715 56.100 0.021 0.000 1.055 381 R CB 0.516 30.849 30.300 0.054 0.000 1.045 381 R HN -0.040 nan 8.270 nan 0.000 0.495 382 P HA -0.013 nan 4.420 nan 0.000 0.230 382 P C -0.261 177.042 177.300 0.004 0.000 1.791 382 P CA 0.250 63.276 63.100 -0.123 0.000 1.020 382 P CB 0.385 31.896 31.700 -0.316 0.000 1.977 383 T N -0.422 114.203 114.554 0.119 0.000 3.349 383 T HA 0.147 4.497 4.350 0.000 0.000 0.169 383 T C 0.361 175.365 174.700 0.506 0.000 0.938 383 T CA -0.200 62.032 62.100 0.219 0.000 1.017 383 T CB -0.591 68.176 68.868 -0.168 0.000 1.476 383 T HN 0.087 nan 8.240 nan 0.000 0.327 384 L N 3.542 124.990 121.223 0.375 0.000 2.453 384 L HA 0.575 4.915 4.340 0.000 0.000 0.272 384 L C -0.837 176.218 176.870 0.308 0.000 1.182 384 L CA -0.539 54.477 54.840 0.295 0.000 0.858 384 L CB -0.359 41.853 42.059 0.255 0.000 1.120 384 L HN 0.596 nan 8.230 nan 0.000 0.474 385 F N 3.023 123.044 119.950 0.119 0.000 2.715 385 F HA 0.759 5.286 4.527 0.000 0.000 0.318 385 F C -1.542 174.293 175.800 0.059 0.000 1.141 385 F CA -1.410 56.606 58.000 0.026 0.000 0.950 385 F CB 0.914 39.903 39.000 -0.019 0.000 1.374 385 F HN 0.274 nan 8.300 nan 0.000 0.477 386 L N 0.840 122.199 121.223 0.227 0.000 2.313 386 L HA 0.628 4.968 4.340 0.000 0.000 0.268 386 L C -0.855 176.189 176.870 0.290 0.000 1.010 386 L CA -0.832 54.094 54.840 0.143 0.000 0.814 386 L CB 2.064 44.077 42.059 -0.078 0.000 1.304 386 L HN 0.804 nan 8.230 nan 0.000 0.441 387 E N 1.819 122.151 120.200 0.220 0.000 2.224 387 E HA 0.423 4.773 4.350 0.000 0.000 0.265 387 E C -1.548 175.077 176.600 0.040 0.000 0.878 387 E CA -0.692 55.787 56.400 0.132 0.000 0.759 387 E CB 1.747 31.569 29.700 0.203 0.000 1.164 387 E HN 0.305 nan 8.360 nan 0.000 0.414 388 I N 6.481 127.055 120.570 0.007 0.000 2.354 388 I HA 0.447 4.617 4.170 0.000 0.000 0.292 388 I C 0.363 176.459 176.117 -0.035 0.000 0.989 388 I CA -0.684 60.634 61.300 0.030 0.000 1.188 388 I CB 0.448 38.516 38.000 0.114 0.000 1.342 388 I HN 0.576 nan 8.210 nan 0.000 0.457 389 I N 2.847 123.406 120.570 -0.019 0.000 3.354 389 I HA 0.706 4.876 4.170 0.000 0.000 0.316 389 I C -1.145 174.964 176.117 -0.013 0.000 1.182 389 I CA -0.847 60.437 61.300 -0.026 0.000 0.942 389 I CB 2.632 40.625 38.000 -0.011 0.000 1.299 389 I HN 0.592 nan 8.210 nan 0.000 0.473 390 Q N 1.704 121.496 119.800 -0.014 0.000 2.295 390 Q HA 0.524 4.864 4.340 0.000 0.000 0.268 390 Q C -1.829 174.162 176.000 -0.014 0.000 1.010 390 Q CA -0.778 55.019 55.803 -0.010 0.000 0.856 390 Q CB 2.450 31.183 28.738 -0.009 0.000 1.349 390 Q HN 0.750 nan 8.270 nan 0.000 0.412 391 R N 3.006 123.497 120.500 -0.016 0.000 2.393 391 R HA 0.545 4.885 4.340 0.000 0.000 0.310 391 R C -0.892 175.396 176.300 -0.019 0.000 0.968 391 R CA -0.692 55.394 56.100 -0.024 0.000 0.867 391 R CB 1.061 31.339 30.300 -0.036 0.000 1.124 391 R HN 0.428 nan 8.270 nan 0.000 0.450 392 I N 2.045 122.604 120.570 -0.017 0.000 2.382 392 I HA 0.556 4.726 4.170 0.000 0.000 0.286 392 I C 0.727 176.835 176.117 -0.015 0.000 1.002 392 I CA 0.178 61.470 61.300 -0.013 0.000 1.135 392 I CB 1.700 39.696 38.000 -0.007 0.000 1.288 392 I HN 0.896 nan 8.210 nan 0.000 0.448 393 G N 3.264 112.052 108.800 -0.020 0.000 2.297 393 G HA2 -0.109 3.851 3.960 0.000 0.000 0.209 393 G HA3 -0.109 3.851 3.960 0.000 0.000 0.209 393 G C 0.005 174.883 174.900 -0.037 0.000 1.267 393 G CA -0.501 44.585 45.100 -0.022 0.000 1.127 393 G HN 0.705 nan 8.290 nan 0.000 0.498 394 C N -0.181 119.097 119.300 -0.037 0.000 3.860 394 C HA -0.125 4.335 4.460 0.000 0.000 0.292 394 C C 1.627 176.565 174.990 -0.087 0.000 1.445 394 C CA 1.234 60.219 59.018 -0.056 0.000 2.040 394 C CB -1.900 25.803 27.740 -0.063 0.000 1.314 394 C HN 0.614 nan 8.230 nan 0.000 0.678 395 M N 0.549 120.115 119.600 -0.056 0.000 3.310 395 M HA 0.143 4.623 4.480 0.000 0.000 0.233 395 M C 0.906 177.191 176.300 -0.025 0.000 1.267 395 M CA 0.147 55.416 55.300 -0.051 0.000 1.301 395 M CB -0.797 31.790 32.600 -0.022 0.000 1.186 395 M HN 0.454 nan 8.290 nan 0.000 0.515 396 E N 3.729 123.909 120.200 -0.033 0.000 2.752 396 E HA -0.043 4.307 4.350 0.000 0.000 0.241 396 E C -0.280 176.353 176.600 0.056 0.000 1.016 396 E CA 0.788 57.195 56.400 0.012 0.000 0.952 396 E CB 0.301 30.013 29.700 0.019 0.000 0.921 396 E HN 0.600 nan 8.360 nan 0.000 0.515 397 K N 2.419 122.849 120.400 0.049 0.000 2.367 397 K HA 0.346 4.666 4.320 0.000 0.000 0.272 397 K C -0.638 175.987 176.600 0.043 0.000 1.046 397 K CA -0.739 55.584 56.287 0.060 0.000 0.895 397 K CB 0.526 33.057 32.500 0.053 0.000 1.512 397 K HN 0.087 nan 8.250 nan 0.000 0.433 398 D N 0.165 120.589 120.400 0.039 0.000 2.738 398 D HA 0.077 4.717 4.640 0.000 0.000 0.246 398 D C -0.764 175.550 176.300 0.023 0.000 1.270 398 D CA -0.274 53.743 54.000 0.028 0.000 0.833 398 D CB -0.042 40.774 40.800 0.026 0.000 1.040 398 D HN 0.765 nan 8.370 nan 0.000 0.487 399 E N 0.560 120.774 120.200 0.023 0.000 3.439 399 E HA -0.310 4.041 4.350 0.000 0.000 0.149 399 E C -0.144 176.467 176.600 0.019 0.000 1.846 399 E CA 0.548 56.959 56.400 0.019 0.000 0.770 399 E CB -0.534 29.174 29.700 0.015 0.000 1.082 399 E HN 0.522 nan 8.360 nan 0.000 0.357 400 K N 1.432 121.845 120.400 0.021 0.000 2.350 400 K HA 0.193 4.513 4.320 0.000 0.000 0.160 400 K C -0.008 176.605 176.600 0.023 0.000 1.946 400 K CA 0.468 56.768 56.287 0.021 0.000 1.138 400 K CB 0.799 33.312 32.500 0.023 0.000 1.916 400 K HN 0.764 nan 8.250 nan 0.000 0.522 401 G N 1.248 110.063 108.800 0.026 0.000 2.333 401 G HA2 -0.030 3.930 3.960 0.000 0.000 0.330 401 G HA3 -0.030 3.930 3.960 0.000 0.000 0.330 401 G C -1.838 173.082 174.900 0.033 0.000 1.465 401 G CA -0.984 44.132 45.100 0.026 0.000 0.996 401 G HN 0.080 nan 8.290 nan 0.000 0.655 402 Q N 0.267 120.085 119.800 0.030 0.000 2.247 402 Q HA 0.289 4.629 4.340 0.000 0.000 0.288 402 Q C 1.088 177.119 176.000 0.051 0.000 1.079 402 Q CA 1.252 57.076 55.803 0.035 0.000 0.932 402 Q CB 0.490 29.244 28.738 0.026 0.000 1.133 402 Q HN 0.813 nan 8.270 nan 0.000 0.377 403 E N 1.845 122.090 120.200 0.075 0.000 2.701 403 E HA 0.008 4.358 4.350 0.000 0.000 0.201 403 E C -0.635 176.076 176.600 0.186 0.000 0.961 403 E CA -0.261 56.202 56.400 0.105 0.000 1.659 403 E CB 0.488 30.244 29.700 0.093 0.000 1.970 403 E HN 0.468 nan 8.360 nan 0.000 1.021 404 Y N 2.599 122.912 120.300 0.021 0.000 2.330 404 Y HA 0.333 4.883 4.550 0.000 0.000 0.324 404 Y C -1.587 174.328 175.900 0.026 0.000 1.093 404 Y CA -0.935 57.179 58.100 0.024 0.000 1.103 404 Y CB 1.809 40.283 38.460 0.023 0.000 1.183 404 Y HN 0.091 nan 8.280 nan 0.000 0.433 405 Q N 5.699 125.239 119.800 -0.432 0.000 2.256 405 Q HA 0.439 4.779 4.340 0.000 0.000 0.257 405 Q C -0.941 174.627 176.000 -0.720 0.000 0.936 405 Q CA -0.889 54.657 55.803 -0.427 0.000 0.903 405 Q CB 1.169 29.799 28.738 -0.179 0.000 1.263 405 Q HN 0.680 nan 8.270 nan 0.000 0.440 406 K N 1.845 121.937 120.400 -0.512 0.000 2.436 406 K HA 0.154 4.474 4.320 0.000 0.000 0.275 406 K C 0.331 176.852 176.600 -0.131 0.000 0.999 406 K CA 0.243 56.327 56.287 -0.339 0.000 0.980 406 K CB 0.357 32.787 32.500 -0.117 0.000 0.919 406 K HN 0.769 nan 8.250 nan 0.000 0.484 407 G N -0.030 108.777 108.800 0.011 0.000 2.527 407 G HA2 0.352 4.312 3.960 0.000 0.000 0.248 407 G HA3 0.352 4.312 3.960 0.000 0.000 0.248 407 G C 0.856 175.840 174.900 0.142 0.000 1.231 407 G CA 0.031 45.164 45.100 0.056 0.000 0.838 407 G HN 0.781 nan 8.290 nan 0.000 0.570 408 G N -0.948 107.853 108.800 0.002 0.000 2.168 408 G HA2 -0.290 3.670 3.960 0.000 0.000 0.263 408 G HA3 -0.290 3.670 3.960 0.000 0.000 0.263 408 G C 0.925 175.834 174.900 0.014 0.000 0.977 408 G CA 0.572 45.662 45.100 -0.017 0.000 0.659 408 G HN 1.579 nan 8.290 nan 0.000 0.533 409 C N 0.813 120.113 119.300 0.001 0.000 2.519 409 C HA 0.464 4.924 4.460 0.000 0.000 0.402 409 C C 2.111 177.078 174.990 -0.038 0.000 1.475 409 C CA 1.940 60.952 59.018 -0.011 0.000 1.504 409 C CB -1.061 26.659 27.740 -0.033 0.000 2.454 409 C HN 2.268 nan 8.230 nan 0.000 0.615 410 G N 3.982 112.776 108.800 -0.011 0.000 2.218 410 G HA2 0.290 4.250 3.960 0.000 0.000 0.216 410 G HA3 0.290 4.250 3.960 0.000 0.000 0.216 410 G C 1.167 176.067 174.900 -0.000 0.000 0.994 410 G CA 0.651 45.745 45.100 -0.010 0.000 0.637 410 G HN 2.769 nan 8.290 nan 0.000 0.505 411 G N -1.177 107.606 108.800 -0.028 0.000 2.587 411 G HA2 0.139 4.100 3.960 0.000 0.000 0.212 411 G HA3 0.139 4.100 3.960 0.000 0.000 0.212 411 G C 0.075 174.835 174.900 -0.235 0.000 1.327 411 G CA 0.226 45.356 45.100 0.050 0.000 0.898 411 G HN 1.062 nan 8.290 nan 0.000 0.551 412 F N 1.697 121.726 119.950 0.131 0.000 2.729 412 F HA 0.495 5.022 4.527 0.000 0.000 0.315 412 F C 1.708 177.509 175.800 0.002 0.000 1.102 412 F CA 1.016 59.024 58.000 0.013 0.000 1.204 412 F CB 1.231 40.157 39.000 -0.123 0.000 1.052 412 F HN 1.854 nan 8.300 nan 0.000 0.551 413 G N 0.808 109.700 108.800 0.153 0.000 2.135 413 G HA2 -0.289 3.671 3.960 0.000 0.000 0.183 413 G HA3 -0.289 3.671 3.960 0.000 0.000 0.183 413 G C 1.185 176.175 174.900 0.150 0.000 1.004 413 G CA 0.356 45.545 45.100 0.149 0.000 0.677 413 G HN 0.340 nan 8.290 nan 0.000 0.512 414 K N 0.254 120.739 120.400 0.141 0.000 2.074 414 K HA -0.061 4.260 4.320 0.000 0.000 0.209 414 K C 2.486 179.303 176.600 0.362 0.000 1.048 414 K CA 2.046 58.458 56.287 0.209 0.000 0.926 414 K CB -0.627 32.076 32.500 0.339 0.000 0.713 414 K HN 0.536 nan 8.250 nan 0.000 0.444 415 G N 0.033 108.989 108.800 0.261 0.000 2.776 415 G HA2 -0.126 3.834 3.960 0.000 0.000 0.209 415 G HA3 -0.126 3.834 3.960 0.000 0.000 0.209 415 G C 0.790 175.787 174.900 0.161 0.000 1.145 415 G CA 0.189 45.419 45.100 0.215 0.000 0.791 415 G HN 0.317 nan 8.290 nan 0.000 0.530 416 N N -0.179 118.633 118.700 0.186 0.000 2.171 416 N HA 0.063 4.803 4.740 0.000 0.000 0.212 416 N C 1.537 177.088 175.510 0.068 0.000 1.184 416 N CA -0.292 52.833 53.050 0.125 0.000 0.888 416 N CB 0.084 38.658 38.487 0.145 0.000 1.038 416 N HN 0.463 nan 8.380 nan 0.000 0.517 417 F N 1.820 121.806 119.950 0.060 0.000 2.126 417 F HA -0.121 4.406 4.527 0.000 0.000 0.299 417 F C 2.001 177.854 175.800 0.088 0.000 1.096 417 F CA 1.102 59.102 58.000 -0.000 0.000 1.255 417 F CB -0.930 38.100 39.000 0.049 0.000 0.997 417 F HN -0.135 nan 8.300 nan 0.000 0.479 418 S N 0.017 115.161 115.700 -0.926 0.000 2.382 418 S HA -0.278 4.192 4.470 0.000 0.000 0.228 418 S C 1.831 176.352 174.600 -0.132 0.000 1.027 418 S CA 1.249 59.132 58.200 -0.529 0.000 0.991 418 S CB -0.717 62.091 63.200 -0.654 0.000 0.823 418 S HN 0.550 nan 8.310 nan 0.000 0.469 419 Q N 1.101 120.823 119.800 -0.130 0.000 2.172 419 Q HA 0.074 4.414 4.340 0.000 0.000 0.200 419 Q C 1.960 177.906 176.000 -0.090 0.000 0.964 419 Q CA 0.928 56.669 55.803 -0.104 0.000 0.855 419 Q CB -0.533 28.082 28.738 -0.205 0.000 0.918 419 Q HN 0.361 nan 8.270 nan 0.000 0.444 420 L N -0.418 120.747 121.223 -0.096 0.000 1.994 420 L HA -0.116 4.224 4.340 0.000 0.000 0.208 420 L C 2.065 178.854 176.870 -0.134 0.000 1.071 420 L CA 1.678 56.430 54.840 -0.147 0.000 0.745 420 L CB -1.326 40.586 42.059 -0.246 0.000 0.892 420 L HN 0.273 nan 8.230 nan 0.000 0.431 421 F N 0.608 120.551 119.950 -0.012 0.000 2.161 421 F HA -0.235 4.292 4.527 0.000 0.000 0.300 421 F C 2.635 178.429 175.800 -0.010 0.000 1.089 421 F CA 1.595 59.599 58.000 0.006 0.000 1.282 421 F CB -0.515 38.513 39.000 0.047 0.000 1.010 421 F HN 0.114 nan 8.300 nan 0.000 0.485 422 K N -0.112 120.380 120.400 0.153 0.000 2.097 422 K HA -0.116 4.204 4.320 0.000 0.000 0.205 422 K C 2.178 178.809 176.600 0.051 0.000 1.050 422 K CA 1.494 57.829 56.287 0.081 0.000 0.938 422 K CB -0.149 32.373 32.500 0.038 0.000 0.718 422 K HN 0.113 nan 8.250 nan 0.000 0.442 423 S N 1.445 117.155 115.700 0.016 0.000 2.399 423 S HA -0.120 4.350 4.470 0.000 0.000 0.231 423 S C 1.890 176.522 174.600 0.052 0.000 1.022 423 S CA 1.461 59.670 58.200 0.016 0.000 0.983 423 S CB -0.354 62.834 63.200 -0.020 0.000 0.803 423 S HN 0.533 nan 8.310 nan 0.000 0.480 424 I N -0.106 120.484 120.570 0.033 0.000 2.716 424 I HA 0.132 4.302 4.170 0.000 0.000 0.259 424 I C 2.198 178.381 176.117 0.110 0.000 1.172 424 I CA 1.088 62.415 61.300 0.045 0.000 1.478 424 I CB -0.323 37.652 38.000 -0.043 0.000 1.104 424 I HN 0.058 nan 8.210 nan 0.000 0.439 425 E N 2.261 122.524 120.200 0.105 0.000 2.106 425 E HA -0.243 4.107 4.350 0.000 0.000 0.192 425 E C 1.462 178.120 176.600 0.098 0.000 0.984 425 E CA 1.759 58.220 56.400 0.103 0.000 0.806 425 E CB -0.227 29.530 29.700 0.094 0.000 0.750 425 E HN 0.505 nan 8.360 nan 0.000 0.458 426 D N -1.269 119.185 120.400 0.089 0.000 2.378 426 D HA -0.100 4.540 4.640 0.000 0.000 0.222 426 D C 0.887 177.235 176.300 0.079 0.000 0.980 426 D CA 0.547 54.587 54.000 0.067 0.000 0.907 426 D CB -0.044 40.784 40.800 0.047 0.000 0.899 426 D HN 0.283 nan 8.370 nan 0.000 0.527 427 Y N 0.881 121.183 120.300 0.004 0.000 2.262 427 Y HA 0.034 4.584 4.550 0.000 0.000 0.295 427 Y C 1.888 177.791 175.900 0.005 0.000 1.121 427 Y CA 1.050 59.150 58.100 -0.000 0.000 1.144 427 Y CB 0.119 38.572 38.460 -0.013 0.000 1.043 427 Y HN -0.226 nan 8.280 nan 0.000 0.528 428 E N 0.394 120.773 120.200 0.297 0.000 2.106 428 E HA -0.115 4.235 4.350 0.000 0.000 0.192 428 E C 1.032 177.687 176.600 0.093 0.000 0.984 428 E CA 0.885 57.402 56.400 0.196 0.000 0.806 428 E CB -0.120 29.663 29.700 0.137 0.000 0.750 428 E HN -0.094 nan 8.360 nan 0.000 0.458 429 K N 1.146 121.588 120.400 0.070 0.000 3.006 429 K HA 0.073 4.393 4.320 0.000 0.000 0.265 429 K C -0.660 175.941 176.600 0.001 0.000 1.279 429 K CA 0.269 56.577 56.287 0.034 0.000 1.229 429 K CB -0.750 31.771 32.500 0.035 0.000 1.555 429 K HN 0.142 nan 8.250 nan 0.000 0.300 430 S N -0.240 115.447 115.700 -0.022 0.000 3.895 430 S HA 0.009 4.479 4.470 0.000 0.000 0.096 430 S C -0.026 174.510 174.600 -0.107 0.000 0.858 430 S CA -0.860 57.294 58.200 -0.077 0.000 0.827 430 S CB -1.543 61.580 63.200 -0.129 0.000 1.078 430 S HN 0.173 nan 8.310 nan 0.000 0.717 431 L N 0.000 121.198 121.223 -0.042 0.000 2.949 431 L HA 0.000 4.340 4.340 0.000 0.000 0.249 431 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 431 L CB 0.000 42.068 42.059 0.015 0.000 0.961 431 L HN 0.000 nan 8.230 nan 0.000 0.502