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 3idd_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSIILIVLDG LGDRPGSDLQ NRTPLQAAFR PNLNWLASHG INGIXHPXXX DATA SEQUENCE XXXXXXXTSH XSLLGYDPKV YYPGRGPFEA LGLGXDIRPG DLAFRANFAT DATA SEQUENCE NRDGVIVDRR AGRENKGNEE LADAISLDXG EYSFRVKSGV EHRAALVVSG DATA SEQUENCE PDLSDXIGDS DPHREGLPPE KIRPTDPSGD RTAEVXNAYL EEARRILSDH DATA SEQUENCE RVNKERVKNG RLPGNELLVR SAGKVPAIPS FTEKNRXKGA cVVGSPWLKG DATA SEQUENCE LcRLLRXDVF DVPGAXXXXX SNYRGKIEKA VDLTSSHDFV LVNIKAXXXX DATA SEQUENCE XXXXNYPLKR DVIEDIDRAX EPLKSIGDHA VICVTGDXXX XXXXXXXXXD DATA SEQUENCE PVPIVFYTDG VXNDGVHLFD ELSSASGSLR ITSYNVXDIL XQLAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.645 176.600 0.076 0.000 0.988 3 K CA 0.000 56.332 56.287 0.076 0.000 0.838 3 K CB 0.000 32.526 32.500 0.044 0.000 1.064 4 S N 0.442 116.187 115.700 0.074 0.000 2.713 4 S HA 0.743 5.213 4.470 -0.000 0.000 0.283 4 S C 0.039 174.673 174.600 0.058 0.000 1.161 4 S CA -0.825 57.421 58.200 0.077 0.000 0.999 4 S CB 0.756 63.992 63.200 0.059 0.000 1.039 4 S HN 0.451 nan 8.310 nan 0.000 0.548 5 I N 0.564 121.166 120.570 0.053 0.000 2.545 5 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 5 I C -0.964 175.033 176.117 -0.200 0.000 1.040 5 I CA -0.726 60.569 61.300 -0.008 0.000 1.068 5 I CB 1.747 39.827 38.000 0.132 0.000 1.251 5 I HN 0.531 nan 8.210 nan 0.000 0.424 6 I N 6.558 127.013 120.570 -0.192 0.000 2.439 6 I HA 0.280 4.450 4.170 -0.000 0.000 0.283 6 I C -1.111 174.856 176.117 -0.250 0.000 1.023 6 I CA -0.668 60.474 61.300 -0.264 0.000 1.100 6 I CB 1.865 39.768 38.000 -0.161 0.000 1.238 6 I HN 0.286 nan 8.210 nan 0.000 0.445 7 L N 8.720 129.722 121.223 -0.369 0.000 2.262 7 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 7 L C -0.731 176.037 176.870 -0.169 0.000 1.035 7 L CA -0.075 54.630 54.840 -0.225 0.000 0.820 7 L CB 0.787 42.748 42.059 -0.164 0.000 1.204 7 L HN 0.401 nan 8.230 nan 0.000 0.424 8 I N 6.040 126.530 120.570 -0.133 0.000 2.328 8 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 8 I C -0.515 175.560 176.117 -0.069 0.000 1.012 8 I CA -0.616 60.624 61.300 -0.100 0.000 1.195 8 I CB 1.562 39.495 38.000 -0.112 0.000 1.350 8 I HN 0.242 nan 8.210 nan 0.000 0.464 9 V N 7.684 127.583 119.914 -0.026 0.000 2.348 9 V HA 0.270 4.390 4.120 -0.000 0.000 0.270 9 V C 0.264 176.374 176.094 0.026 0.000 1.037 9 V CA -0.524 61.774 62.300 -0.003 0.000 0.872 9 V CB 0.914 32.739 31.823 0.003 0.000 1.002 9 V HN 0.475 nan 8.190 nan 0.000 0.464 10 L N 4.880 126.113 121.223 0.017 0.000 2.295 10 L HA 0.382 4.721 4.340 -0.000 0.000 0.288 10 L C -0.033 176.870 176.870 0.055 0.000 1.079 10 L CA -0.497 54.357 54.840 0.023 0.000 0.830 10 L CB 0.401 42.469 42.059 0.016 0.000 1.200 10 L HN 0.590 nan 8.230 nan 0.000 0.438 11 D N 2.074 122.527 120.400 0.088 0.000 2.372 11 D HA 0.389 5.029 4.640 -0.000 0.000 0.243 11 D C 1.160 177.506 176.300 0.077 0.000 1.121 11 D CA 1.071 55.142 54.000 0.117 0.000 0.898 11 D CB 1.252 42.153 40.800 0.168 0.000 1.202 11 D HN 0.703 nan 8.370 nan 0.000 0.428 12 G N 0.388 109.233 108.800 0.076 0.000 2.336 12 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.233 12 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.233 12 G C 0.430 175.342 174.900 0.019 0.000 1.053 12 G CA -0.156 44.972 45.100 0.047 0.000 0.625 12 G HN 0.437 nan 8.290 nan 0.000 0.511 13 L N 0.867 122.099 121.223 0.015 0.000 2.473 13 L HA 0.416 4.756 4.340 -0.000 0.000 0.265 13 L C 1.940 178.801 176.870 -0.014 0.000 1.243 13 L CA 1.744 56.580 54.840 -0.007 0.000 0.822 13 L CB 0.193 42.257 42.059 0.008 0.000 1.101 13 L HN 1.420 nan 8.230 nan 0.000 0.507 14 G N 0.177 108.952 108.800 -0.042 0.000 3.076 14 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.256 14 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.256 14 G C -0.338 174.541 174.900 -0.036 0.000 1.589 14 G CA -0.032 45.045 45.100 -0.039 0.000 1.044 14 G HN 0.773 nan 8.290 nan 0.000 0.563 15 D N -0.300 120.092 120.400 -0.014 0.000 9.143 15 D HA -0.099 4.541 4.640 -0.000 0.000 0.348 15 D C 0.436 176.761 176.300 0.042 0.000 2.867 15 D CA 1.394 55.395 54.000 0.002 0.000 2.085 15 D CB -0.360 40.389 40.800 -0.085 0.000 1.165 15 D HN 0.846 nan 8.370 nan 0.000 1.153 16 R N 0.031 120.605 120.500 0.124 0.000 2.919 16 R HA 0.608 4.948 4.340 -0.000 0.000 0.260 16 R C -2.314 174.117 176.300 0.217 0.000 1.067 16 R CA -1.556 54.623 56.100 0.132 0.000 1.003 16 R CB 1.513 31.876 30.300 0.106 0.000 1.192 16 R HN 0.130 nan 8.270 nan 0.000 0.488 17 P HA 0.197 nan 4.420 nan 0.000 0.274 17 P C -0.904 176.456 177.300 0.100 0.000 1.231 17 P CA -0.301 62.888 63.100 0.149 0.000 0.790 17 P CB 0.921 32.663 31.700 0.070 0.000 0.951 18 G N -0.569 108.270 108.800 0.064 0.000 2.571 18 G HA2 0.394 4.353 3.960 -0.000 0.000 0.304 18 G HA3 0.394 4.353 3.960 -0.000 0.000 0.304 18 G C 0.607 175.469 174.900 -0.063 0.000 1.314 18 G CA -0.565 44.435 45.100 -0.167 0.000 0.975 18 G HN 0.389 nan 8.290 nan 0.000 0.485 19 S N 0.349 116.000 115.700 -0.082 0.000 2.547 19 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 19 S C 1.199 175.783 174.600 -0.026 0.000 0.980 19 S CA 1.150 59.327 58.200 -0.038 0.000 0.941 19 S CB 0.087 63.264 63.200 -0.038 0.000 0.763 19 S HN 0.474 nan 8.310 nan 0.000 0.532 20 D N 2.090 122.461 120.400 -0.049 0.000 2.144 20 D HA 0.051 4.691 4.640 -0.000 0.000 0.200 20 D C 1.286 177.618 176.300 0.053 0.000 0.978 20 D CA 0.920 54.916 54.000 -0.006 0.000 0.833 20 D CB -0.158 40.625 40.800 -0.028 0.000 0.961 20 D HN 0.432 nan 8.370 nan 0.000 0.470 21 L N 0.029 121.306 121.223 0.090 0.000 2.741 21 L HA 0.212 4.552 4.340 -0.000 0.000 0.237 21 L C -0.173 176.738 176.870 0.069 0.000 1.178 21 L CA -0.004 54.899 54.840 0.105 0.000 0.973 21 L CB -0.094 42.063 42.059 0.164 0.000 1.255 21 L HN -0.092 nan 8.230 nan 0.000 0.498 22 Q N 0.535 120.362 119.800 0.045 0.000 2.451 22 Q HA -0.199 4.140 4.340 -0.000 0.000 0.292 22 Q C -0.557 175.461 176.000 0.031 0.000 1.390 22 Q CA 0.146 55.967 55.803 0.030 0.000 0.753 22 Q CB -1.656 27.099 28.738 0.029 0.000 1.128 22 Q HN 0.557 nan 8.270 nan 0.000 0.402 23 N N 0.205 118.922 118.700 0.029 0.000 2.696 23 N HA -0.198 4.542 4.740 -0.000 0.000 0.256 23 N C -0.734 174.802 175.510 0.043 0.000 1.031 23 N CA 1.631 54.699 53.050 0.030 0.000 0.730 23 N CB -0.313 38.182 38.487 0.014 0.000 0.894 23 N HN 0.481 nan 8.380 nan 0.000 0.544 24 R N -0.930 119.611 120.500 0.068 0.000 2.774 24 R HA 0.417 4.757 4.340 -0.000 0.000 0.272 24 R C 0.321 176.684 176.300 0.105 0.000 1.000 24 R CA -0.705 55.435 56.100 0.067 0.000 0.906 24 R CB 1.223 31.558 30.300 0.058 0.000 1.227 24 R HN 0.209 nan 8.270 nan 0.000 0.468 25 T N -1.661 112.935 114.554 0.071 0.000 2.788 25 T HA 0.195 4.545 4.350 -0.000 0.000 0.287 25 T C -1.857 172.852 174.700 0.014 0.000 1.007 25 T CA -1.470 60.666 62.100 0.059 0.000 1.005 25 T CB 0.945 69.813 68.868 0.000 0.000 1.012 25 T HN 0.185 nan 8.240 nan 0.000 0.530 26 P HA -0.064 nan 4.420 nan 0.000 0.216 26 P C 1.609 178.886 177.300 -0.038 0.000 1.150 26 P CA 0.341 63.381 63.100 -0.101 0.000 0.843 26 P CB -0.054 31.509 31.700 -0.228 0.000 0.787 27 L N -0.196 121.000 121.223 -0.045 0.000 2.093 27 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 27 L C 2.013 178.881 176.870 -0.003 0.000 1.085 27 L CA 1.965 56.790 54.840 -0.025 0.000 0.755 27 L CB -1.457 40.562 42.059 -0.068 0.000 0.904 27 L HN -0.001 nan 8.230 nan 0.000 0.435 28 Q N -1.414 118.383 119.800 -0.006 0.000 2.389 28 Q HA 0.102 4.442 4.340 -0.000 0.000 0.204 28 Q C 2.037 178.061 176.000 0.040 0.000 0.944 28 Q CA 0.914 56.725 55.803 0.013 0.000 0.908 28 Q CB -0.250 28.492 28.738 0.007 0.000 1.002 28 Q HN 0.524 nan 8.270 nan 0.000 0.493 29 A N 1.443 124.289 122.820 0.045 0.000 1.975 29 A HA 0.322 4.642 4.320 -0.000 0.000 0.215 29 A C 1.321 178.955 177.584 0.084 0.000 1.170 29 A CA 0.428 52.504 52.037 0.064 0.000 0.656 29 A CB -0.281 18.758 19.000 0.066 0.000 0.821 29 A HN 0.334 nan 8.150 nan 0.000 0.449 30 A N -0.366 122.499 122.820 0.074 0.000 2.520 30 A HA 0.405 4.725 4.320 -0.000 0.000 0.245 30 A C -0.100 177.572 177.584 0.146 0.000 1.072 30 A CA -0.375 51.722 52.037 0.101 0.000 0.761 30 A CB -0.539 18.499 19.000 0.064 0.000 1.004 30 A HN 0.609 nan 8.150 nan 0.000 0.499 31 F N 4.525 124.491 119.950 0.028 0.000 2.516 31 F HA 0.245 4.772 4.527 -0.000 0.000 0.351 31 F C 1.359 177.178 175.800 0.032 0.000 1.208 31 F CA -0.051 57.967 58.000 0.029 0.000 1.073 31 F CB 0.193 39.207 39.000 0.023 0.000 1.203 31 F HN 0.585 nan 8.300 nan 0.000 0.602 32 R N 7.147 127.459 120.500 -0.314 0.000 2.886 32 R HA 0.306 4.646 4.340 -0.000 0.000 0.306 32 R C -2.505 173.618 176.300 -0.295 0.000 1.300 32 R CA -1.313 54.643 56.100 -0.240 0.000 1.441 32 R CB 0.068 30.342 30.300 -0.044 0.000 1.328 32 R HN 0.271 nan 8.270 nan 0.000 0.629 33 P HA -0.080 nan 4.420 nan 0.000 0.221 33 P C 0.094 177.326 177.300 -0.113 0.000 1.150 33 P CA 0.826 63.733 63.100 -0.320 0.000 0.800 33 P CB 0.290 31.723 31.700 -0.444 0.000 0.787 34 N N -0.209 118.409 118.700 -0.137 0.000 2.207 34 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 34 N C 1.737 177.233 175.510 -0.023 0.000 1.020 34 N CA 0.622 53.623 53.050 -0.083 0.000 0.858 34 N CB -1.087 37.316 38.487 -0.140 0.000 0.991 34 N HN 0.033 nan 8.380 nan 0.000 0.427 35 L N 1.846 123.013 121.223 -0.094 0.000 2.083 35 L HA -0.072 4.267 4.340 -0.000 0.000 0.209 35 L C 1.659 178.495 176.870 -0.056 0.000 1.083 35 L CA 1.424 56.161 54.840 -0.172 0.000 0.752 35 L CB -1.063 40.877 42.059 -0.199 0.000 0.899 35 L HN 0.152 nan 8.230 nan 0.000 0.433 36 N N -1.840 116.875 118.700 0.026 0.000 2.142 36 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 36 N C 1.646 177.202 175.510 0.077 0.000 1.023 36 N CA 1.165 54.255 53.050 0.066 0.000 0.852 36 N CB -0.522 37.988 38.487 0.038 0.000 0.998 36 N HN 0.454 nan 8.380 nan 0.000 0.424 37 W N 1.511 122.768 121.300 -0.071 0.000 2.317 37 W HA -0.159 4.501 4.660 -0.000 0.000 0.318 37 W C 1.775 178.264 176.519 -0.050 0.000 1.227 37 W CA 0.888 58.219 57.345 -0.023 0.000 1.269 37 W CB -0.355 29.081 29.460 -0.040 0.000 1.155 37 W HN -0.026 nan 8.180 nan 0.000 0.484 38 L N 0.969 122.353 121.223 0.268 0.000 2.043 38 L HA -0.232 4.107 4.340 -0.000 0.000 0.212 38 L C 2.581 179.386 176.870 -0.109 0.000 1.075 38 L CA 2.381 57.249 54.840 0.048 0.000 0.752 38 L CB -1.993 40.075 42.059 0.015 0.000 0.891 38 L HN 0.196 nan 8.230 nan 0.000 0.432 39 A N -1.079 121.703 122.820 -0.062 0.000 1.858 39 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 39 A C 2.371 179.881 177.584 -0.123 0.000 1.190 39 A CA 1.979 54.001 52.037 -0.025 0.000 0.617 39 A CB -0.802 18.242 19.000 0.074 0.000 0.827 39 A HN 0.522 nan 8.150 nan 0.000 0.443 40 S N -0.361 115.206 115.700 -0.221 0.000 2.419 40 S HA -0.166 4.303 4.470 -0.000 0.000 0.233 40 S C 1.238 175.473 174.600 -0.607 0.000 1.016 40 S CA 1.576 59.575 58.200 -0.335 0.000 0.974 40 S CB -0.551 62.403 63.200 -0.410 0.000 0.786 40 S HN 0.796 nan 8.310 nan 0.000 0.492 41 H N 0.697 119.451 119.070 -0.526 0.000 2.520 41 H HA 0.513 5.069 4.556 -0.000 0.000 0.284 41 H C 1.049 176.250 175.328 -0.212 0.000 1.037 41 H CA 0.120 55.835 56.048 -0.555 0.000 1.168 41 H CB 0.363 29.402 29.762 -1.206 0.000 1.497 41 H HN 0.427 nan 8.280 nan 0.000 0.547 42 G N 0.180 108.956 108.800 -0.039 0.000 3.086 42 G HA2 0.494 4.453 3.960 -0.000 0.000 0.282 42 G HA3 0.494 4.453 3.960 -0.000 0.000 0.282 42 G C -0.794 174.165 174.900 0.098 0.000 1.343 42 G CA -0.939 44.243 45.100 0.138 0.000 0.895 42 G HN 0.228 nan 8.290 nan 0.000 0.557 43 I N -1.520 119.153 120.570 0.171 0.000 2.498 43 I HA 0.625 4.795 4.170 -0.000 0.000 0.301 43 I C -0.964 175.281 176.117 0.213 0.000 0.984 43 I CA -0.973 60.418 61.300 0.151 0.000 1.204 43 I CB 1.923 39.991 38.000 0.114 0.000 1.362 43 I HN 0.213 nan 8.210 nan 0.000 0.471 44 N N 2.784 121.576 118.700 0.152 0.000 2.321 44 N HA 0.826 5.566 4.740 -0.000 0.000 0.290 44 N C -0.508 175.081 175.510 0.132 0.000 1.212 44 N CA -0.404 52.733 53.050 0.145 0.000 0.767 44 N CB 2.435 40.970 38.487 0.080 0.000 1.494 44 N HN 1.083 nan 8.380 nan 0.000 0.479 45 G N -0.111 108.764 108.800 0.124 0.000 2.321 45 G HA2 0.368 4.328 3.960 -0.000 0.000 0.296 45 G HA3 0.368 4.328 3.960 -0.000 0.000 0.296 45 G C -1.797 173.155 174.900 0.088 0.000 1.287 45 G CA -0.447 44.717 45.100 0.105 0.000 0.846 45 G HN 0.314 nan 8.290 nan 0.000 0.508 61 S N 1.618 117.458 115.700 0.235 0.000 2.446 61 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 61 S C 0.820 175.502 174.600 0.136 0.000 1.016 61 S CA 0.539 58.822 58.200 0.138 0.000 0.943 61 S CB -0.357 62.873 63.200 0.050 0.000 0.786 61 S HN 0.746 nan 8.310 nan 0.000 0.508 65 L N 1.913 123.223 121.223 0.146 0.000 2.051 65 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 65 L C 1.672 178.632 176.870 0.151 0.000 1.076 65 L CA 1.641 56.558 54.840 0.129 0.000 0.758 65 L CB -0.567 41.565 42.059 0.121 0.000 0.890 65 L HN 0.336 nan 8.230 nan 0.000 0.433 66 L N -0.310 121.036 121.223 0.205 0.000 2.650 66 L HA 0.086 4.425 4.340 -0.000 0.000 0.235 66 L C 1.246 178.216 176.870 0.166 0.000 1.149 66 L CA 0.440 55.423 54.840 0.238 0.000 0.887 66 L CB -0.548 41.708 42.059 0.329 0.000 1.021 66 L HN 0.491 nan 8.230 nan 0.000 0.441 67 G N -0.736 108.055 108.800 -0.015 0.000 2.182 67 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 67 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 67 G C -0.384 174.343 174.900 -0.289 0.000 1.042 67 G CA -0.428 44.478 45.100 -0.324 0.000 0.775 67 G HN 0.303 nan 8.290 nan 0.000 0.501 68 Y N 0.072 120.387 120.300 0.026 0.000 2.332 68 Y HA 0.444 4.994 4.550 -0.000 0.000 0.326 68 Y C 0.223 176.396 175.900 0.455 0.000 0.978 68 Y CA -1.471 56.740 58.100 0.185 0.000 1.205 68 Y CB 1.550 40.026 38.460 0.027 0.000 1.131 68 Y HN 0.174 nan 8.280 nan 0.000 0.462 69 D N 6.709 127.557 120.400 0.747 0.000 2.426 69 D HA 0.021 4.661 4.640 -0.000 0.000 0.261 69 D C -2.419 174.125 176.300 0.407 0.000 1.245 69 D CA -1.257 53.036 54.000 0.489 0.000 0.917 69 D CB 0.774 41.673 40.800 0.164 0.000 1.123 69 D HN 0.110 nan 8.370 nan 0.000 0.508 70 P HA 0.037 nan 4.420 nan 0.000 0.271 70 P C 0.094 177.491 177.300 0.162 0.000 1.216 70 P CA 0.124 63.377 63.100 0.255 0.000 0.776 70 P CB 0.966 32.754 31.700 0.146 0.000 0.881 71 K N 0.329 120.845 120.400 0.195 0.000 3.573 71 K HA -0.182 4.138 4.320 -0.000 0.000 0.265 71 K C 0.564 177.194 176.600 0.050 0.000 0.951 71 K CA 1.160 57.518 56.287 0.118 0.000 1.139 71 K CB -2.395 30.134 32.500 0.048 0.000 1.272 71 K HN 0.196 nan 8.250 nan 0.000 0.556 72 V N 0.138 120.059 119.914 0.012 0.000 2.599 72 V HA 0.129 4.249 4.120 -0.000 0.000 0.245 72 V C 1.484 177.451 176.094 -0.213 0.000 1.046 72 V CA 1.511 63.710 62.300 -0.168 0.000 1.065 72 V CB -0.312 31.324 31.823 -0.312 0.000 0.703 72 V HN 0.450 nan 8.190 nan 0.000 0.464 73 Y N -1.568 118.843 120.300 0.184 0.000 2.462 73 Y HA 0.321 4.871 4.550 -0.000 0.000 0.253 73 Y C 0.831 176.854 175.900 0.205 0.000 1.095 73 Y CA -0.535 57.685 58.100 0.199 0.000 1.283 73 Y CB 0.168 38.795 38.460 0.278 0.000 1.138 73 Y HN 0.323 nan 8.280 nan 0.000 0.522 74 Y N 5.559 125.984 120.300 0.208 0.000 2.865 74 Y HA -0.034 4.516 4.550 -0.000 0.000 0.338 74 Y C -1.467 174.502 175.900 0.116 0.000 1.269 74 Y CA -2.775 55.411 58.100 0.143 0.000 1.585 74 Y CB 0.703 39.210 38.460 0.078 0.000 1.224 74 Y HN 0.057 nan 8.280 nan 0.000 0.554 75 P HA 0.184 nan 4.420 nan 0.000 0.231 75 P C 0.123 177.178 177.300 -0.409 0.000 1.168 75 P CA 1.293 64.269 63.100 -0.207 0.000 0.779 75 P CB 0.279 31.947 31.700 -0.054 0.000 0.844 76 G N 1.394 109.624 108.800 -0.949 0.000 2.629 76 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 76 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 76 G C 0.753 175.436 174.900 -0.362 0.000 1.232 76 G CA -0.181 44.517 45.100 -0.671 0.000 0.803 76 G HN 0.323 nan 8.290 nan 0.000 0.638 77 R N 0.492 120.889 120.500 -0.171 0.000 2.081 77 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 77 R C 2.401 178.741 176.300 0.068 0.000 1.131 77 R CA 2.411 58.512 56.100 0.001 0.000 0.960 77 R CB -1.036 29.280 30.300 0.025 0.000 0.856 77 R HN 1.387 nan 8.270 nan 0.000 0.436 78 G N 2.295 111.091 108.800 -0.005 0.000 2.679 78 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 78 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 78 G C -0.801 174.113 174.900 0.025 0.000 1.267 78 G CA 1.038 46.136 45.100 -0.004 0.000 0.799 78 G HN 0.360 nan 8.290 nan 0.000 0.606 79 P HA -0.087 nan 4.420 nan 0.000 0.218 79 P C 1.602 178.939 177.300 0.062 0.000 1.148 79 P CA 0.697 63.802 63.100 0.009 0.000 0.822 79 P CB -0.147 31.539 31.700 -0.024 0.000 0.784 80 F N 0.966 120.878 119.950 -0.063 0.000 2.091 80 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 80 F C 2.335 178.139 175.800 0.006 0.000 1.103 80 F CA 1.735 59.724 58.000 -0.018 0.000 1.228 80 F CB -0.334 38.644 39.000 -0.037 0.000 0.984 80 F HN -0.131 nan 8.300 nan 0.000 0.477 81 E N 0.345 120.596 120.200 0.083 0.000 2.038 81 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 81 E C 2.224 178.795 176.600 -0.050 0.000 1.000 81 E CA 1.537 57.941 56.400 0.007 0.000 0.803 81 E CB -0.543 29.198 29.700 0.069 0.000 0.750 81 E HN 0.410 nan 8.360 nan 0.000 0.448 82 A N 0.208 123.021 122.820 -0.012 0.000 1.917 82 A HA -0.209 4.110 4.320 -0.000 0.000 0.219 82 A C 2.077 179.637 177.584 -0.042 0.000 1.182 82 A CA 1.555 53.586 52.037 -0.009 0.000 0.633 82 A CB -0.722 18.284 19.000 0.011 0.000 0.819 82 A HN 0.323 nan 8.150 nan 0.000 0.448 83 L N -0.267 120.906 121.223 -0.084 0.000 2.046 83 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 83 L C 2.750 179.557 176.870 -0.106 0.000 1.077 83 L CA 1.923 56.706 54.840 -0.094 0.000 0.747 83 L CB -1.520 40.471 42.059 -0.113 0.000 0.896 83 L HN 0.403 nan 8.230 nan 0.000 0.432 84 G N -1.081 107.595 108.800 -0.206 0.000 2.462 84 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 84 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 84 G C 0.931 175.799 174.900 -0.052 0.000 1.121 84 G CA 0.214 45.228 45.100 -0.144 0.000 0.758 84 G HN 0.209 nan 8.290 nan 0.000 0.559 85 L N 1.664 122.861 121.223 -0.043 0.000 3.029 85 L HA 0.425 4.765 4.340 -0.000 0.000 0.231 85 L C 1.308 178.172 176.870 -0.009 0.000 1.327 85 L CA 0.046 54.877 54.840 -0.015 0.000 1.166 85 L CB -0.807 41.252 42.059 -0.001 0.000 1.532 85 L HN 0.370 nan 8.230 nan 0.000 0.473 89 I N -1.382 119.182 120.570 -0.010 0.000 3.062 89 I HA 0.680 4.850 4.170 -0.000 0.000 0.318 89 I C -0.616 175.495 176.117 -0.009 0.000 1.026 89 I CA -0.333 60.961 61.300 -0.010 0.000 1.096 89 I CB 1.507 39.503 38.000 -0.007 0.000 1.348 89 I HN 0.178 nan 8.210 nan 0.000 0.543 90 R N 1.753 122.248 120.500 -0.009 0.000 2.740 90 R HA 0.495 4.835 4.340 -0.000 0.000 0.273 90 R C -2.802 173.499 176.300 0.003 0.000 0.998 90 R CA -1.774 54.324 56.100 -0.003 0.000 0.900 90 R CB 1.934 32.230 30.300 -0.008 0.000 1.223 90 R HN 0.491 nan 8.270 nan 0.000 0.466 91 P HA -0.062 nan 4.420 nan 0.000 0.264 91 P C 0.682 177.990 177.300 0.013 0.000 1.183 91 P CA 1.074 64.190 63.100 0.026 0.000 0.763 91 P CB 0.439 32.167 31.700 0.048 0.000 0.807 92 G N 1.881 110.686 108.800 0.008 0.000 2.213 92 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.236 92 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.236 92 G C -0.111 174.783 174.900 -0.011 0.000 0.991 92 G CA -0.174 44.926 45.100 -0.000 0.000 0.629 92 G HN 0.520 nan 8.290 nan 0.000 0.517 93 D N 0.127 120.517 120.400 -0.017 0.000 2.341 93 D HA 0.533 5.173 4.640 -0.000 0.000 0.245 93 D C 0.154 176.432 176.300 -0.038 0.000 1.106 93 D CA -0.158 53.826 54.000 -0.026 0.000 0.905 93 D CB 1.685 42.469 40.800 -0.026 0.000 1.202 93 D HN 0.234 nan 8.370 nan 0.000 0.426 94 L N 1.660 122.858 121.223 -0.041 0.000 2.287 94 L HA 0.584 4.923 4.340 -0.000 0.000 0.287 94 L C -0.802 176.004 176.870 -0.106 0.000 1.022 94 L CA -0.469 54.315 54.840 -0.094 0.000 0.814 94 L CB 1.019 43.044 42.059 -0.057 0.000 1.217 94 L HN 0.393 nan 8.230 nan 0.000 0.420 95 A N 4.681 127.382 122.820 -0.198 0.000 2.350 95 A HA 0.813 5.133 4.320 -0.000 0.000 0.324 95 A C -1.350 176.071 177.584 -0.272 0.000 1.118 95 A CA -0.374 51.593 52.037 -0.117 0.000 0.783 95 A CB 0.589 19.562 19.000 -0.045 0.000 1.236 95 A HN 0.554 nan 8.150 nan 0.000 0.457 96 F N 0.778 120.737 119.950 0.015 0.000 2.532 96 F HA 0.534 5.060 4.527 -0.000 0.000 0.321 96 F C 0.808 176.620 175.800 0.019 0.000 1.089 96 F CA -0.470 57.543 58.000 0.021 0.000 0.926 96 F CB 2.026 41.042 39.000 0.027 0.000 1.168 96 F HN 0.563 nan 8.300 nan 0.000 0.459 97 R N 1.519 122.143 120.500 0.207 0.000 2.490 97 R HA 0.706 5.046 4.340 -0.000 0.000 0.280 97 R C -0.621 175.753 176.300 0.125 0.000 1.077 97 R CA -0.384 55.799 56.100 0.137 0.000 1.065 97 R CB 0.792 31.158 30.300 0.109 0.000 1.003 97 R HN 0.730 nan 8.270 nan 0.000 0.470 98 A N 2.571 125.425 122.820 0.057 0.000 2.498 98 A HA 0.538 4.858 4.320 -0.000 0.000 0.298 98 A C -1.218 176.356 177.584 -0.017 0.000 1.075 98 A CA -0.978 51.050 52.037 -0.015 0.000 0.714 98 A CB 1.591 20.539 19.000 -0.087 0.000 1.299 98 A HN 0.641 nan 8.150 nan 0.000 0.407 99 N N 0.119 118.800 118.700 -0.032 0.000 2.321 99 N HA 0.538 5.277 4.740 -0.000 0.000 0.299 99 N C -1.546 173.936 175.510 -0.046 0.000 1.048 99 N CA -0.232 52.861 53.050 0.072 0.000 0.836 99 N CB 1.055 39.619 38.487 0.128 0.000 1.269 99 N HN 0.497 nan 8.380 nan 0.000 0.486 100 F N 1.453 121.441 119.950 0.063 0.000 2.471 100 F HA 0.475 5.002 4.527 -0.000 0.000 0.365 100 F C 0.969 176.785 175.800 0.027 0.000 1.095 100 F CA -0.023 57.993 58.000 0.028 0.000 1.174 100 F CB 0.497 39.510 39.000 0.021 0.000 1.105 100 F HN 0.407 nan 8.300 nan 0.000 0.535 101 A N 2.394 125.293 122.820 0.131 0.000 2.486 101 A HA 0.845 5.164 4.320 -0.000 0.000 0.289 101 A C -0.733 176.878 177.584 0.046 0.000 1.176 101 A CA -0.750 51.325 52.037 0.063 0.000 0.757 101 A CB 1.123 20.127 19.000 0.006 0.000 1.337 101 A HN 0.482 nan 8.150 nan 0.000 0.423 102 T N 1.643 116.208 114.554 0.019 0.000 2.824 102 T HA 0.554 4.903 4.350 -0.000 0.000 0.280 102 T C -0.525 174.173 174.700 -0.003 0.000 0.995 102 T CA -0.380 61.726 62.100 0.012 0.000 1.009 102 T CB 0.809 69.681 68.868 0.007 0.000 0.955 102 T HN 0.592 nan 8.240 nan 0.000 0.452 103 N N 2.494 121.191 118.700 -0.005 0.000 2.675 103 N HA 0.160 4.900 4.740 -0.000 0.000 0.254 103 N C -0.714 174.789 175.510 -0.011 0.000 1.224 103 N CA -0.798 52.243 53.050 -0.014 0.000 0.777 103 N CB 0.695 39.169 38.487 -0.023 0.000 1.256 103 N HN 0.688 nan 8.380 nan 0.000 0.531 104 R N 1.696 122.191 120.500 -0.009 0.000 2.312 104 R HA 0.425 4.765 4.340 -0.000 0.000 0.311 104 R C -0.857 175.437 176.300 -0.010 0.000 1.004 104 R CA -0.259 55.836 56.100 -0.008 0.000 0.902 104 R CB 0.504 30.800 30.300 -0.005 0.000 1.073 104 R HN 0.192 nan 8.270 nan 0.000 0.457 105 D N 2.741 123.134 120.400 -0.010 0.000 2.751 105 D HA -0.191 4.449 4.640 -0.000 0.000 0.233 105 D C 0.677 176.969 176.300 -0.013 0.000 1.149 105 D CA 1.968 55.961 54.000 -0.011 0.000 0.682 105 D CB -1.073 39.722 40.800 -0.009 0.000 1.068 105 D HN 1.143 nan 8.370 nan 0.000 0.429 106 G N -1.948 106.842 108.800 -0.016 0.000 2.147 106 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 106 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 106 G C 0.170 175.060 174.900 -0.017 0.000 1.005 106 G CA 0.272 45.361 45.100 -0.019 0.000 0.713 106 G HN 0.615 nan 8.290 nan 0.000 0.515 107 V N 1.438 121.343 119.914 -0.015 0.000 2.709 107 V HA 0.492 4.612 4.120 -0.000 0.000 0.308 107 V C 0.328 176.413 176.094 -0.015 0.000 1.062 107 V CA -1.316 60.976 62.300 -0.013 0.000 0.901 107 V CB 1.916 33.734 31.823 -0.009 0.000 1.003 107 V HN 0.196 nan 8.190 nan 0.000 0.425 108 I N 4.767 125.327 120.570 -0.016 0.000 2.483 108 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 108 I C 1.160 177.268 176.117 -0.014 0.000 1.112 108 I CA 0.664 61.953 61.300 -0.019 0.000 1.350 108 I CB 0.640 38.625 38.000 -0.025 0.000 1.419 108 I HN 0.375 nan 8.210 nan 0.000 0.523 109 V N 4.707 124.613 119.914 -0.013 0.000 2.725 109 V HA 0.055 4.175 4.120 -0.000 0.000 0.247 109 V C 0.718 176.804 176.094 -0.014 0.000 1.058 109 V CA 1.220 63.513 62.300 -0.011 0.000 1.080 109 V CB -0.125 31.693 31.823 -0.008 0.000 0.713 109 V HN 0.748 nan 8.190 nan 0.000 0.465 110 D N -0.766 119.624 120.400 -0.017 0.000 2.470 110 D HA 0.216 4.856 4.640 -0.000 0.000 0.233 110 D C 0.647 176.929 176.300 -0.031 0.000 1.372 110 D CA -0.436 53.549 54.000 -0.025 0.000 0.994 110 D CB 1.321 42.108 40.800 -0.021 0.000 1.377 110 D HN 0.016 nan 8.370 nan 0.000 0.586 111 R N 1.439 121.912 120.500 -0.045 0.000 2.341 111 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 111 R C 1.281 177.548 176.300 -0.055 0.000 1.082 111 R CA 0.911 56.980 56.100 -0.051 0.000 1.017 111 R CB 0.387 30.649 30.300 -0.064 0.000 0.860 111 R HN 0.222 nan 8.270 nan 0.000 0.473 112 R N -0.780 119.669 120.500 -0.086 0.000 2.509 112 R HA 0.223 4.563 4.340 -0.000 0.000 0.297 112 R C 0.130 176.431 176.300 0.002 0.000 0.951 112 R CA 0.422 56.444 56.100 -0.130 0.000 1.103 112 R CB 1.104 31.158 30.300 -0.410 0.000 1.283 112 R HN 0.089 nan 8.270 nan 0.000 0.534 113 A N 1.157 123.987 122.820 0.018 0.000 2.640 113 A HA -0.200 4.119 4.320 -0.000 0.000 0.300 113 A C 1.237 178.830 177.584 0.014 0.000 1.499 113 A CA 0.964 53.021 52.037 0.032 0.000 0.759 113 A CB -2.194 16.851 19.000 0.074 0.000 1.048 113 A HN 0.700 nan 8.150 nan 0.000 0.450 114 G N -0.918 107.876 108.800 -0.010 0.000 2.205 114 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.269 114 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.269 114 G C 0.675 175.573 174.900 -0.004 0.000 0.977 114 G CA 0.956 46.049 45.100 -0.011 0.000 0.652 114 G HN 2.192 nan 8.290 nan 0.000 0.539 115 R N -1.280 119.225 120.500 0.009 0.000 3.776 115 R HA -0.136 4.204 4.340 -0.000 0.000 0.312 115 R C 0.131 176.472 176.300 0.069 0.000 1.181 115 R CA 1.186 57.330 56.100 0.073 0.000 0.836 115 R CB -1.561 28.777 30.300 0.063 0.000 1.324 115 R HN 0.619 nan 8.270 nan 0.000 0.501 116 E N 0.423 120.645 120.200 0.038 0.000 2.413 116 E HA -0.013 4.337 4.350 -0.000 0.000 0.263 116 E C 0.609 177.203 176.600 -0.009 0.000 1.015 116 E CA 0.297 56.702 56.400 0.007 0.000 0.916 116 E CB 0.658 30.351 29.700 -0.012 0.000 0.947 116 E HN 0.329 nan 8.360 nan 0.000 0.440 117 N N 0.964 119.648 118.700 -0.027 0.000 2.445 117 N HA -0.032 4.708 4.740 -0.000 0.000 0.204 117 N C -0.137 175.322 175.510 -0.083 0.000 1.098 117 N CA -0.191 52.828 53.050 -0.051 0.000 0.859 117 N CB 0.486 38.958 38.487 -0.024 0.000 1.249 117 N HN 0.055 nan 8.380 nan 0.000 0.462 118 K N 0.212 120.574 120.400 -0.064 0.000 2.472 118 K HA 0.130 4.450 4.320 -0.000 0.000 0.280 118 K C 0.836 177.377 176.600 -0.099 0.000 1.028 118 K CA 1.341 57.589 56.287 -0.064 0.000 1.045 118 K CB 0.200 32.676 32.500 -0.040 0.000 0.902 118 K HN 0.336 nan 8.250 nan 0.000 0.478 119 G N 3.407 112.145 108.800 -0.103 0.000 2.284 119 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.247 119 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.247 119 G C 1.056 175.811 174.900 -0.242 0.000 1.012 119 G CA 0.359 45.380 45.100 -0.132 0.000 0.618 119 G HN 0.646 nan 8.290 nan 0.000 0.521 120 N N 0.936 119.453 118.700 -0.305 0.000 2.184 120 N HA -0.085 4.655 4.740 -0.000 0.000 0.190 120 N C 1.915 177.211 175.510 -0.356 0.000 1.011 120 N CA 1.627 54.370 53.050 -0.513 0.000 0.867 120 N CB -0.166 38.071 38.487 -0.416 0.000 0.993 120 N HN 0.541 nan 8.380 nan 0.000 0.433 121 E N 0.834 120.924 120.200 -0.183 0.000 2.072 121 E HA -0.096 4.253 4.350 -0.000 0.000 0.191 121 E C 1.632 178.187 176.600 -0.075 0.000 0.985 121 E CA 0.793 57.139 56.400 -0.089 0.000 0.801 121 E CB -0.087 29.584 29.700 -0.049 0.000 0.750 121 E HN 0.561 nan 8.360 nan 0.000 0.452 122 E N 0.170 120.306 120.200 -0.106 0.000 2.152 122 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 122 E C 2.264 178.750 176.600 -0.189 0.000 0.983 122 E CA 0.386 56.739 56.400 -0.078 0.000 0.818 122 E CB -0.037 29.662 29.700 -0.002 0.000 0.758 122 E HN 0.185 nan 8.360 nan 0.000 0.467 123 L N 0.893 121.924 121.223 -0.321 0.000 2.056 123 L HA -0.136 4.203 4.340 -0.000 0.000 0.207 123 L C 2.651 179.561 176.870 0.066 0.000 1.078 123 L CA 0.961 55.633 54.840 -0.280 0.000 0.749 123 L CB -0.589 41.240 42.059 -0.382 0.000 0.901 123 L HN 0.115 nan 8.230 nan 0.000 0.433 124 A N 0.493 123.397 122.820 0.140 0.000 1.859 124 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 124 A C 1.967 179.636 177.584 0.142 0.000 1.198 124 A CA 2.310 54.493 52.037 0.244 0.000 0.629 124 A CB -0.771 18.344 19.000 0.192 0.000 0.830 124 A HN 0.387 nan 8.150 nan 0.000 0.446 125 D N 0.030 120.480 120.400 0.083 0.000 2.106 125 D HA -0.139 4.501 4.640 -0.000 0.000 0.191 125 D C 2.185 178.545 176.300 0.100 0.000 0.997 125 D CA 1.872 55.922 54.000 0.083 0.000 0.834 125 D CB -0.707 40.132 40.800 0.065 0.000 0.956 125 D HN 0.456 nan 8.370 nan 0.000 0.448 126 A N 0.773 123.648 122.820 0.092 0.000 2.076 126 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 126 A C 2.118 179.772 177.584 0.117 0.000 1.160 126 A CA 1.316 53.429 52.037 0.126 0.000 0.653 126 A CB -0.778 18.323 19.000 0.168 0.000 0.801 126 A HN 0.505 nan 8.150 nan 0.000 0.455 127 I N -4.516 116.127 120.570 0.122 0.000 3.974 127 I HA 0.316 4.486 4.170 -0.000 0.000 0.334 127 I C -0.212 176.041 176.117 0.226 0.000 1.437 127 I CA -0.252 61.130 61.300 0.137 0.000 1.113 127 I CB 0.636 38.677 38.000 0.068 0.000 1.063 127 I HN -0.069 nan 8.210 nan 0.000 0.400 128 S N 3.632 119.442 115.700 0.183 0.000 2.411 128 S HA 0.720 5.190 4.470 -0.000 0.000 0.294 128 S C -0.288 174.419 174.600 0.179 0.000 1.115 128 S CA -0.488 57.821 58.200 0.183 0.000 1.071 128 S CB 0.684 63.963 63.200 0.132 0.000 0.967 128 S HN 0.455 nan 8.310 nan 0.000 0.488 129 L N 1.122 122.486 121.223 0.234 0.000 2.801 129 L HA 0.842 5.181 4.340 -0.000 0.000 0.264 129 L C -1.274 175.768 176.870 0.287 0.000 1.086 129 L CA -0.984 53.989 54.840 0.221 0.000 0.920 129 L CB 0.850 43.032 42.059 0.205 0.000 1.529 129 L HN 0.150 nan 8.230 nan 0.000 0.399 133 E N -0.039 120.155 120.200 -0.009 0.000 2.512 133 E HA 0.152 4.502 4.350 -0.000 0.000 0.195 133 E C -0.523 175.804 176.600 -0.456 0.000 1.083 133 E CA 0.414 56.653 56.400 -0.269 0.000 0.873 133 E CB 0.088 29.532 29.700 -0.426 0.000 0.897 133 E HN 0.343 nan 8.360 nan 0.000 0.514 134 Y N -0.181 120.098 120.300 -0.035 0.000 2.487 134 Y HA 0.244 4.794 4.550 -0.000 0.000 0.337 134 Y C 0.513 176.262 175.900 -0.252 0.000 1.076 134 Y CA -0.884 57.103 58.100 -0.188 0.000 1.115 134 Y CB 1.835 40.180 38.460 -0.192 0.000 1.235 134 Y HN -0.284 nan 8.280 nan 0.000 0.468 135 S N 2.393 117.886 115.700 -0.346 0.000 2.594 135 S HA 0.718 5.188 4.470 -0.000 0.000 0.296 135 S C -1.681 172.557 174.600 -0.603 0.000 1.124 135 S CA -0.587 57.434 58.200 -0.300 0.000 1.011 135 S CB 0.045 63.159 63.200 -0.144 0.000 1.016 135 S HN 0.402 nan 8.310 nan 0.000 0.485 136 F N 3.058 122.949 119.950 -0.099 0.000 2.449 136 F HA 0.666 5.193 4.527 -0.000 0.000 0.342 136 F C 0.438 176.182 175.800 -0.093 0.000 1.127 136 F CA -0.811 57.051 58.000 -0.230 0.000 0.975 136 F CB 1.620 40.245 39.000 -0.625 0.000 1.146 136 F HN 0.353 nan 8.300 nan 0.000 0.444 137 R N 2.252 122.795 120.500 0.072 0.000 2.393 137 R HA 0.740 5.080 4.340 -0.000 0.000 0.315 137 R C -1.387 174.972 176.300 0.097 0.000 0.952 137 R CA -1.042 55.104 56.100 0.078 0.000 0.842 137 R CB 1.733 32.055 30.300 0.037 0.000 1.163 137 R HN 0.453 nan 8.270 nan 0.000 0.450 138 V N 3.491 123.475 119.914 0.117 0.000 2.604 138 V HA 0.587 4.707 4.120 -0.000 0.000 0.305 138 V C -0.112 176.050 176.094 0.114 0.000 1.043 138 V CA -0.889 61.481 62.300 0.117 0.000 0.888 138 V CB 2.204 34.108 31.823 0.135 0.000 0.995 138 V HN 0.430 nan 8.190 nan 0.000 0.429 139 K N 1.852 122.315 120.400 0.105 0.000 2.469 139 K HA 0.626 4.946 4.320 -0.000 0.000 0.254 139 K C -0.863 175.808 176.600 0.119 0.000 0.939 139 K CA -0.296 56.049 56.287 0.096 0.000 0.812 139 K CB 2.384 34.919 32.500 0.058 0.000 1.301 139 K HN 0.806 nan 8.250 nan 0.000 0.433 140 S N 1.240 117.009 115.700 0.115 0.000 2.501 140 S HA 0.754 5.224 4.470 -0.000 0.000 0.301 140 S C 0.071 174.701 174.600 0.051 0.000 1.096 140 S CA -0.242 58.034 58.200 0.126 0.000 1.063 140 S CB 1.457 64.720 63.200 0.106 0.000 1.042 140 S HN 0.708 nan 8.310 nan 0.000 0.494 141 G N 1.928 110.749 108.800 0.034 0.000 3.134 141 G HA2 0.514 4.474 3.960 -0.000 0.000 0.158 141 G HA3 0.514 4.474 3.960 -0.000 0.000 0.158 141 G C -0.599 174.291 174.900 -0.016 0.000 1.334 141 G CA -0.493 44.607 45.100 -0.000 0.000 1.001 141 G HN 0.802 nan 8.290 nan 0.000 0.600 142 V N 1.558 121.452 119.914 -0.032 0.000 2.614 142 V HA 0.227 4.347 4.120 -0.000 0.000 0.291 142 V C 0.844 176.910 176.094 -0.047 0.000 1.049 142 V CA 0.395 62.679 62.300 -0.027 0.000 1.038 142 V CB 0.393 32.207 31.823 -0.016 0.000 0.980 142 V HN 0.974 nan 8.190 nan 0.000 0.481 143 E N 2.491 122.695 120.200 0.007 0.000 3.360 143 E HA -0.400 3.950 4.350 -0.000 0.000 0.397 143 E C 1.077 177.720 176.600 0.072 0.000 1.549 143 E CA 2.128 58.572 56.400 0.073 0.000 1.539 143 E CB -0.653 29.168 29.700 0.202 0.000 1.621 143 E HN 1.154 nan 8.360 nan 0.000 0.465 144 H N 0.973 120.082 119.070 0.065 0.000 2.548 144 H HA 0.346 4.902 4.556 -0.000 0.000 0.265 144 H C 0.706 176.134 175.328 0.165 0.000 0.969 144 H CA 0.043 56.163 56.048 0.121 0.000 1.155 144 H CB 0.018 29.837 29.762 0.096 0.000 1.394 144 H HN 0.030 nan 8.280 nan 0.000 0.570 145 R N 1.022 121.238 120.500 -0.473 0.000 2.643 145 R HA 0.513 4.853 4.340 -0.000 0.000 0.270 145 R C -0.566 175.728 176.300 -0.009 0.000 1.061 145 R CA 0.560 56.488 56.100 -0.286 0.000 1.107 145 R CB 0.733 30.862 30.300 -0.285 0.000 0.999 145 R HN 0.490 nan 8.270 nan 0.000 0.460 146 A N 0.547 123.377 122.820 0.018 0.000 2.566 146 A HA 0.728 5.048 4.320 -0.000 0.000 0.290 146 A C -1.874 175.732 177.584 0.037 0.000 1.071 146 A CA -0.400 51.678 52.037 0.068 0.000 0.658 146 A CB 1.560 20.627 19.000 0.111 0.000 1.285 146 A HN 0.717 nan 8.150 nan 0.000 0.427 147 A N -0.249 122.602 122.820 0.052 0.000 2.449 147 A HA 0.791 5.110 4.320 -0.000 0.000 0.302 147 A C -1.495 176.137 177.584 0.080 0.000 1.048 147 A CA -0.363 51.713 52.037 0.066 0.000 0.708 147 A CB 1.427 20.461 19.000 0.056 0.000 1.274 147 A HN 2.162 nan 8.150 nan 0.000 0.410 148 L N 2.283 123.581 121.223 0.125 0.000 2.362 148 L HA 0.814 5.154 4.340 -0.000 0.000 0.275 148 L C -1.455 175.532 176.870 0.195 0.000 0.998 148 L CA -0.400 54.527 54.840 0.146 0.000 0.820 148 L CB 2.081 44.215 42.059 0.125 0.000 1.270 148 L HN 0.451 nan 8.230 nan 0.000 0.415 149 V N 5.664 125.649 119.914 0.118 0.000 2.444 149 V HA 0.556 4.676 4.120 -0.000 0.000 0.294 149 V C -0.421 175.679 176.094 0.010 0.000 1.022 149 V CA -0.605 61.739 62.300 0.073 0.000 0.850 149 V CB 1.820 33.660 31.823 0.028 0.000 0.992 149 V HN 0.571 nan 8.190 nan 0.000 0.426 150 V N 4.050 123.964 119.914 0.001 0.000 2.547 150 V HA 0.825 4.945 4.120 -0.000 0.000 0.299 150 V C 0.114 176.130 176.094 -0.130 0.000 1.040 150 V CA -0.335 61.862 62.300 -0.171 0.000 0.913 150 V CB 2.078 33.838 31.823 -0.105 0.000 0.992 150 V HN 1.012 nan 8.190 nan 0.000 0.449 151 S N 1.860 117.448 115.700 -0.186 0.000 2.546 151 S HA 1.012 5.482 4.470 -0.000 0.000 0.274 151 S C -0.391 174.146 174.600 -0.105 0.000 1.121 151 S CA -0.026 58.114 58.200 -0.100 0.000 0.887 151 S CB 2.175 65.319 63.200 -0.094 0.000 1.094 151 S HN 1.923 nan 8.310 nan 0.000 0.474 152 G N 0.996 109.730 108.800 -0.110 0.000 2.359 152 G HA2 0.423 4.382 3.960 -0.000 0.000 0.293 152 G HA3 0.423 4.382 3.960 -0.000 0.000 0.293 152 G C -3.520 171.266 174.900 -0.191 0.000 1.300 152 G CA -0.601 44.300 45.100 -0.332 0.000 0.888 152 G HN 0.736 nan 8.290 nan 0.000 0.541 153 P HA 0.308 nan 4.420 nan 0.000 0.270 153 P C -0.353 176.998 177.300 0.084 0.000 1.223 153 P CA 0.648 63.697 63.100 -0.086 0.000 0.785 153 P CB 0.504 32.136 31.700 -0.113 0.000 0.923 154 D N -1.782 118.655 120.400 0.062 0.000 3.070 154 D HA -0.163 4.476 4.640 -0.000 0.000 0.220 154 D C 0.080 176.433 176.300 0.089 0.000 1.176 154 D CA 0.825 54.873 54.000 0.080 0.000 0.924 154 D CB -1.617 39.243 40.800 0.102 0.000 1.124 154 D HN 0.370 nan 8.370 nan 0.000 0.411 155 L N 0.292 121.571 121.223 0.094 0.000 2.559 155 L HA 0.097 4.437 4.340 -0.000 0.000 0.274 155 L C 0.956 177.848 176.870 0.036 0.000 1.205 155 L CA 0.753 55.639 54.840 0.077 0.000 0.907 155 L CB 0.635 42.734 42.059 0.067 0.000 1.153 155 L HN -0.029 nan 8.230 nan 0.000 0.490 156 S N 1.441 117.159 115.700 0.029 0.000 2.526 156 S HA 0.436 4.906 4.470 -0.000 0.000 0.293 156 S C -0.766 173.826 174.600 -0.014 0.000 1.092 156 S CA -0.997 57.208 58.200 0.008 0.000 0.980 156 S CB 1.462 64.673 63.200 0.018 0.000 1.048 156 S HN 0.703 nan 8.310 nan 0.000 0.483 160 G N 0.710 109.563 108.800 0.088 0.000 2.563 160 G HA2 0.475 4.435 3.960 -0.000 0.000 0.283 160 G HA3 0.475 4.435 3.960 -0.000 0.000 0.283 160 G C -0.990 173.995 174.900 0.142 0.000 1.309 160 G CA -0.245 44.913 45.100 0.095 0.000 1.022 160 G HN 0.704 nan 8.290 nan 0.000 0.501 161 D N -1.287 119.200 120.400 0.143 0.000 2.229 161 D HA 0.357 4.996 4.640 -0.000 0.000 0.249 161 D C 1.012 177.371 176.300 0.099 0.000 1.027 161 D CA -0.348 53.753 54.000 0.167 0.000 0.923 161 D CB 1.966 42.910 40.800 0.241 0.000 1.174 161 D HN 0.203 nan 8.370 nan 0.000 0.443 162 S N 0.108 115.837 115.700 0.047 0.000 2.406 162 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 162 S C 0.491 175.074 174.600 -0.028 0.000 1.030 162 S CA 0.185 58.375 58.200 -0.017 0.000 0.958 162 S CB 0.054 63.204 63.200 -0.084 0.000 0.811 162 S HN 0.416 nan 8.310 nan 0.000 0.489 163 D N 1.986 122.352 120.400 -0.057 0.000 2.412 163 D HA 0.103 4.743 4.640 -0.000 0.000 0.257 163 D C -1.969 174.280 176.300 -0.086 0.000 1.217 163 D CA -1.578 52.329 54.000 -0.154 0.000 0.897 163 D CB 1.541 42.136 40.800 -0.342 0.000 1.132 163 D HN 0.179 nan 8.370 nan 0.000 0.493 164 P HA 0.015 nan 4.420 nan 0.000 0.241 164 P C -0.290 177.111 177.300 0.168 0.000 1.191 164 P CA 0.415 63.559 63.100 0.074 0.000 0.771 164 P CB 0.219 31.937 31.700 0.029 0.000 0.929 165 H N -2.525 116.551 119.070 0.011 0.000 3.641 165 H HA -0.183 4.373 4.556 -0.000 0.000 0.193 165 H C 0.531 175.863 175.328 0.007 0.000 1.013 165 H CA 1.565 57.621 56.048 0.013 0.000 1.212 165 H CB -1.407 28.365 29.762 0.016 0.000 1.089 165 H HN 0.370 nan 8.280 nan 0.000 0.339 166 R N -0.435 120.108 120.500 0.072 0.000 2.692 166 R HA 0.528 4.868 4.340 -0.000 0.000 0.269 166 R C -1.225 175.083 176.300 0.013 0.000 1.030 166 R CA -1.078 55.045 56.100 0.038 0.000 0.882 166 R CB 1.425 31.752 30.300 0.045 0.000 1.250 166 R HN -0.063 nan 8.270 nan 0.000 0.465 167 E N 0.034 120.236 120.200 0.004 0.000 2.415 167 E HA 0.343 4.693 4.350 -0.000 0.000 0.262 167 E C 0.980 177.581 176.600 0.002 0.000 1.038 167 E CA 1.909 58.307 56.400 -0.003 0.000 0.921 167 E CB 0.678 30.375 29.700 -0.006 0.000 0.950 167 E HN 0.879 nan 8.360 nan 0.000 0.438 168 G N 1.514 110.314 108.800 -0.001 0.000 2.278 168 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.210 168 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.210 168 G C -0.045 174.856 174.900 0.001 0.000 1.000 168 G CA -0.217 44.883 45.100 0.000 0.000 0.635 168 G HN 0.329 nan 8.290 nan 0.000 0.495 169 L N 2.688 123.912 121.223 0.002 0.000 2.344 169 L HA 0.571 4.911 4.340 -0.000 0.000 0.272 169 L C -1.634 175.234 176.870 -0.004 0.000 1.035 169 L CA -2.439 52.403 54.840 0.003 0.000 0.807 169 L CB 1.699 43.766 42.059 0.013 0.000 1.237 169 L HN -0.031 nan 8.230 nan 0.000 0.442 170 P HA 0.198 nan 4.420 nan 0.000 0.274 170 P C -2.706 174.585 177.300 -0.016 0.000 1.256 170 P CA -1.725 61.367 63.100 -0.013 0.000 0.795 170 P CB -0.380 31.312 31.700 -0.013 0.000 1.038 171 P HA 0.088 nan 4.420 nan 0.000 0.267 171 P C -0.059 177.226 177.300 -0.024 0.000 1.205 171 P CA 0.530 63.609 63.100 -0.035 0.000 0.765 171 P CB 0.140 31.806 31.700 -0.055 0.000 0.828 172 E N 2.400 122.594 120.200 -0.011 0.000 2.373 172 E HA 0.080 4.430 4.350 -0.000 0.000 0.267 172 E C -0.095 176.500 176.600 -0.008 0.000 1.032 172 E CA -0.391 56.010 56.400 0.002 0.000 0.889 172 E CB 0.658 30.373 29.700 0.026 0.000 0.984 172 E HN 0.291 nan 8.360 nan 0.000 0.425 173 K N 2.190 122.587 120.400 -0.005 0.000 2.401 173 K HA 0.074 4.394 4.320 -0.000 0.000 0.278 173 K C 0.057 176.663 176.600 0.010 0.000 1.018 173 K CA -0.320 55.963 56.287 -0.007 0.000 0.981 173 K CB 0.390 32.888 32.500 -0.004 0.000 0.933 173 K HN 0.302 nan 8.250 nan 0.000 0.477 174 I N 3.850 124.428 120.570 0.012 0.000 2.683 174 I HA -0.009 4.161 4.170 -0.000 0.000 0.286 174 I C 0.672 176.812 176.117 0.038 0.000 1.175 174 I CA 0.679 62.003 61.300 0.039 0.000 1.429 174 I CB 0.146 38.178 38.000 0.053 0.000 1.371 174 I HN 0.536 nan 8.210 nan 0.000 0.569 175 R N 6.532 127.060 120.500 0.046 0.000 2.778 175 R HA 0.356 4.695 4.340 -0.000 0.000 0.277 175 R C -1.590 174.735 176.300 0.042 0.000 0.977 175 R CA -1.429 54.694 56.100 0.037 0.000 0.950 175 R CB 1.589 31.907 30.300 0.030 0.000 1.165 175 R HN 0.245 nan 8.270 nan 0.000 0.474 176 P HA -0.258 nan 4.420 nan 0.000 0.216 176 P C 0.210 177.527 177.300 0.029 0.000 1.167 176 P CA 2.049 65.168 63.100 0.031 0.000 0.914 176 P CB 0.310 32.025 31.700 0.025 0.000 0.793 177 T N -3.426 111.143 114.554 0.024 0.000 13.402 177 T HA -0.169 4.181 4.350 -0.000 0.000 0.413 177 T C -0.083 174.626 174.700 0.014 0.000 1.484 177 T CA 1.805 63.916 62.100 0.019 0.000 2.422 177 T CB -1.982 66.898 68.868 0.020 0.000 2.733 177 T HN 0.545 nan 8.240 nan 0.000 0.504 178 D N 1.184 121.593 120.400 0.015 0.000 2.579 178 D HA 0.578 5.218 4.640 -0.000 0.000 0.257 178 D C -2.816 173.493 176.300 0.015 0.000 1.176 178 D CA -1.676 52.331 54.000 0.012 0.000 0.914 178 D CB 0.967 41.772 40.800 0.009 0.000 1.431 178 D HN 0.140 nan 8.370 nan 0.000 0.454 179 P HA 0.029 nan 4.420 nan 0.000 0.242 179 P C 0.946 178.257 177.300 0.018 0.000 1.197 179 P CA 0.745 63.854 63.100 0.016 0.000 0.765 179 P CB 0.038 31.747 31.700 0.014 0.000 0.936 180 S N -1.469 114.241 115.700 0.017 0.000 2.522 180 S HA 0.047 4.517 4.470 -0.000 0.000 0.227 180 S C 1.937 176.552 174.600 0.025 0.000 0.986 180 S CA 0.828 59.039 58.200 0.019 0.000 0.929 180 S CB -1.237 61.971 63.200 0.014 0.000 0.769 180 S HN 0.191 nan 8.310 nan 0.000 0.529 181 G N 0.604 109.420 108.800 0.025 0.000 2.939 181 G HA2 0.115 4.075 3.960 -0.000 0.000 0.210 181 G HA3 0.115 4.075 3.960 -0.000 0.000 0.210 181 G C 0.690 175.611 174.900 0.036 0.000 1.160 181 G CA 0.204 45.324 45.100 0.032 0.000 0.770 181 G HN 0.468 nan 8.290 nan 0.000 0.543 182 D N 0.537 120.956 120.400 0.032 0.000 2.133 182 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 182 D C 2.453 178.773 176.300 0.033 0.000 0.997 182 D CA 0.902 54.920 54.000 0.030 0.000 0.840 182 D CB 0.104 40.920 40.800 0.027 0.000 0.947 182 D HN 0.156 nan 8.370 nan 0.000 0.452 183 R N 0.075 120.599 120.500 0.040 0.000 2.055 183 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 183 R C 2.101 178.416 176.300 0.025 0.000 1.143 183 R CA 1.743 57.869 56.100 0.045 0.000 0.945 183 R CB -0.978 29.364 30.300 0.070 0.000 0.841 183 R HN 0.077 nan 8.270 nan 0.000 0.429 184 T N 0.858 115.433 114.554 0.035 0.000 2.624 184 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 184 T C 1.808 176.530 174.700 0.037 0.000 1.041 184 T CA 1.993 64.112 62.100 0.032 0.000 1.159 184 T CB -0.812 68.097 68.868 0.068 0.000 0.863 184 T HN 0.449 nan 8.240 nan 0.000 0.434 185 A N 1.321 124.170 122.820 0.049 0.000 1.873 185 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 185 A C 2.260 179.857 177.584 0.020 0.000 1.193 185 A CA 2.148 54.211 52.037 0.044 0.000 0.629 185 A CB -0.831 18.193 19.000 0.040 0.000 0.826 185 A HN 0.595 nan 8.150 nan 0.000 0.447 186 E N -0.415 119.792 120.200 0.012 0.000 2.085 186 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 186 E C 0.674 177.268 176.600 -0.011 0.000 0.994 186 E CA 0.833 57.236 56.400 0.005 0.000 0.801 186 E CB -0.164 29.544 29.700 0.013 0.000 0.743 186 E HN 0.394 nan 8.360 nan 0.000 0.453 190 A N 0.126 122.919 122.820 -0.045 0.000 2.021 190 A HA 0.024 4.343 4.320 -0.000 0.000 0.216 190 A C 1.868 179.390 177.584 -0.104 0.000 1.163 190 A CA 0.945 52.948 52.037 -0.056 0.000 0.676 190 A CB -0.465 18.524 19.000 -0.018 0.000 0.818 190 A HN 0.332 nan 8.150 nan 0.000 0.453 191 Y N 0.138 120.276 120.300 -0.270 0.000 2.220 191 Y HA -0.069 4.481 4.550 -0.000 0.000 0.291 191 Y C 1.768 177.451 175.900 -0.362 0.000 1.129 191 Y CA 1.178 58.984 58.100 -0.490 0.000 1.161 191 Y CB -0.270 37.643 38.460 -0.911 0.000 0.997 191 Y HN 0.163 nan 8.280 nan 0.000 0.522 192 L N 0.908 121.876 121.223 -0.425 0.000 2.079 192 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 192 L C 2.418 179.060 176.870 -0.380 0.000 1.081 192 L CA 1.647 56.213 54.840 -0.457 0.000 0.752 192 L CB -1.248 40.663 42.059 -0.246 0.000 0.896 192 L HN 0.284 nan 8.230 nan 0.000 0.433 193 E N -0.505 119.535 120.200 -0.267 0.000 2.031 193 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 193 E C 2.078 178.541 176.600 -0.229 0.000 0.994 193 E CA 1.231 57.512 56.400 -0.197 0.000 0.800 193 E CB -0.008 29.614 29.700 -0.130 0.000 0.752 193 E HN 0.458 nan 8.360 nan 0.000 0.447 194 E N 0.947 120.984 120.200 -0.273 0.000 2.049 194 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 194 E C 1.879 178.301 176.600 -0.297 0.000 1.007 194 E CA 1.897 58.147 56.400 -0.249 0.000 0.809 194 E CB -0.419 29.139 29.700 -0.236 0.000 0.749 194 E HN 0.194 nan 8.360 nan 0.000 0.450 195 A N 0.264 122.772 122.820 -0.521 0.000 1.978 195 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 195 A C 2.240 179.673 177.584 -0.252 0.000 1.170 195 A CA 1.839 53.610 52.037 -0.443 0.000 0.636 195 A CB -0.633 17.942 19.000 -0.708 0.000 0.810 195 A HN 0.246 nan 8.150 nan 0.000 0.448 196 R N 0.422 120.775 120.500 -0.244 0.000 2.083 196 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 196 R C 2.481 178.726 176.300 -0.092 0.000 1.137 196 R CA 2.171 58.181 56.100 -0.150 0.000 0.951 196 R CB -0.382 29.832 30.300 -0.143 0.000 0.851 196 R HN 0.722 nan 8.270 nan 0.000 0.434 197 R N -0.009 120.437 120.500 -0.090 0.000 2.062 197 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 197 R C 2.231 178.516 176.300 -0.025 0.000 1.136 197 R CA 1.901 57.970 56.100 -0.052 0.000 0.948 197 R CB -0.878 29.392 30.300 -0.050 0.000 0.845 197 R HN 0.244 nan 8.270 nan 0.000 0.430 198 I N 1.166 121.718 120.570 -0.030 0.000 2.118 198 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 198 I C 2.323 178.478 176.117 0.062 0.000 1.070 198 I CA 1.129 62.441 61.300 0.019 0.000 1.327 198 I CB -0.370 37.639 38.000 0.015 0.000 1.034 198 I HN 0.148 nan 8.210 nan 0.000 0.405 199 L N 0.295 121.534 121.223 0.027 0.000 2.013 199 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 199 L C 2.658 179.567 176.870 0.065 0.000 1.073 199 L CA 1.810 56.683 54.840 0.055 0.000 0.753 199 L CB -0.986 41.097 42.059 0.040 0.000 0.890 199 L HN 0.116 nan 8.230 nan 0.000 0.432 200 S N -1.246 114.472 115.700 0.030 0.000 2.442 200 S HA -0.157 4.313 4.470 -0.000 0.000 0.236 200 S C 1.501 176.122 174.600 0.036 0.000 1.007 200 S CA 1.146 59.361 58.200 0.024 0.000 0.965 200 S CB -0.164 63.036 63.200 -0.000 0.000 0.773 200 S HN 0.450 nan 8.310 nan 0.000 0.504 201 D N -0.508 119.921 120.400 0.049 0.000 2.389 201 D HA 0.049 4.689 4.640 -0.000 0.000 0.206 201 D C 0.390 176.719 176.300 0.049 0.000 1.055 201 D CA 0.022 54.042 54.000 0.035 0.000 0.856 201 D CB 0.061 40.869 40.800 0.014 0.000 0.957 201 D HN 0.337 nan 8.370 nan 0.000 0.509 202 H N 1.148 120.216 119.070 -0.003 0.000 2.815 202 H HA 0.023 4.578 4.556 -0.000 0.000 0.350 202 H C 1.463 176.786 175.328 -0.008 0.000 1.080 202 H CA 0.431 56.477 56.048 -0.003 0.000 1.433 202 H CB 1.049 30.812 29.762 0.002 0.000 1.432 202 H HN 0.028 nan 8.280 nan 0.000 0.592 203 R N 2.796 123.220 120.500 -0.126 0.000 2.120 203 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 203 R C 1.760 178.120 176.300 0.100 0.000 1.123 203 R CA 1.473 57.562 56.100 -0.019 0.000 0.975 203 R CB -0.784 29.463 30.300 -0.088 0.000 0.866 203 R HN 0.281 nan 8.270 nan 0.000 0.446 204 V N 1.984 122.067 119.914 0.281 0.000 2.380 204 V HA -0.260 3.859 4.120 -0.000 0.000 0.251 204 V C 1.643 177.778 176.094 0.068 0.000 1.063 204 V CA 2.131 64.518 62.300 0.145 0.000 1.055 204 V CB -0.658 31.215 31.823 0.084 0.000 0.657 204 V HN 0.456 nan 8.190 nan 0.000 0.455 205 N N -0.296 118.456 118.700 0.087 0.000 2.333 205 N HA -0.044 4.696 4.740 -0.000 0.000 0.178 205 N C 1.820 177.350 175.510 0.033 0.000 1.018 205 N CA 0.844 53.920 53.050 0.043 0.000 0.882 205 N CB -0.143 38.372 38.487 0.047 0.000 0.984 205 N HN 0.491 nan 8.380 nan 0.000 0.434 206 K N 0.825 121.247 120.400 0.037 0.000 2.148 206 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 206 K C 1.543 178.151 176.600 0.012 0.000 1.050 206 K CA 0.646 56.944 56.287 0.018 0.000 0.942 206 K CB 0.134 32.639 32.500 0.009 0.000 0.724 206 K HN 0.109 nan 8.250 nan 0.000 0.446 207 E N 1.017 121.227 120.200 0.016 0.000 2.058 207 E HA -0.192 4.157 4.350 -0.000 0.000 0.194 207 E C 2.032 178.636 176.600 0.006 0.000 0.997 207 E CA 1.310 57.716 56.400 0.010 0.000 0.801 207 E CB -0.023 29.685 29.700 0.013 0.000 0.746 207 E HN 0.252 nan 8.360 nan 0.000 0.450 208 R N 0.096 120.600 120.500 0.006 0.000 2.073 208 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 208 R C 2.520 178.821 176.300 0.002 0.000 1.134 208 R CA 1.384 57.484 56.100 0.001 0.000 0.952 208 R CB -0.375 29.924 30.300 -0.002 0.000 0.850 208 R HN 0.049 nan 8.270 nan 0.000 0.433 209 V N 1.612 121.529 119.914 0.004 0.000 2.343 209 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 209 V C 2.232 178.326 176.094 0.001 0.000 1.051 209 V CA 1.610 63.912 62.300 0.002 0.000 1.036 209 V CB -0.433 31.392 31.823 0.003 0.000 0.654 209 V HN 0.213 nan 8.190 nan 0.000 0.451 210 K N 0.831 121.232 120.400 0.001 0.000 2.009 210 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 210 K C 1.644 178.244 176.600 -0.001 0.000 1.049 210 K CA 1.447 57.734 56.287 -0.000 0.000 0.929 210 K CB -0.881 31.619 32.500 -0.001 0.000 0.714 210 K HN 0.463 nan 8.250 nan 0.000 0.440 211 N N 0.175 118.875 118.700 -0.001 0.000 2.515 211 N HA 0.009 4.749 4.740 -0.000 0.000 0.191 211 N C 0.742 176.251 175.510 -0.001 0.000 1.182 211 N CA 0.917 53.966 53.050 -0.001 0.000 0.879 211 N CB 0.101 38.587 38.487 -0.002 0.000 0.984 211 N HN 0.423 nan 8.380 nan 0.000 0.453 212 G N 0.643 109.442 108.800 -0.001 0.000 2.160 212 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.251 212 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.251 212 G C 0.048 174.948 174.900 -0.001 0.000 1.008 212 G CA -0.085 45.014 45.100 -0.001 0.000 0.724 212 G HN 0.296 nan 8.290 nan 0.000 0.514 213 R N -0.740 119.759 120.500 -0.002 0.000 2.596 213 R HA 0.613 4.953 4.340 -0.000 0.000 0.267 213 R C 0.472 176.771 176.300 -0.001 0.000 1.026 213 R CA -0.886 55.212 56.100 -0.002 0.000 1.087 213 R CB 0.896 31.193 30.300 -0.005 0.000 1.132 213 R HN 0.203 nan 8.270 nan 0.000 0.531 214 L N 3.882 125.104 121.223 -0.001 0.000 2.319 214 L HA 0.239 4.579 4.340 -0.000 0.000 0.280 214 L C -1.818 175.055 176.870 0.005 0.000 1.099 214 L CA -1.751 53.090 54.840 0.002 0.000 0.828 214 L CB 0.804 42.865 42.059 0.003 0.000 1.150 214 L HN 0.248 nan 8.230 nan 0.000 0.442 215 P HA 0.141 nan 4.420 nan 0.000 0.276 215 P C -0.279 177.041 177.300 0.033 0.000 1.244 215 P CA -0.447 62.661 63.100 0.013 0.000 0.801 215 P CB 1.010 32.720 31.700 0.017 0.000 1.006 216 G N 1.533 110.363 108.800 0.049 0.000 2.741 216 G HA2 0.208 4.168 3.960 -0.000 0.000 0.336 216 G HA3 0.208 4.168 3.960 -0.000 0.000 0.336 216 G C 0.350 175.350 174.900 0.166 0.000 1.022 216 G CA -0.470 44.717 45.100 0.146 0.000 1.193 216 G HN 0.577 nan 8.290 nan 0.000 0.455 217 N N 0.747 119.502 118.700 0.091 0.000 2.235 217 N HA 0.111 4.851 4.740 -0.000 0.000 0.231 217 N C -0.339 175.174 175.510 0.005 0.000 1.177 217 N CA -0.301 52.780 53.050 0.050 0.000 0.874 217 N CB 1.013 39.514 38.487 0.023 0.000 1.097 217 N HN 0.270 nan 8.380 nan 0.000 0.518 218 E N 0.647 120.849 120.200 0.003 0.000 2.275 218 E HA 0.254 4.604 4.350 -0.000 0.000 0.270 218 E C -1.485 175.031 176.600 -0.140 0.000 0.882 218 E CA -0.732 55.624 56.400 -0.074 0.000 0.758 218 E CB 2.671 32.332 29.700 -0.065 0.000 1.195 218 E HN 0.128 nan 8.360 nan 0.000 0.419 219 L N 4.637 125.712 121.223 -0.246 0.000 2.268 219 L HA 0.258 4.598 4.340 -0.000 0.000 0.289 219 L C -1.044 175.679 176.870 -0.245 0.000 1.064 219 L CA -0.445 54.180 54.840 -0.358 0.000 0.824 219 L CB 0.220 42.028 42.059 -0.419 0.000 1.202 219 L HN 0.341 nan 8.230 nan 0.000 0.433 220 L N 6.474 127.580 121.223 -0.195 0.000 2.283 220 L HA 0.349 4.689 4.340 -0.000 0.000 0.287 220 L C -0.101 176.689 176.870 -0.132 0.000 1.073 220 L CA 0.072 54.825 54.840 -0.144 0.000 0.822 220 L CB 1.228 43.221 42.059 -0.108 0.000 1.186 220 L HN 0.456 nan 8.230 nan 0.000 0.436 221 V N 3.503 123.331 119.914 -0.143 0.000 2.612 221 V HA 0.888 5.008 4.120 -0.000 0.000 0.301 221 V C -0.163 175.968 176.094 0.061 0.000 1.046 221 V CA -0.704 61.538 62.300 -0.097 0.000 0.946 221 V CB 1.624 33.204 31.823 -0.404 0.000 1.003 221 V HN 0.908 nan 8.190 nan 0.000 0.459 222 R N 1.410 122.038 120.500 0.213 0.000 2.795 222 R HA 0.623 4.963 4.340 -0.000 0.000 0.268 222 R C -0.286 176.175 176.300 0.267 0.000 1.041 222 R CA -0.111 56.135 56.100 0.243 0.000 0.927 222 R CB 1.159 31.538 30.300 0.132 0.000 1.235 222 R HN 0.966 nan 8.270 nan 0.000 0.463 223 S N -1.077 114.726 115.700 0.172 0.000 3.628 223 S HA -0.192 4.278 4.470 -0.000 0.000 0.373 223 S C 0.164 174.724 174.600 -0.067 0.000 0.968 223 S CA 0.668 58.908 58.200 0.067 0.000 1.215 223 S CB -1.830 61.413 63.200 0.071 0.000 0.912 223 S HN 0.907 nan 8.310 nan 0.000 0.495 224 A N 0.764 123.473 122.820 -0.186 0.000 2.546 224 A HA 0.540 4.860 4.320 -0.000 0.000 0.243 224 A C 0.912 178.294 177.584 -0.337 0.000 1.063 224 A CA 0.601 52.280 52.037 -0.596 0.000 0.757 224 A CB 0.302 18.933 19.000 -0.615 0.000 0.991 224 A HN 1.330 nan 8.150 nan 0.000 0.503 225 G N 1.664 110.253 108.800 -0.352 0.000 2.701 225 G HA2 0.506 4.465 3.960 -0.000 0.000 0.300 225 G HA3 0.506 4.465 3.960 -0.000 0.000 0.300 225 G C -0.859 173.928 174.900 -0.187 0.000 1.410 225 G CA -0.627 44.348 45.100 -0.209 0.000 1.014 225 G HN 0.743 nan 8.290 nan 0.000 0.509 226 K N 1.943 122.266 120.400 -0.129 0.000 2.183 226 K HA 0.472 4.791 4.320 -0.000 0.000 0.274 226 K C -0.023 176.540 176.600 -0.061 0.000 1.009 226 K CA -0.517 55.717 56.287 -0.089 0.000 0.888 226 K CB 1.535 33.998 32.500 -0.061 0.000 1.078 226 K HN 0.244 nan 8.250 nan 0.000 0.459 227 V N 7.090 126.978 119.914 -0.042 0.000 2.479 227 V HA 0.096 4.216 4.120 -0.000 0.000 0.281 227 V C -1.896 174.208 176.094 0.016 0.000 1.031 227 V CA -1.193 61.099 62.300 -0.013 0.000 1.038 227 V CB 0.459 32.279 31.823 -0.005 0.000 0.981 227 V HN 0.795 nan 8.190 nan 0.000 0.478 228 P HA 0.334 nan 4.420 nan 0.000 0.323 228 P C 0.930 178.301 177.300 0.120 0.000 1.309 228 P CA -0.110 63.031 63.100 0.069 0.000 0.739 228 P CB 0.645 32.385 31.700 0.068 0.000 1.454 229 A N -0.464 122.447 122.820 0.151 0.000 1.884 229 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 229 A C 0.821 178.544 177.584 0.231 0.000 1.197 229 A CA 1.508 53.656 52.037 0.185 0.000 0.637 229 A CB -2.009 17.118 19.000 0.210 0.000 0.827 229 A HN 0.544 nan 8.150 nan 0.000 0.450 230 I N 0.195 120.994 120.570 0.382 0.000 3.017 230 I HA -0.180 3.989 4.170 -0.000 0.000 0.126 230 I C -2.385 173.809 176.117 0.128 0.000 0.915 230 I CA 0.066 61.493 61.300 0.212 0.000 2.774 230 I CB -0.956 37.098 38.000 0.090 0.000 0.800 230 I HN 0.190 nan 8.210 nan 0.000 0.349 231 P HA 0.141 nan 4.420 nan 0.000 0.271 231 P C 0.161 177.544 177.300 0.139 0.000 1.216 231 P CA -0.212 62.946 63.100 0.097 0.000 0.776 231 P CB 0.917 32.637 31.700 0.034 0.000 0.881 232 S N 1.589 117.351 115.700 0.102 0.000 2.525 232 S HA -0.143 4.327 4.470 -0.000 0.000 0.282 232 S C 0.974 175.692 174.600 0.195 0.000 1.324 232 S CA -0.184 58.093 58.200 0.130 0.000 1.025 232 S CB -0.292 62.962 63.200 0.089 0.000 0.820 232 S HN 0.434 nan 8.310 nan 0.000 0.514 233 F N 2.906 122.914 119.950 0.098 0.000 2.102 233 F HA -0.119 4.407 4.527 -0.000 0.000 0.298 233 F C 2.458 178.263 175.800 0.010 0.000 1.105 233 F CA 2.402 60.457 58.000 0.091 0.000 1.239 233 F CB -1.090 37.946 39.000 0.060 0.000 0.991 233 F HN 0.689 nan 8.300 nan 0.000 0.474 234 T N 0.361 114.994 114.554 0.131 0.000 2.580 234 T HA -0.265 4.084 4.350 -0.000 0.000 0.265 234 T C 1.700 176.350 174.700 -0.083 0.000 1.063 234 T CA 1.971 64.080 62.100 0.015 0.000 1.170 234 T CB -0.563 68.354 68.868 0.081 0.000 0.863 234 T HN 0.368 nan 8.240 nan 0.000 0.418 235 E N 0.613 120.791 120.200 -0.037 0.000 2.095 235 E HA -0.296 4.054 4.350 -0.000 0.000 0.212 235 E C 2.288 178.803 176.600 -0.141 0.000 1.044 235 E CA 1.786 58.151 56.400 -0.058 0.000 0.857 235 E CB -0.203 29.489 29.700 -0.014 0.000 0.764 235 E HN 0.199 nan 8.360 nan 0.000 0.462 236 K N 0.861 121.127 120.400 -0.224 0.000 2.025 236 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 236 K C 0.855 177.195 176.600 -0.434 0.000 1.049 236 K CA 1.814 57.876 56.287 -0.375 0.000 0.933 236 K CB 0.012 32.131 32.500 -0.635 0.000 0.714 236 K HN 0.098 nan 8.250 nan 0.000 0.438 237 N N 0.102 118.465 118.700 -0.563 0.000 2.177 237 N HA 0.101 4.840 4.740 -0.000 0.000 0.218 237 N C -1.025 174.267 175.510 -0.364 0.000 1.182 237 N CA -0.274 52.428 53.050 -0.579 0.000 0.882 237 N CB 0.549 38.417 38.487 -1.031 0.000 1.052 237 N HN 0.157 nan 8.380 nan 0.000 0.519 241 G N 1.645 110.578 108.800 0.222 0.000 2.415 241 G HA2 0.791 4.750 3.960 -0.000 0.000 0.327 241 G HA3 0.791 4.750 3.960 -0.000 0.000 0.327 241 G C -1.228 173.632 174.900 -0.067 0.000 1.182 241 G CA -0.480 44.546 45.100 -0.124 0.000 0.924 241 G HN 0.563 nan 8.290 nan 0.000 0.470 242 A N 0.718 123.456 122.820 -0.137 0.000 2.401 242 A HA 0.695 5.014 4.320 -0.000 0.000 0.310 242 A C -0.658 176.853 177.584 -0.121 0.000 1.075 242 A CA -0.539 51.385 52.037 -0.189 0.000 0.746 242 A CB 1.403 20.086 19.000 -0.530 0.000 1.277 242 A HN 0.940 nan 8.150 nan 0.000 0.425 243 c N 1.556 120.135 118.600 -0.035 0.000 2.319 243 c HA 0.560 5.129 4.570 -0.000 0.000 0.323 243 c C 0.127 174.226 174.090 0.016 0.000 1.277 243 c CA -0.631 55.674 56.329 -0.040 0.000 1.517 243 c CB 0.569 43.044 42.510 -0.059 0.000 2.206 243 c HN 0.572 nan 8.230 nan 0.000 0.486 244 V N 4.703 124.593 119.914 -0.041 0.000 2.258 244 V HA 0.355 4.475 4.120 -0.000 0.000 0.258 244 V C -0.060 176.018 176.094 -0.027 0.000 1.121 244 V CA 0.114 62.405 62.300 -0.015 0.000 0.942 244 V CB 0.322 32.104 31.823 -0.067 0.000 1.170 244 V HN 0.733 nan 8.190 nan 0.000 0.487 245 V N 3.168 123.064 119.914 -0.030 0.000 2.638 245 V HA 0.793 4.913 4.120 -0.000 0.000 0.306 245 V C 0.457 176.508 176.094 -0.071 0.000 1.052 245 V CA -0.439 61.816 62.300 -0.075 0.000 0.885 245 V CB 2.255 33.993 31.823 -0.141 0.000 0.999 245 V HN 0.728 nan 8.190 nan 0.000 0.424 246 G N 2.143 110.904 108.800 -0.063 0.000 2.470 246 G HA2 0.669 4.629 3.960 -0.000 0.000 0.320 246 G HA3 0.669 4.629 3.960 -0.000 0.000 0.320 246 G C -0.492 174.365 174.900 -0.072 0.000 1.245 246 G CA -0.042 45.025 45.100 -0.054 0.000 0.935 246 G HN 1.563 nan 8.290 nan 0.000 0.476 247 S N 2.504 118.159 115.700 -0.075 0.000 3.148 247 S HA 0.048 4.518 4.470 -0.000 0.000 0.237 247 S C -2.670 171.869 174.600 -0.101 0.000 0.435 247 S CA -0.305 57.856 58.200 -0.065 0.000 0.566 247 S CB 0.369 63.500 63.200 -0.114 0.000 0.702 247 S HN 0.269 nan 8.310 nan 0.000 0.710 248 P HA -0.014 nan 4.420 nan 0.000 0.218 248 P C 1.792 179.076 177.300 -0.027 0.000 1.149 248 P CA 1.561 64.650 63.100 -0.019 0.000 0.817 248 P CB -0.190 31.519 31.700 0.015 0.000 0.785 249 W N -0.512 120.699 121.300 -0.148 0.000 2.453 249 W HA 0.051 4.711 4.660 -0.000 0.000 0.289 249 W C 1.409 177.849 176.519 -0.133 0.000 1.215 249 W CA 0.334 57.555 57.345 -0.207 0.000 1.297 249 W CB -1.486 27.764 29.460 -0.351 0.000 1.113 249 W HN -0.107 nan 8.180 nan 0.000 0.551 250 L N 1.498 122.068 121.223 -1.088 0.000 2.056 250 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 250 L C 3.045 179.661 176.870 -0.424 0.000 1.078 250 L CA 1.767 56.044 54.840 -0.937 0.000 0.749 250 L CB -0.646 40.812 42.059 -1.002 0.000 0.901 250 L HN -0.096 nan 8.230 nan 0.000 0.433 251 K N -0.070 120.146 120.400 -0.307 0.000 2.032 251 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 251 K C 1.938 178.452 176.600 -0.142 0.000 1.048 251 K CA 1.675 57.853 56.287 -0.181 0.000 0.927 251 K CB -0.380 32.039 32.500 -0.136 0.000 0.712 251 K HN 0.385 nan 8.250 nan 0.000 0.441 252 G N 1.723 110.450 108.800 -0.123 0.000 2.446 252 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 252 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 252 G C 1.423 176.289 174.900 -0.055 0.000 1.168 252 G CA 0.920 45.979 45.100 -0.070 0.000 0.771 252 G HN 0.341 nan 8.290 nan 0.000 0.551 253 L N 0.710 121.896 121.223 -0.062 0.000 2.027 253 L HA 0.008 4.347 4.340 -0.000 0.000 0.206 253 L C 2.774 179.596 176.870 -0.080 0.000 1.074 253 L CA 1.543 56.361 54.840 -0.036 0.000 0.745 253 L CB -1.095 40.964 42.059 -0.001 0.000 0.898 253 L HN 0.247 nan 8.230 nan 0.000 0.433 254 c N 0.010 118.541 118.600 -0.115 0.000 2.398 254 c HA -0.195 4.375 4.570 -0.000 0.000 0.276 254 c C 2.850 176.894 174.090 -0.077 0.000 1.222 254 c CA 1.309 57.576 56.329 -0.103 0.000 1.746 254 c CB -1.104 41.336 42.510 -0.117 0.000 2.039 254 c HN 0.537 nan 8.230 nan 0.000 0.470 255 R N -0.092 120.365 120.500 -0.073 0.000 2.120 255 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 255 R C 2.018 178.297 176.300 -0.035 0.000 1.123 255 R CA 0.974 57.042 56.100 -0.053 0.000 0.975 255 R CB -0.448 29.818 30.300 -0.057 0.000 0.866 255 R HN 0.464 nan 8.270 nan 0.000 0.446 256 L N 0.890 122.089 121.223 -0.039 0.000 2.017 256 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 256 L C 1.523 178.374 176.870 -0.033 0.000 1.073 256 L CA 1.796 56.617 54.840 -0.031 0.000 0.745 256 L CB -0.208 41.832 42.059 -0.031 0.000 0.894 256 L HN 0.124 nan 8.230 nan 0.000 0.432 257 L N -0.793 120.400 121.223 -0.051 0.000 2.599 257 L HA 0.124 4.464 4.340 -0.000 0.000 0.230 257 L C 0.816 177.728 176.870 0.070 0.000 1.141 257 L CA -0.245 54.590 54.840 -0.008 0.000 0.877 257 L CB -0.643 41.390 42.059 -0.042 0.000 1.009 257 L HN 0.289 nan 8.230 nan 0.000 0.447 261 V N -1.823 117.951 119.914 -0.234 0.000 2.628 261 V HA 0.914 5.034 4.120 -0.000 0.000 0.306 261 V C -1.029 174.813 176.094 -0.419 0.000 1.045 261 V CA -0.584 61.621 62.300 -0.158 0.000 0.905 261 V CB 1.511 33.252 31.823 -0.136 0.000 0.997 261 V HN 0.395 nan 8.190 nan 0.000 0.436 262 F N 1.755 121.647 119.950 -0.096 0.000 2.556 262 F HA 0.569 5.096 4.527 -0.000 0.000 0.314 262 F C 0.787 176.543 175.800 -0.074 0.000 1.106 262 F CA -0.730 57.223 58.000 -0.078 0.000 0.911 262 F CB 2.112 41.061 39.000 -0.085 0.000 1.190 262 F HN 0.587 nan 8.300 nan 0.000 0.448 263 D N 0.634 121.078 120.400 0.074 0.000 2.355 263 D HA 0.029 4.669 4.640 -0.000 0.000 0.233 263 D C 0.334 176.652 176.300 0.030 0.000 0.997 263 D CA 1.396 55.411 54.000 0.026 0.000 0.920 263 D CB 0.532 41.325 40.800 -0.012 0.000 1.063 263 D HN 0.258 nan 8.370 nan 0.000 0.465 264 V N 1.715 121.648 119.914 0.031 0.000 6.104 264 V HA -0.189 3.931 4.120 -0.000 0.000 0.260 264 V C -2.277 173.810 176.094 -0.010 0.000 0.610 264 V CA -0.006 62.301 62.300 0.013 0.000 0.645 264 V CB -1.880 29.950 31.823 0.012 0.000 0.494 264 V HN 0.241 nan 8.190 nan 0.000 0.545 265 P HA 0.771 nan 4.420 nan 0.000 0.332 265 P C 0.340 177.615 177.300 -0.042 0.000 1.298 265 P CA 0.384 63.464 63.100 -0.032 0.000 0.755 265 P CB 0.949 32.634 31.700 -0.026 0.000 1.465 266 G N -2.086 106.683 108.800 -0.051 0.000 2.563 266 G HA2 0.650 4.610 3.960 -0.000 0.000 0.302 266 G HA3 0.650 4.610 3.960 -0.000 0.000 0.302 266 G C -1.558 173.317 174.900 -0.041 0.000 1.301 266 G CA -0.543 44.525 45.100 -0.054 0.000 0.965 266 G HN 0.562 nan 8.290 nan 0.000 0.480 274 N N 1.903 120.340 118.700 -0.439 0.000 3.298 274 N HA 0.357 5.096 4.740 -0.000 0.000 0.292 274 N C 0.349 175.738 175.510 -0.202 0.000 1.271 274 N CA -0.126 52.770 53.050 -0.257 0.000 1.184 274 N CB -0.618 37.789 38.487 -0.134 0.000 1.452 274 N HN 0.600 nan 8.380 nan 0.000 0.534 275 Y N 0.377 120.670 120.300 -0.013 0.000 2.206 275 Y HA 0.001 4.551 4.550 -0.000 0.000 0.292 275 Y C 2.361 178.244 175.900 -0.029 0.000 1.123 275 Y CA 0.286 58.374 58.100 -0.020 0.000 1.142 275 Y CB 0.074 38.525 38.460 -0.015 0.000 1.006 275 Y HN 0.264 nan 8.280 nan 0.000 0.518 276 R N 0.233 120.808 120.500 0.125 0.000 2.133 276 R HA -0.237 4.103 4.340 -0.000 0.000 0.245 276 R C 2.520 178.828 176.300 0.014 0.000 1.137 276 R CA 1.764 57.892 56.100 0.046 0.000 0.947 276 R CB -1.032 29.282 30.300 0.022 0.000 0.865 276 R HN 0.504 nan 8.270 nan 0.000 0.437 277 G N 0.849 109.649 108.800 0.001 0.000 2.418 277 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.217 277 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.217 277 G C 1.153 176.044 174.900 -0.015 0.000 1.158 277 G CA 0.749 45.841 45.100 -0.013 0.000 0.771 277 G HN 0.291 nan 8.290 nan 0.000 0.545 278 K N -0.102 120.301 120.400 0.004 0.000 2.097 278 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 278 K C 2.346 178.930 176.600 -0.027 0.000 1.049 278 K CA 0.721 57.006 56.287 -0.003 0.000 0.933 278 K CB -0.166 32.356 32.500 0.037 0.000 0.717 278 K HN 0.227 nan 8.250 nan 0.000 0.442 279 I N 1.612 122.174 120.570 -0.013 0.000 2.353 279 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 279 I C 2.067 178.149 176.117 -0.058 0.000 1.119 279 I CA 1.356 62.631 61.300 -0.041 0.000 1.417 279 I CB -0.893 37.088 38.000 -0.033 0.000 1.078 279 I HN 0.214 nan 8.210 nan 0.000 0.421 280 E N 0.602 120.773 120.200 -0.048 0.000 2.107 280 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 280 E C 2.093 178.646 176.600 -0.078 0.000 0.982 280 E CA 0.981 57.347 56.400 -0.056 0.000 0.809 280 E CB 0.071 29.745 29.700 -0.042 0.000 0.756 280 E HN 0.227 nan 8.360 nan 0.000 0.459 281 K N 0.923 121.269 120.400 -0.089 0.000 2.097 281 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 281 K C 1.806 178.286 176.600 -0.199 0.000 1.049 281 K CA 1.320 57.523 56.287 -0.139 0.000 0.933 281 K CB -0.148 32.274 32.500 -0.130 0.000 0.717 281 K HN 0.081 nan 8.250 nan 0.000 0.442 282 A N 0.028 122.748 122.820 -0.167 0.000 1.969 282 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 282 A C 2.230 179.718 177.584 -0.159 0.000 1.169 282 A CA 1.464 53.388 52.037 -0.189 0.000 0.635 282 A CB -0.543 18.364 19.000 -0.155 0.000 0.810 282 A HN 0.138 nan 8.150 nan 0.000 0.445 283 V N 0.482 120.325 119.914 -0.118 0.000 2.407 283 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 283 V C 2.190 178.230 176.094 -0.089 0.000 1.055 283 V CA 2.200 64.446 62.300 -0.090 0.000 1.049 283 V CB -0.693 31.090 31.823 -0.068 0.000 0.662 283 V HN 0.500 nan 8.190 nan 0.000 0.455 284 D N 0.301 120.636 120.400 -0.108 0.000 2.104 284 D HA -0.134 4.505 4.640 -0.000 0.000 0.194 284 D C 2.028 178.268 176.300 -0.099 0.000 0.994 284 D CA 1.349 55.290 54.000 -0.099 0.000 0.830 284 D CB -0.158 40.576 40.800 -0.111 0.000 0.959 284 D HN 0.366 nan 8.370 nan 0.000 0.452 285 L N 0.498 121.622 121.223 -0.164 0.000 2.456 285 L HA -0.095 4.245 4.340 -0.000 0.000 0.224 285 L C 2.422 179.294 176.870 0.004 0.000 1.148 285 L CA 0.546 55.312 54.840 -0.123 0.000 0.825 285 L CB -0.484 41.347 42.059 -0.380 0.000 0.937 285 L HN -0.053 nan 8.230 nan 0.000 0.450 286 T N -0.993 113.537 114.554 -0.039 0.000 2.803 286 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 286 T C 2.209 176.912 174.700 0.005 0.000 1.052 286 T CA 1.783 63.877 62.100 -0.009 0.000 1.136 286 T CB -0.075 68.777 68.868 -0.027 0.000 0.864 286 T HN 0.414 nan 8.240 nan 0.000 0.467 287 S N 1.027 116.721 115.700 -0.010 0.000 2.370 287 S HA -0.112 4.357 4.470 -0.000 0.000 0.226 287 S C 2.072 176.663 174.600 -0.015 0.000 1.033 287 S CA 1.961 60.147 58.200 -0.022 0.000 1.011 287 S CB -0.231 62.952 63.200 -0.029 0.000 0.852 287 S HN 0.645 nan 8.310 nan 0.000 0.457 288 S N -1.220 114.489 115.700 0.014 0.000 2.559 288 S HA 0.370 4.840 4.470 -0.000 0.000 0.226 288 S C -0.037 174.414 174.600 -0.247 0.000 1.000 288 S CA -0.662 57.490 58.200 -0.081 0.000 0.948 288 S CB -0.040 63.112 63.200 -0.080 0.000 0.870 288 S HN 0.610 nan 8.310 nan 0.000 0.497 289 H N 0.369 119.440 119.070 0.002 0.000 2.821 289 H HA 0.499 5.055 4.556 -0.000 0.000 0.373 289 H C -0.277 175.086 175.328 0.058 0.000 1.165 289 H CA -0.738 55.331 56.048 0.036 0.000 1.154 289 H CB 1.331 31.105 29.762 0.020 0.000 1.765 289 H HN -0.063 nan 8.280 nan 0.000 0.549 290 D N 0.812 121.353 120.400 0.236 0.000 2.289 290 D HA -0.024 4.616 4.640 -0.000 0.000 0.207 290 D C -0.365 176.110 176.300 0.292 0.000 0.966 290 D CA 1.137 55.270 54.000 0.222 0.000 0.868 290 D CB 0.740 41.676 40.800 0.226 0.000 0.943 290 D HN 0.200 nan 8.370 nan 0.000 0.514 291 F N 0.706 120.729 119.950 0.122 0.000 2.630 291 F HA 0.310 4.837 4.527 -0.000 0.000 0.325 291 F C -1.716 174.064 175.800 -0.034 0.000 1.184 291 F CA -0.734 57.313 58.000 0.078 0.000 1.011 291 F CB 1.591 40.702 39.000 0.185 0.000 1.268 291 F HN -0.436 nan 8.300 nan 0.000 0.480 292 V N 7.328 126.901 119.914 -0.567 0.000 2.409 292 V HA 0.361 4.481 4.120 -0.000 0.000 0.290 292 V C -0.866 174.878 176.094 -0.584 0.000 1.017 292 V CA -0.684 61.360 62.300 -0.428 0.000 0.841 292 V CB 1.534 33.180 31.823 -0.295 0.000 1.003 292 V HN 0.683 nan 8.190 nan 0.000 0.426 293 L N 7.155 128.151 121.223 -0.378 0.000 2.290 293 L HA 0.714 5.054 4.340 -0.000 0.000 0.284 293 L C -0.336 176.454 176.870 -0.134 0.000 1.078 293 L CA 0.300 55.015 54.840 -0.208 0.000 0.815 293 L CB 1.520 43.603 42.059 0.039 0.000 1.162 293 L HN 0.501 nan 8.230 nan 0.000 0.435 294 V N 5.699 125.543 119.914 -0.117 0.000 2.444 294 V HA 0.579 4.699 4.120 -0.000 0.000 0.294 294 V C -0.981 175.095 176.094 -0.030 0.000 1.022 294 V CA -0.476 61.779 62.300 -0.076 0.000 0.850 294 V CB 1.662 33.432 31.823 -0.088 0.000 0.992 294 V HN 0.969 nan 8.190 nan 0.000 0.426 295 N N 5.051 123.747 118.700 -0.007 0.000 2.408 295 N HA 0.474 5.214 4.740 -0.000 0.000 0.280 295 N C 0.186 175.724 175.510 0.048 0.000 1.002 295 N CA -0.523 52.548 53.050 0.036 0.000 0.907 295 N CB 1.713 40.211 38.487 0.019 0.000 1.161 295 N HN 0.693 nan 8.380 nan 0.000 0.488 296 I N 3.193 123.801 120.570 0.063 0.000 2.479 296 I HA 0.097 4.267 4.170 -0.000 0.000 0.226 296 I C 1.268 177.469 176.117 0.140 0.000 1.060 296 I CA 1.553 62.899 61.300 0.077 0.000 1.380 296 I CB -0.088 37.902 38.000 -0.018 0.000 1.192 296 I HN 0.811 nan 8.210 nan 0.000 0.411 297 K N -0.025 120.451 120.400 0.127 0.000 3.399 297 K HA 0.839 5.159 4.320 -0.000 0.000 0.266 297 K C -0.131 176.547 176.600 0.129 0.000 1.604 297 K CA 0.328 56.708 56.287 0.155 0.000 1.249 297 K CB -0.464 32.175 32.500 0.232 0.000 2.455 297 K HN 0.508 nan 8.250 nan 0.000 0.543 308 Y N 3.245 123.560 120.300 0.025 0.000 2.109 308 Y HA 0.115 4.665 4.550 -0.000 0.000 0.285 308 Y C -0.667 175.251 175.900 0.030 0.000 1.131 308 Y CA 1.509 59.625 58.100 0.026 0.000 1.121 308 Y CB -1.360 37.113 38.460 0.022 0.000 0.987 308 Y HN 0.543 nan 8.280 nan 0.000 0.495 309 P HA -0.218 nan 4.420 nan 0.000 0.218 309 P C 1.754 179.092 177.300 0.064 0.000 1.154 309 P CA 1.531 64.689 63.100 0.097 0.000 0.872 309 P CB -0.056 31.695 31.700 0.084 0.000 0.790 310 L N -0.428 120.832 121.223 0.063 0.000 2.017 310 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 310 L C 2.256 179.141 176.870 0.026 0.000 1.073 310 L CA 1.910 56.778 54.840 0.048 0.000 0.745 310 L CB -1.083 41.008 42.059 0.053 0.000 0.894 310 L HN -0.119 nan 8.230 nan 0.000 0.432 311 K N -1.023 119.371 120.400 -0.010 0.000 2.113 311 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 311 K C 2.283 178.851 176.600 -0.054 0.000 1.047 311 K CA 1.141 57.389 56.287 -0.065 0.000 0.928 311 K CB -0.239 32.143 32.500 -0.197 0.000 0.716 311 K HN 0.241 nan 8.250 nan 0.000 0.446 312 R N 1.341 121.819 120.500 -0.037 0.000 2.075 312 R HA -0.153 4.187 4.340 -0.000 0.000 0.230 312 R C 1.586 177.903 176.300 0.028 0.000 1.140 312 R CA 1.998 58.097 56.100 -0.002 0.000 0.928 312 R CB -0.264 30.052 30.300 0.028 0.000 0.834 312 R HN 0.170 nan 8.270 nan 0.000 0.429 313 D N 0.117 120.543 120.400 0.043 0.000 2.182 313 D HA -0.126 4.513 4.640 -0.000 0.000 0.201 313 D C 1.976 178.316 176.300 0.066 0.000 0.986 313 D CA 0.888 54.923 54.000 0.060 0.000 0.847 313 D CB -0.199 40.636 40.800 0.058 0.000 0.942 313 D HN 0.091 nan 8.370 nan 0.000 0.467 314 V N 1.173 121.123 119.914 0.059 0.000 2.332 314 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 314 V C 2.519 178.618 176.094 0.008 0.000 1.055 314 V CA 1.163 63.509 62.300 0.076 0.000 1.038 314 V CB -0.358 31.509 31.823 0.073 0.000 0.651 314 V HN 0.183 nan 8.190 nan 0.000 0.450 315 I N -0.172 120.391 120.570 -0.012 0.000 2.179 315 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 315 I C 2.568 178.678 176.117 -0.012 0.000 1.088 315 I CA 1.674 62.953 61.300 -0.035 0.000 1.357 315 I CB -0.479 37.514 38.000 -0.013 0.000 1.051 315 I HN 0.390 nan 8.210 nan 0.000 0.409 316 E N 0.422 120.645 120.200 0.038 0.000 2.118 316 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 316 E C 1.626 178.268 176.600 0.071 0.000 0.992 316 E CA 1.648 58.095 56.400 0.079 0.000 0.804 316 E CB -0.234 29.547 29.700 0.136 0.000 0.741 316 E HN 0.481 nan 8.360 nan 0.000 0.458 317 D N 0.933 121.378 120.400 0.075 0.000 2.087 317 D HA -0.143 4.497 4.640 -0.000 0.000 0.192 317 D C 1.916 178.247 176.300 0.051 0.000 0.993 317 D CA 1.050 55.117 54.000 0.113 0.000 0.828 317 D CB -0.149 40.784 40.800 0.223 0.000 0.968 317 D HN 0.062 nan 8.370 nan 0.000 0.448 318 I N 0.270 120.772 120.570 -0.114 0.000 2.185 318 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 318 I C 2.042 178.080 176.117 -0.133 0.000 1.088 318 I CA 1.702 62.830 61.300 -0.287 0.000 1.347 318 I CB -0.353 37.382 38.000 -0.441 0.000 1.041 318 I HN 0.124 nan 8.210 nan 0.000 0.415 319 D N 0.428 120.776 120.400 -0.087 0.000 2.144 319 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 319 D C 2.322 178.582 176.300 -0.067 0.000 0.978 319 D CA 1.112 55.061 54.000 -0.086 0.000 0.833 319 D CB 0.090 40.838 40.800 -0.087 0.000 0.961 319 D HN 0.090 nan 8.370 nan 0.000 0.470 320 R N -0.054 120.434 120.500 -0.019 0.000 2.115 320 R HA 0.174 4.514 4.340 -0.000 0.000 0.230 320 R C 0.939 177.233 176.300 -0.010 0.000 1.111 320 R CA 0.731 56.830 56.100 -0.001 0.000 0.976 320 R CB -0.069 30.258 30.300 0.045 0.000 0.870 320 R HN 0.123 nan 8.270 nan 0.000 0.445 324 P HA -0.192 nan 4.420 nan 0.000 0.217 324 P C 1.579 178.820 177.300 -0.099 0.000 1.158 324 P CA 1.036 64.080 63.100 -0.094 0.000 0.887 324 P CB -0.096 31.562 31.700 -0.070 0.000 0.792 325 L N 0.029 121.197 121.223 -0.093 0.000 2.129 325 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 325 L C 2.115 178.965 176.870 -0.033 0.000 1.087 325 L CA 1.815 56.628 54.840 -0.046 0.000 0.757 325 L CB -1.682 40.360 42.059 -0.028 0.000 0.896 325 L HN 0.171 nan 8.230 nan 0.000 0.434 326 K N -0.817 119.442 120.400 -0.234 0.000 2.442 326 K HA -0.018 4.302 4.320 -0.000 0.000 0.198 326 K C 1.487 177.960 176.600 -0.212 0.000 1.042 326 K CA 1.095 57.070 56.287 -0.520 0.000 0.958 326 K CB -0.099 31.588 32.500 -1.353 0.000 0.766 326 K HN 0.280 nan 8.250 nan 0.000 0.474 327 S N 0.829 116.477 115.700 -0.088 0.000 2.578 327 S HA 0.149 4.619 4.470 -0.000 0.000 0.228 327 S C 1.372 175.993 174.600 0.034 0.000 1.022 327 S CA -0.457 57.727 58.200 -0.026 0.000 0.967 327 S CB 0.018 63.175 63.200 -0.072 0.000 0.914 327 S HN 0.346 nan 8.310 nan 0.000 0.515 328 I N -0.302 120.298 120.570 0.050 0.000 3.806 328 I HA 0.438 4.608 4.170 -0.000 0.000 0.321 328 I C 1.622 177.753 176.117 0.022 0.000 1.315 328 I CA -0.187 61.140 61.300 0.045 0.000 1.148 328 I CB -0.596 37.421 38.000 0.028 0.000 1.028 328 I HN 0.151 nan 8.210 nan 0.000 0.415 329 G N 2.360 111.176 108.800 0.027 0.000 2.443 329 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 329 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 329 G C 1.284 176.080 174.900 -0.174 0.000 1.131 329 G CA 1.011 46.023 45.100 -0.147 0.000 0.775 329 G HN 0.668 nan 8.290 nan 0.000 0.547 330 D N -0.768 119.550 120.400 -0.137 0.000 2.317 330 D HA -0.072 4.568 4.640 -0.000 0.000 0.211 330 D C 1.115 177.110 176.300 -0.507 0.000 0.966 330 D CA 0.771 54.595 54.000 -0.293 0.000 0.876 330 D CB -0.302 40.322 40.800 -0.292 0.000 0.927 330 D HN 0.376 nan 8.370 nan 0.000 0.519 331 H N -0.493 118.556 119.070 -0.034 0.000 3.398 331 H HA 0.593 5.149 4.556 -0.000 0.000 0.260 331 H C 0.093 175.405 175.328 -0.027 0.000 1.189 331 H CA 0.090 56.123 56.048 -0.026 0.000 1.145 331 H CB 1.442 31.194 29.762 -0.017 0.000 1.599 331 H HN 0.226 nan 8.280 nan 0.000 0.615 332 A N 0.791 123.633 122.820 0.037 0.000 2.556 332 A HA 0.598 4.918 4.320 -0.000 0.000 0.294 332 A C -0.926 176.633 177.584 -0.041 0.000 1.091 332 A CA -0.515 51.528 52.037 0.010 0.000 0.704 332 A CB 1.681 20.686 19.000 0.009 0.000 1.300 332 A HN -0.041 nan 8.150 nan 0.000 0.406 333 V N 1.389 121.293 119.914 -0.016 0.000 2.472 333 V HA 0.460 4.580 4.120 -0.000 0.000 0.290 333 V C -0.617 175.483 176.094 0.010 0.000 1.037 333 V CA -0.118 62.175 62.300 -0.012 0.000 0.908 333 V CB 1.172 33.023 31.823 0.046 0.000 0.985 333 V HN 0.631 nan 8.190 nan 0.000 0.454 334 I N 4.327 124.915 120.570 0.030 0.000 2.389 334 I HA 0.397 4.567 4.170 -0.000 0.000 0.288 334 I C -0.256 175.867 176.117 0.008 0.000 0.999 334 I CA 0.050 61.365 61.300 0.026 0.000 1.129 334 I CB 1.516 39.560 38.000 0.074 0.000 1.288 334 I HN 0.652 nan 8.210 nan 0.000 0.444 335 C N 7.515 126.763 119.300 -0.086 0.000 2.322 335 C HA 0.796 5.256 4.460 -0.000 0.000 0.324 335 C C -0.185 174.657 174.990 -0.246 0.000 1.284 335 C CA -0.316 58.537 59.018 -0.274 0.000 1.606 335 C CB 0.327 27.870 27.740 -0.329 0.000 2.251 335 C HN 0.568 nan 8.230 nan 0.000 0.502 336 V N 5.511 125.252 119.914 -0.289 0.000 2.513 336 V HA 0.837 4.957 4.120 -0.000 0.000 0.299 336 V C 0.247 176.249 176.094 -0.153 0.000 1.035 336 V CA -0.133 62.026 62.300 -0.234 0.000 0.889 336 V CB 1.819 33.430 31.823 -0.354 0.000 0.988 336 V HN 0.988 nan 8.190 nan 0.000 0.440 337 T N 2.400 116.923 114.554 -0.050 0.000 2.840 337 T HA 0.675 5.025 4.350 -0.000 0.000 0.317 337 T C -0.135 174.600 174.700 0.058 0.000 1.401 337 T CA 0.233 62.353 62.100 0.034 0.000 1.028 337 T CB 1.753 70.600 68.868 -0.036 0.000 1.317 337 T HN 1.042 nan 8.240 nan 0.000 0.495 338 G N 1.069 109.913 108.800 0.073 0.000 2.531 338 G HA2 0.657 4.617 3.960 -0.000 0.000 0.313 338 G HA3 0.657 4.617 3.960 -0.000 0.000 0.313 338 G C -1.013 173.898 174.900 0.018 0.000 1.238 338 G CA -0.118 45.012 45.100 0.049 0.000 0.994 338 G HN 0.896 nan 8.290 nan 0.000 0.493 353 P HA 0.474 nan 4.420 nan 0.000 0.292 353 P C -1.080 176.242 177.300 0.038 0.000 1.283 353 P CA -0.515 62.627 63.100 0.070 0.000 0.835 353 P CB 1.764 33.488 31.700 0.039 0.000 1.017 354 V N 0.284 120.226 119.914 0.046 0.000 2.864 354 V HA 0.731 4.851 4.120 -0.000 0.000 0.314 354 V C -2.791 173.294 176.094 -0.015 0.000 1.073 354 V CA -2.986 59.316 62.300 0.002 0.000 0.956 354 V CB 1.657 33.489 31.823 0.015 0.000 1.023 354 V HN 0.305 nan 8.190 nan 0.000 0.435 355 P HA 0.507 nan 4.420 nan 0.000 0.272 355 P C -0.728 176.606 177.300 0.055 0.000 1.223 355 P CA 0.027 63.050 63.100 -0.128 0.000 0.784 355 P CB 0.693 32.055 31.700 -0.562 0.000 0.923 356 I N 1.368 122.013 120.570 0.124 0.000 2.722 356 I HA 0.557 4.727 4.170 -0.000 0.000 0.295 356 I C -1.607 174.577 176.117 0.112 0.000 1.161 356 I CA -1.051 60.312 61.300 0.104 0.000 1.032 356 I CB 2.104 40.113 38.000 0.015 0.000 1.244 356 I HN 0.083 nan 8.210 nan 0.000 0.421 357 V N 7.323 127.190 119.914 -0.077 0.000 2.760 357 V HA 0.582 4.702 4.120 -0.000 0.000 0.309 357 V C -1.751 174.174 176.094 -0.283 0.000 1.077 357 V CA -0.293 61.974 62.300 -0.055 0.000 0.910 357 V CB 2.056 33.878 31.823 -0.002 0.000 1.008 357 V HN 0.575 nan 8.190 nan 0.000 0.424 358 F N 6.988 126.990 119.950 0.087 0.000 2.467 358 F HA 0.624 5.151 4.527 -0.000 0.000 0.336 358 F C -0.804 175.093 175.800 0.162 0.000 1.123 358 F CA -0.526 57.529 58.000 0.091 0.000 0.964 358 F CB 1.826 40.864 39.000 0.063 0.000 1.136 358 F HN 0.593 nan 8.300 nan 0.000 0.447 359 Y N 2.776 123.176 120.300 0.168 0.000 2.346 359 Y HA 0.621 5.171 4.550 -0.000 0.000 0.332 359 Y C -0.627 175.344 175.900 0.118 0.000 0.985 359 Y CA -0.756 57.420 58.100 0.127 0.000 1.112 359 Y CB 1.768 40.301 38.460 0.121 0.000 1.170 359 Y HN 0.650 nan 8.280 nan 0.000 0.447 360 T N 3.747 117.956 114.554 -0.575 0.000 2.754 360 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 360 T C -1.677 172.621 174.700 -0.670 0.000 1.205 360 T CA -0.665 60.983 62.100 -0.754 0.000 1.009 360 T CB 1.219 69.919 68.868 -0.281 0.000 1.368 360 T HN 0.765 nan 8.240 nan 0.000 0.509 361 D N -0.554 119.598 120.400 -0.413 0.000 2.341 361 D HA 0.485 5.125 4.640 -0.000 0.000 0.245 361 D C 1.285 177.538 176.300 -0.078 0.000 1.106 361 D CA 1.216 55.119 54.000 -0.162 0.000 0.905 361 D CB 0.295 41.034 40.800 -0.102 0.000 1.202 361 D HN 1.040 nan 8.370 nan 0.000 0.426 362 G N 1.063 109.862 108.800 -0.001 0.000 2.148 362 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 362 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 362 G C 0.358 175.267 174.900 0.015 0.000 0.981 362 G CA 0.279 45.382 45.100 0.006 0.000 0.670 362 G HN 0.557 nan 8.290 nan 0.000 0.528 366 D N 2.373 122.742 120.400 -0.052 0.000 2.190 366 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 366 D C 1.342 177.582 176.300 -0.101 0.000 0.992 366 D CA 2.645 56.611 54.000 -0.057 0.000 0.854 366 D CB 0.064 40.837 40.800 -0.045 0.000 0.936 366 D HN 0.932 nan 8.370 nan 0.000 0.462 367 G N -0.833 107.863 108.800 -0.175 0.000 2.184 367 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 367 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 367 G C 0.307 174.903 174.900 -0.507 0.000 0.995 367 G CA 0.246 45.175 45.100 -0.284 0.000 0.651 367 G HN 0.297 nan 8.290 nan 0.000 0.511 368 V N 0.394 120.086 119.914 -0.370 0.000 2.567 368 V HA 0.578 4.698 4.120 -0.000 0.000 0.289 368 V C 1.102 176.986 176.094 -0.351 0.000 1.049 368 V CA 0.200 62.311 62.300 -0.314 0.000 0.969 368 V CB 1.439 33.193 31.823 -0.116 0.000 0.995 368 V HN 0.433 nan 8.190 nan 0.000 0.471 369 H N 2.847 121.890 119.070 -0.046 0.000 3.017 369 H HA 0.431 4.987 4.556 -0.000 0.000 0.255 369 H C -0.437 174.872 175.328 -0.032 0.000 0.990 369 H CA -0.249 55.757 56.048 -0.070 0.000 1.205 369 H CB 0.716 30.437 29.762 -0.069 0.000 1.460 369 H HN 0.370 nan 8.280 nan 0.000 0.478 370 L N -0.145 121.143 121.223 0.108 0.000 2.323 370 L HA 0.290 4.629 4.340 -0.000 0.000 0.265 370 L C -1.194 175.757 176.870 0.136 0.000 1.012 370 L CA -1.026 53.877 54.840 0.104 0.000 0.820 370 L CB 1.818 43.921 42.059 0.074 0.000 1.334 370 L HN -0.015 nan 8.230 nan 0.000 0.427 371 F N 2.276 122.217 119.950 -0.015 0.000 2.347 371 F HA 0.607 5.134 4.527 -0.000 0.000 0.366 371 F C -0.688 175.100 175.800 -0.019 0.000 1.107 371 F CA -0.270 57.717 58.000 -0.021 0.000 1.058 371 F CB 0.340 39.324 39.000 -0.026 0.000 1.236 371 F HN 0.719 nan 8.300 nan 0.000 0.456 372 D N 1.745 121.868 120.400 -0.462 0.000 2.769 372 D HA 0.157 4.797 4.640 -0.000 0.000 0.309 372 D C 0.046 176.160 176.300 -0.310 0.000 1.315 372 D CA -0.618 53.139 54.000 -0.405 0.000 0.780 372 D CB 0.673 41.374 40.800 -0.165 0.000 1.312 372 D HN 0.175 nan 8.370 nan 0.000 0.437 373 E N -0.389 119.683 120.200 -0.212 0.000 2.110 373 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 373 E C 1.512 178.054 176.600 -0.096 0.000 0.988 373 E CA 1.044 57.356 56.400 -0.147 0.000 0.804 373 E CB -0.132 29.510 29.700 -0.096 0.000 0.745 373 E HN 0.368 nan 8.360 nan 0.000 0.458 374 L N 0.409 121.587 121.223 -0.075 0.000 2.034 374 L HA -0.064 4.276 4.340 -0.000 0.000 0.203 374 L C 2.337 179.179 176.870 -0.047 0.000 1.074 374 L CA 1.915 56.727 54.840 -0.047 0.000 0.748 374 L CB -0.999 41.042 42.059 -0.029 0.000 0.905 374 L HN 0.183 nan 8.230 nan 0.000 0.439 375 S N -2.439 113.230 115.700 -0.051 0.000 2.402 375 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 375 S C 1.963 176.536 174.600 -0.043 0.000 1.021 375 S CA 1.218 59.397 58.200 -0.036 0.000 0.974 375 S CB -0.613 62.577 63.200 -0.017 0.000 0.800 375 S HN 0.303 nan 8.310 nan 0.000 0.484 376 S N 1.773 117.431 115.700 -0.070 0.000 2.515 376 S HA 0.309 4.779 4.470 -0.000 0.000 0.231 376 S C 1.888 176.470 174.600 -0.030 0.000 0.987 376 S CA 0.593 58.760 58.200 -0.055 0.000 0.936 376 S CB -0.405 62.727 63.200 -0.114 0.000 0.766 376 S HN 0.759 nan 8.310 nan 0.000 0.528 377 A N 0.655 123.454 122.820 -0.034 0.000 2.239 377 A HA 0.142 4.461 4.320 -0.000 0.000 0.209 377 A C 1.851 179.429 177.584 -0.010 0.000 1.171 377 A CA 0.586 52.613 52.037 -0.016 0.000 0.768 377 A CB -0.244 18.744 19.000 -0.019 0.000 0.790 377 A HN 0.342 nan 8.150 nan 0.000 0.478 378 S N -0.066 115.623 115.700 -0.018 0.000 2.605 378 S HA 0.258 4.728 4.470 -0.000 0.000 0.217 378 S C 1.112 175.701 174.600 -0.018 0.000 0.958 378 S CA 0.176 58.363 58.200 -0.020 0.000 0.919 378 S CB -0.022 63.158 63.200 -0.033 0.000 0.780 378 S HN 0.703 nan 8.310 nan 0.000 0.507 379 G N 1.443 110.242 108.800 -0.003 0.000 2.569 379 G HA2 0.262 4.222 3.960 -0.000 0.000 0.249 379 G HA3 0.262 4.222 3.960 -0.000 0.000 0.249 379 G C 0.880 175.792 174.900 0.019 0.000 1.216 379 G CA -0.010 45.098 45.100 0.013 0.000 0.845 379 G HN 0.363 nan 8.290 nan 0.000 0.568 380 S N 0.204 115.916 115.700 0.021 0.000 2.481 380 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 380 S C 0.821 175.439 174.600 0.031 0.000 0.996 380 S CA 0.224 58.434 58.200 0.017 0.000 0.942 380 S CB -0.111 63.094 63.200 0.007 0.000 0.768 380 S HN 0.184 nan 8.310 nan 0.000 0.520 381 L N 2.026 123.282 121.223 0.056 0.000 2.289 381 L HA 0.604 4.944 4.340 -0.000 0.000 0.285 381 L C 0.075 176.993 176.870 0.080 0.000 1.049 381 L CA -0.075 54.809 54.840 0.073 0.000 0.804 381 L CB 1.200 43.338 42.059 0.132 0.000 1.195 381 L HN 0.155 nan 8.230 nan 0.000 0.428 382 R N 4.479 125.022 120.500 0.072 0.000 2.472 382 R HA 0.650 4.990 4.340 -0.000 0.000 0.294 382 R C -0.687 175.656 176.300 0.072 0.000 1.243 382 R CA -0.135 56.020 56.100 0.091 0.000 1.023 382 R CB 0.924 31.279 30.300 0.090 0.000 1.157 382 R HN 0.684 nan 8.270 nan 0.000 0.530 383 I N -3.004 117.592 120.570 0.044 0.000 3.457 383 I HA 0.714 4.884 4.170 -0.000 0.000 0.307 383 I C -0.675 175.327 176.117 -0.191 0.000 1.138 383 I CA -0.911 60.381 61.300 -0.014 0.000 0.974 383 I CB 2.730 40.764 38.000 0.057 0.000 1.324 383 I HN 0.109 nan 8.210 nan 0.000 0.485 384 T N 0.215 114.693 114.554 -0.127 0.000 2.893 384 T HA 0.247 4.597 4.350 -0.000 0.000 0.293 384 T C 0.767 175.466 174.700 -0.002 0.000 1.027 384 T CA -0.319 61.677 62.100 -0.173 0.000 0.988 384 T CB 1.883 70.694 68.868 -0.095 0.000 1.043 384 T HN 0.748 nan 8.240 nan 0.000 0.461 385 S N 1.278 116.987 115.700 0.015 0.000 2.465 385 S HA -0.262 4.208 4.470 -0.000 0.000 0.263 385 S C 1.503 176.183 174.600 0.133 0.000 1.135 385 S CA 1.912 60.166 58.200 0.090 0.000 1.118 385 S CB -0.534 62.740 63.200 0.124 0.000 0.994 385 S HN 0.742 nan 8.310 nan 0.000 0.455 386 Y N 2.058 122.373 120.300 0.025 0.000 2.337 386 Y HA 0.001 4.551 4.550 -0.000 0.000 0.293 386 Y C 1.861 177.779 175.900 0.031 0.000 1.123 386 Y CA 1.138 59.259 58.100 0.035 0.000 1.201 386 Y CB -0.327 38.148 38.460 0.025 0.000 1.011 386 Y HN 0.346 nan 8.280 nan 0.000 0.545 387 N N -0.932 117.842 118.700 0.122 0.000 2.457 387 N HA -0.020 4.720 4.740 -0.000 0.000 0.180 387 N C 0.473 176.011 175.510 0.048 0.000 1.050 387 N CA 0.199 53.287 53.050 0.063 0.000 0.906 387 N CB 0.039 38.558 38.487 0.053 0.000 0.968 387 N HN -0.050 nan 8.380 nan 0.000 0.445 391 I N 2.062 122.577 120.570 -0.092 0.000 2.248 391 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 391 I C 1.428 177.457 176.117 -0.146 0.000 1.107 391 I CA 1.060 62.230 61.300 -0.216 0.000 1.373 391 I CB -0.082 37.623 38.000 -0.491 0.000 1.055 391 I HN -0.012 nan 8.210 nan 0.000 0.418 395 L N 1.207 122.403 121.223 -0.045 0.000 2.191 395 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 395 L C 2.146 179.007 176.870 -0.015 0.000 1.103 395 L CA 2.278 57.097 54.840 -0.035 0.000 0.769 395 L CB -0.819 41.224 42.059 -0.027 0.000 0.908 395 L HN 0.370 nan 8.230 nan 0.000 0.438 396 A N -1.422 121.402 122.820 0.007 0.000 1.975 396 A HA 0.424 4.744 4.320 -0.000 0.000 0.215 396 A C 1.434 179.024 177.584 0.010 0.000 1.170 396 A CA 0.831 52.880 52.037 0.020 0.000 0.656 396 A CB -0.665 18.366 19.000 0.052 0.000 0.821 396 A HN 0.481 nan 8.150 nan 0.000 0.449 397 G N 0.000 108.801 108.800 0.001 0.000 5.446 397 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 397 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 397 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 397 G HN 0.000 nan 8.290 nan 0.000 0.925