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 1d4m_1_2 DATA FIRST_RESID 10 DATA SEQUENCE SDRVRSITLG NSTITTQECA NVVVGYGRWP TYLRDDEATA EDQPTQPDVA DATA SEQUENCE TCRFYTLDSI KWEKGSVGWW WKFPEALSDM GLFGQNMQYH YLGRAGYTIH DATA SEQUENCE VQCNASKFHQ GCLLVVCVPE AEMGGAVVGQ AFSATAMANG DKAYEFTSAT DATA SEQUENCE QSDQTKVQTA IHNAGMGVGV GNLTIYPHQW INLRTNNSAT IVMPYINSVP DATA SEQUENCE MDNMFRHYNF TLMVIPFVKL DYADTASTYV PITVTVAPMC AEYNGLRLAQ DATA SEQUENCE AQ 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.604 174.600 0.006 0.000 1.055 10 S CA 0.000 58.203 58.200 0.005 0.000 1.107 10 S CB 0.000 63.204 63.200 0.007 0.000 0.593 11 D N 0.133 120.538 120.400 0.008 0.000 2.346 11 D HA -0.012 4.628 4.640 -0.000 0.000 0.206 11 D C 1.172 177.481 176.300 0.015 0.000 1.001 11 D CA 0.022 54.028 54.000 0.010 0.000 0.871 11 D CB 0.087 40.893 40.800 0.010 0.000 0.943 11 D HN 0.157 nan 8.370 nan 0.000 0.518 12 R N 1.269 121.779 120.500 0.016 0.000 2.159 12 R HA 0.016 4.356 4.340 -0.000 0.000 0.237 12 R C 0.958 177.271 176.300 0.021 0.000 1.131 12 R CA 0.199 56.312 56.100 0.021 0.000 0.982 12 R CB -0.988 29.324 30.300 0.019 0.000 0.868 12 R HN 0.159 nan 8.270 nan 0.000 0.453 13 V N 2.132 122.055 119.914 0.015 0.000 2.614 13 V HA 0.187 4.307 4.120 -0.000 0.000 0.291 13 V C 0.328 176.427 176.094 0.010 0.000 1.049 13 V CA -0.263 62.044 62.300 0.010 0.000 1.038 13 V CB 0.825 32.651 31.823 0.005 0.000 0.980 13 V HN 0.146 nan 8.190 nan 0.000 0.481 14 R N 2.558 123.061 120.500 0.004 0.000 2.566 14 R HA 0.594 4.934 4.340 -0.000 0.000 0.271 14 R C -1.213 175.073 176.300 -0.024 0.000 1.071 14 R CA -0.085 56.014 56.100 -0.001 0.000 0.915 14 R CB 2.073 32.380 30.300 0.012 0.000 1.228 14 R HN 0.740 nan 8.270 nan 0.000 0.449 15 S N 4.353 120.041 115.700 -0.020 0.000 2.614 15 S HA 0.675 5.145 4.470 -0.000 0.000 0.288 15 S C -1.195 173.401 174.600 -0.007 0.000 1.137 15 S CA -0.580 57.602 58.200 -0.029 0.000 0.992 15 S CB 0.630 63.821 63.200 -0.016 0.000 1.026 15 S HN 0.491 nan 8.310 nan 0.000 0.486 16 I N 3.639 124.203 120.570 -0.010 0.000 2.499 16 I HA 0.381 4.550 4.170 -0.000 0.000 0.288 16 I C -0.620 175.591 176.117 0.157 0.000 1.048 16 I CA -0.471 60.880 61.300 0.085 0.000 1.062 16 I CB 2.588 40.672 38.000 0.140 0.000 1.238 16 I HN 0.458 nan 8.210 nan 0.000 0.426 17 T N 7.216 121.852 114.554 0.136 0.000 2.815 17 T HA 0.639 4.989 4.350 -0.000 0.000 0.289 17 T C -0.495 174.245 174.700 0.068 0.000 1.000 17 T CA -0.436 61.734 62.100 0.117 0.000 0.958 17 T CB 1.002 69.903 68.868 0.055 0.000 0.944 17 T HN 0.275 nan 8.240 nan 0.000 0.442 18 L N 2.925 124.167 121.223 0.030 0.000 2.406 18 L HA 0.630 4.970 4.340 -0.000 0.000 0.272 18 L C 1.075 177.892 176.870 -0.089 0.000 0.980 18 L CA -0.583 54.188 54.840 -0.114 0.000 0.831 18 L CB 1.535 43.362 42.059 -0.386 0.000 1.253 18 L HN 0.933 nan 8.230 nan 0.000 0.406 19 G N 3.535 112.300 108.800 -0.058 0.000 2.591 19 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.298 19 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.298 19 G C 0.382 175.274 174.900 -0.013 0.000 1.195 19 G CA 0.703 45.780 45.100 -0.038 0.000 0.989 19 G HN 1.018 nan 8.290 nan 0.000 0.551 20 N N 0.292 118.984 118.700 -0.013 0.000 2.295 20 N HA 0.398 5.138 4.740 -0.000 0.000 0.221 20 N C 0.239 175.760 175.510 0.018 0.000 1.129 20 N CA 0.532 53.585 53.050 0.004 0.000 0.836 20 N CB 0.308 38.798 38.487 0.005 0.000 1.040 20 N HN 0.851 nan 8.380 nan 0.000 0.494 21 S N -0.751 114.975 115.700 0.043 0.000 2.536 21 S HA 0.524 4.994 4.470 -0.000 0.000 0.287 21 S C -0.720 173.971 174.600 0.152 0.000 1.101 21 S CA -0.606 57.653 58.200 0.098 0.000 0.950 21 S CB 2.109 65.407 63.200 0.162 0.000 1.056 21 S HN 0.030 nan 8.310 nan 0.000 0.481 22 T N 2.427 117.023 114.554 0.070 0.000 2.886 22 T HA 0.582 4.932 4.350 -0.000 0.000 0.292 22 T C -0.822 173.808 174.700 -0.117 0.000 1.012 22 T CA -0.430 61.685 62.100 0.026 0.000 0.982 22 T CB 0.972 69.844 68.868 0.006 0.000 1.018 22 T HN 0.678 nan 8.240 nan 0.000 0.451 23 I N 2.940 123.373 120.570 -0.229 0.000 2.474 23 I HA 0.572 4.742 4.170 -0.000 0.000 0.294 23 I C 0.131 176.092 176.117 -0.259 0.000 1.005 23 I CA -0.453 60.606 61.300 -0.402 0.000 1.113 23 I CB 1.952 39.434 38.000 -0.863 0.000 1.289 23 I HN 0.734 nan 8.210 nan 0.000 0.436 24 T N 1.287 115.725 114.554 -0.194 0.000 2.900 24 T HA 0.773 5.122 4.350 -0.000 0.000 0.295 24 T C -0.658 174.004 174.700 -0.062 0.000 1.044 24 T CA -0.657 61.379 62.100 -0.107 0.000 0.995 24 T CB 1.886 70.719 68.868 -0.058 0.000 1.072 24 T HN 0.588 nan 8.240 nan 0.000 0.473 25 T N 0.608 115.149 114.554 -0.021 0.000 2.971 25 T HA 0.431 4.781 4.350 -0.000 0.000 0.304 25 T C 0.470 175.183 174.700 0.023 0.000 1.038 25 T CA -0.935 61.184 62.100 0.032 0.000 1.007 25 T CB 2.107 71.031 68.868 0.094 0.000 1.055 25 T HN 0.634 nan 8.240 nan 0.000 0.451 26 Q N 0.759 120.573 119.800 0.023 0.000 2.402 26 Q HA 0.121 4.461 4.340 -0.000 0.000 0.206 26 Q C -0.079 175.935 176.000 0.023 0.000 0.919 26 Q CA 0.712 56.526 55.803 0.018 0.000 0.923 26 Q CB 0.614 29.360 28.738 0.014 0.000 1.048 26 Q HN 0.736 nan 8.270 nan 0.000 0.515 27 E N 0.913 121.132 120.200 0.031 0.000 2.914 27 E HA 0.186 4.536 4.350 -0.000 0.000 0.246 27 E C -0.956 175.670 176.600 0.043 0.000 1.146 27 E CA -0.391 56.029 56.400 0.033 0.000 0.803 27 E CB 0.888 30.607 29.700 0.032 0.000 1.409 27 E HN 0.227 nan 8.360 nan 0.000 0.392 28 C N -0.688 118.639 119.300 0.044 0.000 2.668 28 C HA 0.950 5.410 4.460 -0.000 0.000 0.355 28 C C 1.111 176.128 174.990 0.045 0.000 1.277 28 C CA -0.398 58.651 59.018 0.052 0.000 1.787 28 C CB 0.920 28.701 27.740 0.068 0.000 2.233 28 C HN 0.658 nan 8.230 nan 0.000 0.495 29 A N 0.999 123.848 122.820 0.048 0.000 3.748 29 A HA 0.532 4.852 4.320 -0.000 0.000 0.180 29 A C 0.684 178.289 177.584 0.036 0.000 1.758 29 A CA 0.058 52.120 52.037 0.043 0.000 1.736 29 A CB -0.468 18.563 19.000 0.052 0.000 1.559 29 A HN 0.965 nan 8.150 nan 0.000 0.575 30 N N -1.682 117.035 118.700 0.029 0.000 2.786 30 N HA 0.501 5.241 4.740 -0.000 0.000 0.315 30 N C -1.385 174.144 175.510 0.032 0.000 1.359 30 N CA -0.093 52.973 53.050 0.026 0.000 0.846 30 N CB 1.149 39.646 38.487 0.015 0.000 1.117 30 N HN 0.211 nan 8.380 nan 0.000 0.541 31 V N 1.251 121.186 119.914 0.034 0.000 2.483 31 V HA 0.350 4.470 4.120 -0.000 0.000 0.297 31 V C -0.346 175.756 176.094 0.015 0.000 1.027 31 V CA -0.766 61.560 62.300 0.042 0.000 0.855 31 V CB 1.653 33.531 31.823 0.091 0.000 0.995 31 V HN 0.271 nan 8.190 nan 0.000 0.424 32 V N 5.905 125.798 119.914 -0.036 0.000 2.546 32 V HA 0.400 4.520 4.120 -0.000 0.000 0.284 32 V C -0.054 175.990 176.094 -0.084 0.000 1.050 32 V CA -0.268 61.982 62.300 -0.082 0.000 0.981 32 V CB 1.842 33.569 31.823 -0.159 0.000 0.990 32 V HN 0.601 nan 8.190 nan 0.000 0.474 33 V N 5.193 125.068 119.914 -0.065 0.000 2.378 33 V HA 0.582 4.702 4.120 -0.000 0.000 0.288 33 V C 1.120 177.144 176.094 -0.117 0.000 1.016 33 V CA 0.279 62.537 62.300 -0.071 0.000 0.840 33 V CB 0.671 32.557 31.823 0.105 0.000 0.994 33 V HN 1.111 nan 8.190 nan 0.000 0.431 34 G N 4.196 112.883 108.800 -0.188 0.000 2.774 34 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.760 34 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.760 34 G C 0.122 174.871 174.900 -0.252 0.000 1.114 34 G CA 1.245 46.231 45.100 -0.191 0.000 0.849 34 G HN 0.753 nan 8.290 nan 0.000 0.796 35 Y N 1.670 121.949 120.300 -0.036 0.000 2.813 35 Y HA 0.457 5.007 4.550 -0.000 0.000 0.378 35 Y C 1.539 177.443 175.900 0.007 0.000 1.023 35 Y CA 0.437 58.532 58.100 -0.008 0.000 1.567 35 Y CB 0.395 38.853 38.460 -0.003 0.000 1.492 35 Y HN 1.153 nan 8.280 nan 0.000 0.533 36 G N 0.963 109.808 108.800 0.075 0.000 2.153 36 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 36 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 36 G C 0.098 175.071 174.900 0.121 0.000 0.994 36 G CA -0.398 44.756 45.100 0.089 0.000 0.698 36 G HN 0.265 nan 8.290 nan 0.000 0.521 37 R N -0.456 120.113 120.500 0.115 0.000 2.310 37 R HA 0.256 4.596 4.340 -0.000 0.000 0.324 37 R C -0.200 176.157 176.300 0.095 0.000 0.955 37 R CA -0.851 55.321 56.100 0.119 0.000 0.830 37 R CB 0.970 31.328 30.300 0.097 0.000 1.154 37 R HN 0.334 nan 8.270 nan 0.000 0.458 38 W N 5.285 126.575 121.300 -0.018 0.000 2.218 38 W HA 0.229 4.889 4.660 -0.000 0.000 0.326 38 W C -2.148 174.338 176.519 -0.054 0.000 1.276 38 W CA -1.655 55.666 57.345 -0.040 0.000 1.210 38 W CB 0.901 30.337 29.460 -0.040 0.000 1.143 38 W HN 0.307 nan 8.180 nan 0.000 0.563 39 P HA -0.002 nan 4.420 nan 0.000 0.266 39 P C -0.656 176.585 177.300 -0.099 0.000 1.193 39 P CA 0.837 63.772 63.100 -0.275 0.000 0.770 39 P CB 0.773 32.205 31.700 -0.447 0.000 0.836 40 T N 1.415 115.894 114.554 -0.127 0.000 2.942 40 T HA 0.394 4.744 4.350 -0.000 0.000 0.327 40 T C -1.179 173.439 174.700 -0.137 0.000 1.360 40 T CA -0.616 61.433 62.100 -0.085 0.000 1.055 40 T CB 0.149 69.038 68.868 0.035 0.000 1.261 40 T HN 0.025 nan 8.240 nan 0.000 0.485 41 Y N 1.964 122.240 120.300 -0.040 0.000 2.457 41 Y HA 0.389 4.939 4.550 -0.000 0.000 0.341 41 Y C 0.806 176.666 175.900 -0.068 0.000 1.240 41 Y CA -0.397 57.659 58.100 -0.075 0.000 1.437 41 Y CB 0.409 38.833 38.460 -0.061 0.000 1.328 41 Y HN 0.556 nan 8.280 nan 0.000 0.588 42 L N 3.953 125.234 121.223 0.097 0.000 2.462 42 L HA 0.160 4.500 4.340 -0.000 0.000 0.272 42 L C -0.126 176.764 176.870 0.033 0.000 1.166 42 L CA -0.001 54.852 54.840 0.021 0.000 0.880 42 L CB 0.066 42.105 42.059 -0.034 0.000 1.142 42 L HN 0.566 nan 8.230 nan 0.000 0.473 43 R N 3.291 123.807 120.500 0.027 0.000 2.560 43 R HA 0.172 4.512 4.340 -0.000 0.000 0.270 43 R C 0.689 176.995 176.300 0.010 0.000 1.074 43 R CA -0.601 55.512 56.100 0.022 0.000 1.140 43 R CB 0.354 30.669 30.300 0.024 0.000 1.073 43 R HN 0.611 nan 8.270 nan 0.000 0.527 44 D N 1.039 121.442 120.400 0.005 0.000 2.178 44 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 44 D C 0.876 177.180 176.300 0.007 0.000 0.980 44 D CA 1.405 55.406 54.000 0.002 0.000 0.842 44 D CB -0.113 40.687 40.800 -0.000 0.000 0.948 44 D HN 0.606 nan 8.370 nan 0.000 0.472 45 D N 0.084 120.490 120.400 0.010 0.000 2.336 45 D HA -0.058 4.582 4.640 -0.000 0.000 0.229 45 D C 0.725 177.034 176.300 0.015 0.000 1.061 45 D CA 0.277 54.284 54.000 0.012 0.000 0.875 45 D CB -0.082 40.726 40.800 0.012 0.000 0.904 45 D HN 0.276 nan 8.370 nan 0.000 0.525 46 E N -0.321 119.888 120.200 0.015 0.000 2.641 46 E HA 0.289 4.639 4.350 -0.000 0.000 0.224 46 E C 0.110 176.719 176.600 0.016 0.000 0.951 46 E CA -0.298 56.114 56.400 0.020 0.000 1.102 46 E CB 1.347 31.062 29.700 0.025 0.000 1.091 46 E HN 0.225 nan 8.360 nan 0.000 0.507 47 A N 0.587 123.413 122.820 0.010 0.000 2.293 47 A HA 0.470 4.790 4.320 -0.000 0.000 0.302 47 A C 0.795 178.386 177.584 0.013 0.000 1.119 47 A CA -0.213 51.828 52.037 0.006 0.000 0.823 47 A CB 0.837 19.836 19.000 -0.001 0.000 1.097 47 A HN 0.039 nan 8.150 nan 0.000 0.491 48 T N 0.531 115.094 114.554 0.015 0.000 3.174 48 T HA 0.356 4.706 4.350 -0.000 0.000 0.252 48 T C 1.019 175.737 174.700 0.031 0.000 0.984 48 T CA 0.616 62.732 62.100 0.025 0.000 1.113 48 T CB -0.510 68.378 68.868 0.034 0.000 1.088 48 T HN 1.128 nan 8.240 nan 0.000 0.442 49 A N 2.212 125.050 122.820 0.030 0.000 2.515 49 A HA 0.208 4.528 4.320 -0.000 0.000 0.263 49 A C 0.894 178.499 177.584 0.034 0.000 1.096 49 A CA -0.070 51.994 52.037 0.045 0.000 0.769 49 A CB -0.088 18.938 19.000 0.042 0.000 1.040 49 A HN 0.511 nan 8.150 nan 0.000 0.505 50 E N 1.462 121.686 120.200 0.041 0.000 2.358 50 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 50 E C 0.034 176.653 176.600 0.031 0.000 1.010 50 E CA 0.395 56.813 56.400 0.031 0.000 0.856 50 E CB 0.097 29.816 29.700 0.030 0.000 0.795 50 E HN 0.921 nan 8.360 nan 0.000 0.504 51 D N 1.174 121.600 120.400 0.044 0.000 2.339 51 D HA -0.050 4.589 4.640 -0.000 0.000 0.245 51 D C 0.172 176.490 176.300 0.031 0.000 1.115 51 D CA -0.391 53.635 54.000 0.044 0.000 0.917 51 D CB 0.824 41.665 40.800 0.068 0.000 1.192 51 D HN -0.226 nan 8.370 nan 0.000 0.428 52 Q N 1.720 121.535 119.800 0.024 0.000 2.255 52 Q HA 0.182 4.522 4.340 -0.000 0.000 0.280 52 Q C -2.249 173.760 176.000 0.015 0.000 1.068 52 Q CA -0.936 54.872 55.803 0.008 0.000 0.911 52 Q CB 0.538 29.279 28.738 0.005 0.000 1.157 52 Q HN 0.316 nan 8.270 nan 0.000 0.380 53 P HA 0.240 nan 4.420 nan 0.000 0.278 53 P C -1.038 176.255 177.300 -0.011 0.000 1.266 53 P CA -0.483 62.610 63.100 -0.012 0.000 0.807 53 P CB 0.958 32.630 31.700 -0.046 0.000 1.094 54 T N 0.493 115.049 114.554 0.004 0.000 2.867 54 T HA 0.408 4.758 4.350 -0.000 0.000 0.282 54 T C -0.108 174.630 174.700 0.062 0.000 1.000 54 T CA -0.667 61.452 62.100 0.031 0.000 1.042 54 T CB 0.878 69.776 68.868 0.051 0.000 0.973 54 T HN 0.346 nan 8.240 nan 0.000 0.465 55 Q N 1.508 121.335 119.800 0.045 0.000 3.090 55 Q HA 0.224 4.564 4.340 -0.000 0.000 0.241 55 Q C -2.170 173.893 176.000 0.104 0.000 0.958 55 Q CA -1.753 54.099 55.803 0.082 0.000 0.715 55 Q CB 1.448 30.133 28.738 -0.088 0.000 1.298 55 Q HN 0.442 nan 8.270 nan 0.000 0.468 56 P HA -0.204 nan 4.420 nan 0.000 0.223 56 P C 0.145 177.516 177.300 0.118 0.000 1.144 56 P CA 1.257 64.435 63.100 0.129 0.000 0.783 56 P CB 0.305 32.104 31.700 0.164 0.000 0.771 57 D N -1.678 118.807 120.400 0.142 0.000 3.845 57 D HA -0.253 4.387 4.640 -0.000 0.000 0.144 57 D C 1.239 177.591 176.300 0.086 0.000 0.889 57 D CA 2.477 56.546 54.000 0.116 0.000 1.096 57 D CB -1.227 39.623 40.800 0.084 0.000 0.515 57 D HN -0.030 nan 8.370 nan 0.000 0.525 58 V N -1.751 118.197 119.914 0.056 0.000 2.546 58 V HA -0.033 4.087 4.120 -0.000 0.000 0.254 58 V C 2.346 178.467 176.094 0.045 0.000 1.076 58 V CA 3.174 65.493 62.300 0.031 0.000 1.087 58 V CB -1.534 30.302 31.823 0.021 0.000 0.674 58 V HN 0.707 nan 8.190 nan 0.000 0.470 59 A N 1.271 124.139 122.820 0.080 0.000 1.969 59 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 59 A C 2.419 180.114 177.584 0.184 0.000 1.169 59 A CA 2.523 54.626 52.037 0.110 0.000 0.635 59 A CB -0.784 18.279 19.000 0.105 0.000 0.810 59 A HN 0.815 nan 8.150 nan 0.000 0.445 60 T N -5.181 109.502 114.554 0.214 0.000 3.026 60 T HA 0.067 4.416 4.350 -0.000 0.000 0.245 60 T C 0.692 175.541 174.700 0.248 0.000 1.004 60 T CA 0.491 62.809 62.100 0.364 0.000 1.069 60 T CB -0.631 68.517 68.868 0.466 0.000 1.005 60 T HN 0.240 nan 8.240 nan 0.000 0.472 61 C N 4.541 123.899 119.300 0.097 0.000 2.262 61 C HA 0.713 5.173 4.460 -0.000 0.000 0.413 61 C C 0.733 175.619 174.990 -0.173 0.000 1.019 61 C CA -1.285 57.703 59.018 -0.050 0.000 1.320 61 C CB -2.318 25.389 27.740 -0.055 0.000 1.657 61 C HN 0.664 nan 8.230 nan 0.000 0.510 62 R N -0.293 120.030 120.500 -0.294 0.000 2.752 62 R HA 0.624 4.964 4.340 -0.000 0.000 0.271 62 R C -1.518 174.408 176.300 -0.624 0.000 1.026 62 R CA -0.825 55.016 56.100 -0.432 0.000 0.901 62 R CB 0.629 30.727 30.300 -0.337 0.000 1.243 62 R HN 0.088 nan 8.270 nan 0.000 0.463 63 F N 1.344 121.087 119.950 -0.345 0.000 2.438 63 F HA 0.336 4.863 4.527 -0.000 0.000 0.356 63 F C -0.480 175.098 175.800 -0.371 0.000 1.099 63 F CA 0.157 57.991 58.000 -0.276 0.000 1.185 63 F CB 0.573 39.488 39.000 -0.142 0.000 1.115 63 F HN 0.274 nan 8.300 nan 0.000 0.526 64 Y N 1.037 121.462 120.300 0.209 0.000 2.341 64 Y HA 0.392 4.941 4.550 -0.000 0.000 0.338 64 Y C 0.228 176.190 175.900 0.104 0.000 0.965 64 Y CA -1.077 57.097 58.100 0.124 0.000 1.108 64 Y CB 1.668 40.176 38.460 0.080 0.000 1.180 64 Y HN 0.375 nan 8.280 nan 0.000 0.458 65 T N 5.493 120.176 114.554 0.215 0.000 2.743 65 T HA 0.426 4.776 4.350 -0.000 0.000 0.292 65 T C -0.041 174.710 174.700 0.086 0.000 0.972 65 T CA -0.562 61.603 62.100 0.109 0.000 0.967 65 T CB 0.202 69.107 68.868 0.063 0.000 0.926 65 T HN 0.211 nan 8.240 nan 0.000 0.459 66 L N 2.503 123.747 121.223 0.034 0.000 2.479 66 L HA 0.320 4.660 4.340 -0.000 0.000 0.248 66 L C 0.941 177.824 176.870 0.022 0.000 1.205 66 L CA -0.223 54.627 54.840 0.016 0.000 0.817 66 L CB 0.197 42.219 42.059 -0.063 0.000 1.162 66 L HN 0.505 nan 8.230 nan 0.000 0.486 67 D N -0.236 120.191 120.400 0.045 0.000 2.443 67 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 67 D C -0.131 176.190 176.300 0.035 0.000 1.136 67 D CA 0.216 54.239 54.000 0.039 0.000 0.879 67 D CB 0.630 41.455 40.800 0.042 0.000 1.195 67 D HN 0.432 nan 8.370 nan 0.000 0.443 68 S N 0.548 116.256 115.700 0.012 0.000 2.645 68 S HA 0.594 5.064 4.470 -0.000 0.000 0.266 68 S C 0.531 175.118 174.600 -0.022 0.000 1.258 68 S CA -0.686 57.511 58.200 -0.005 0.000 0.990 68 S CB 0.685 63.886 63.200 0.002 0.000 0.967 68 S HN 0.429 nan 8.310 nan 0.000 0.556 69 I N -1.983 118.549 120.570 -0.064 0.000 3.174 69 I HA 0.644 4.814 4.170 -0.000 0.000 0.313 69 I C -1.386 174.692 176.117 -0.065 0.000 1.155 69 I CA -1.268 59.961 61.300 -0.118 0.000 0.977 69 I CB 1.988 39.789 38.000 -0.332 0.000 1.248 69 I HN 0.304 nan 8.210 nan 0.000 0.453 70 K N 2.399 122.802 120.400 0.004 0.000 2.235 70 K HA 0.293 4.613 4.320 -0.000 0.000 0.266 70 K C -1.630 175.201 176.600 0.386 0.000 0.980 70 K CA -0.388 55.986 56.287 0.146 0.000 0.849 70 K CB 1.817 34.318 32.500 0.001 0.000 1.098 70 K HN 0.557 nan 8.250 nan 0.000 0.445 71 W N 5.201 126.645 121.300 0.240 0.000 2.316 71 W HA 0.188 4.848 4.660 -0.000 0.000 0.308 71 W C -0.668 176.066 176.519 0.358 0.000 1.106 71 W CA -0.747 56.831 57.345 0.390 0.000 1.262 71 W CB 0.293 29.947 29.460 0.323 0.000 1.233 71 W HN 0.589 nan 8.180 nan 0.000 0.447 72 E N 4.123 124.700 120.200 0.628 0.000 2.281 72 E HA 0.182 4.532 4.350 -0.000 0.000 0.262 72 E C 0.854 177.618 176.600 0.274 0.000 0.933 72 E CA -0.872 55.741 56.400 0.355 0.000 0.809 72 E CB 2.139 32.020 29.700 0.301 0.000 1.242 72 E HN 0.274 nan 8.360 nan 0.000 0.418 73 K N 0.567 121.063 120.400 0.159 0.000 2.127 73 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 73 K C 1.523 178.200 176.600 0.128 0.000 1.047 73 K CA 1.723 58.055 56.287 0.076 0.000 0.927 73 K CB -0.191 32.295 32.500 -0.024 0.000 0.716 73 K HN 0.623 nan 8.250 nan 0.000 0.450 74 G N 0.532 109.415 108.800 0.138 0.000 3.284 74 G HA2 0.029 3.989 3.960 -0.000 0.000 0.236 74 G HA3 0.029 3.989 3.960 -0.000 0.000 0.236 74 G C -0.051 174.919 174.900 0.118 0.000 1.158 74 G CA -0.337 44.828 45.100 0.108 0.000 0.774 74 G HN 0.022 nan 8.290 nan 0.000 0.545 75 S N -0.661 115.169 115.700 0.217 0.000 2.579 75 S HA 0.184 4.654 4.470 -0.000 0.000 0.275 75 S C 1.211 175.775 174.600 -0.060 0.000 1.345 75 S CA 0.043 58.307 58.200 0.106 0.000 1.031 75 S CB 2.006 65.414 63.200 0.346 0.000 0.892 75 S HN 0.298 nan 8.310 nan 0.000 0.529 76 V N 0.842 120.578 119.914 -0.296 0.000 3.572 76 V HA 0.620 4.740 4.120 -0.000 0.000 0.260 76 V C 0.495 176.368 176.094 -0.368 0.000 1.324 76 V CA 1.303 63.452 62.300 -0.252 0.000 1.068 76 V CB -0.085 31.658 31.823 -0.134 0.000 0.837 76 V HN 1.112 nan 8.190 nan 0.000 0.450 77 G N -1.117 107.229 108.800 -0.757 0.000 2.337 77 G HA2 0.249 4.209 3.960 -0.000 0.000 0.310 77 G HA3 0.249 4.209 3.960 -0.000 0.000 0.310 77 G C -1.616 172.988 174.900 -0.493 0.000 1.534 77 G CA -0.399 44.408 45.100 -0.488 0.000 0.982 77 G HN 0.381 nan 8.290 nan 0.000 0.672 78 W N -0.911 120.535 121.300 0.244 0.000 3.062 78 W HA 0.707 5.367 4.660 -0.000 0.000 0.336 78 W C -0.996 175.523 176.519 -0.001 0.000 1.224 78 W CA -0.921 56.338 57.345 -0.143 0.000 1.159 78 W CB 2.356 31.519 29.460 -0.494 0.000 1.454 78 W HN 0.984 nan 8.180 nan 0.000 0.569 79 W N 0.643 121.764 121.300 -0.297 0.000 3.167 79 W HA 0.752 5.412 4.660 -0.000 0.000 0.324 79 W C -2.241 174.081 176.519 -0.329 0.000 1.230 79 W CA -1.787 55.475 57.345 -0.138 0.000 1.184 79 W CB 0.835 30.190 29.460 -0.174 0.000 1.414 79 W HN 0.324 nan 8.180 nan 0.000 0.551 80 W N 3.130 124.576 121.300 0.244 0.000 2.957 80 W HA 0.397 5.057 4.660 -0.000 0.000 0.336 80 W C -0.584 175.893 176.519 -0.070 0.000 1.087 80 W CA -1.234 56.099 57.345 -0.021 0.000 1.235 80 W CB 2.700 32.099 29.460 -0.102 0.000 1.399 80 W HN 0.213 nan 8.180 nan 0.000 0.480 81 K N 2.354 122.712 120.400 -0.070 0.000 2.156 81 K HA 0.568 4.888 4.320 -0.000 0.000 0.271 81 K C -0.995 175.341 176.600 -0.439 0.000 0.995 81 K CA -0.666 55.495 56.287 -0.211 0.000 0.890 81 K CB 1.595 33.840 32.500 -0.424 0.000 1.073 81 K HN 0.157 nan 8.250 nan 0.000 0.454 82 F N 2.189 121.910 119.950 -0.382 0.000 2.492 82 F HA 0.278 4.805 4.527 -0.000 0.000 0.327 82 F C -1.487 174.179 175.800 -0.224 0.000 1.079 82 F CA -2.357 55.359 58.000 -0.474 0.000 0.967 82 F CB 1.579 39.873 39.000 -1.177 0.000 1.169 82 F HN 0.397 nan 8.300 nan 0.000 0.472 83 P HA -0.054 nan 4.420 nan 0.000 0.241 83 P C 1.163 178.501 177.300 0.064 0.000 1.191 83 P CA 0.523 63.735 63.100 0.187 0.000 0.771 83 P CB 0.249 32.146 31.700 0.327 0.000 0.929 84 E N 1.888 122.119 120.200 0.052 0.000 2.108 84 E HA -0.262 4.088 4.350 -0.000 0.000 0.203 84 E C 1.935 178.509 176.600 -0.044 0.000 1.022 84 E CA 2.092 58.541 56.400 0.081 0.000 0.823 84 E CB -1.272 28.564 29.700 0.227 0.000 0.744 84 E HN 0.140 nan 8.360 nan 0.000 0.456 85 A N -0.003 122.636 122.820 -0.303 0.000 2.032 85 A HA -0.131 4.189 4.320 -0.000 0.000 0.221 85 A C 2.089 179.569 177.584 -0.172 0.000 1.165 85 A CA 1.584 53.412 52.037 -0.348 0.000 0.645 85 A CB -0.474 18.016 19.000 -0.850 0.000 0.807 85 A HN 0.372 nan 8.150 nan 0.000 0.453 86 L N 0.142 121.321 121.223 -0.074 0.000 2.667 86 L HA 0.028 4.368 4.340 -0.000 0.000 0.232 86 L C 2.150 179.115 176.870 0.159 0.000 1.138 86 L CA 0.632 55.500 54.840 0.048 0.000 0.921 86 L CB -0.003 42.102 42.059 0.077 0.000 1.180 86 L HN 0.487 nan 8.230 nan 0.000 0.487 87 S N -1.508 114.271 115.700 0.132 0.000 2.465 87 S HA -0.164 4.306 4.470 -0.000 0.000 0.241 87 S C 1.103 175.781 174.600 0.130 0.000 1.000 87 S CA 1.101 59.389 58.200 0.148 0.000 0.964 87 S CB -0.151 63.191 63.200 0.236 0.000 0.763 87 S HN 0.413 nan 8.310 nan 0.000 0.512 88 D N 0.329 120.779 120.400 0.082 0.000 2.433 88 D HA 0.207 4.847 4.640 -0.000 0.000 0.211 88 D C -0.311 175.999 176.300 0.017 0.000 1.114 88 D CA 0.053 54.089 54.000 0.059 0.000 0.837 88 D CB 0.229 41.061 40.800 0.053 0.000 0.984 88 D HN 0.362 nan 8.370 nan 0.000 0.505 89 M N 1.223 120.788 119.600 -0.058 0.000 2.264 89 M HA 0.235 4.715 4.480 -0.000 0.000 0.340 89 M C 1.478 177.682 176.300 -0.160 0.000 1.420 89 M CA -0.064 55.083 55.300 -0.255 0.000 1.254 89 M CB -0.276 31.837 32.600 -0.811 0.000 1.575 89 M HN 0.029 nan 8.290 nan 0.000 0.452 90 G N 3.841 112.671 108.800 0.048 0.000 2.629 90 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.335 90 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.335 90 G C 0.900 175.893 174.900 0.155 0.000 1.347 90 G CA 0.432 45.630 45.100 0.164 0.000 0.979 90 G HN 0.698 nan 8.290 nan 0.000 0.534 91 L N -0.241 121.110 121.223 0.212 0.000 2.376 91 L HA 0.141 4.481 4.340 -0.000 0.000 0.219 91 L C 2.544 179.512 176.870 0.163 0.000 1.133 91 L CA 1.034 55.971 54.840 0.161 0.000 0.816 91 L CB -0.348 41.801 42.059 0.149 0.000 0.933 91 L HN 0.464 nan 8.230 nan 0.000 0.449 92 F N 0.890 120.906 119.950 0.110 0.000 2.113 92 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 92 F C 2.254 178.079 175.800 0.042 0.000 1.103 92 F CA 1.616 59.683 58.000 0.111 0.000 1.248 92 F CB -0.550 38.501 39.000 0.085 0.000 0.999 92 F HN -0.015 nan 8.300 nan 0.000 0.475 93 G N -0.315 108.526 108.800 0.067 0.000 2.418 93 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 93 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 93 G C 1.483 176.376 174.900 -0.012 0.000 1.158 93 G CA 0.617 45.720 45.100 0.005 0.000 0.771 93 G HN 0.314 nan 8.290 nan 0.000 0.545 94 Q N 0.766 120.586 119.800 0.033 0.000 2.050 94 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 94 Q C 2.444 178.493 176.000 0.082 0.000 0.980 94 Q CA 0.926 56.790 55.803 0.102 0.000 0.840 94 Q CB -0.566 28.247 28.738 0.126 0.000 0.898 94 Q HN 0.473 nan 8.270 nan 0.000 0.424 95 N N 0.025 118.641 118.700 -0.140 0.000 2.244 95 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 95 N C 1.815 177.115 175.510 -0.350 0.000 1.016 95 N CA 0.805 53.620 53.050 -0.392 0.000 0.866 95 N CB -0.087 37.757 38.487 -1.072 0.000 0.980 95 N HN 0.294 nan 8.380 nan 0.000 0.430 96 M N 0.868 120.277 119.600 -0.318 0.000 2.159 96 M HA -0.161 4.318 4.480 -0.000 0.000 0.263 96 M C 1.973 178.281 176.300 0.015 0.000 1.063 96 M CA 1.461 56.629 55.300 -0.220 0.000 1.110 96 M CB -0.098 32.235 32.600 -0.444 0.000 1.374 96 M HN 0.129 nan 8.290 nan 0.000 0.411 97 Q N -1.150 118.715 119.800 0.109 0.000 2.123 97 Q HA -0.156 4.184 4.340 -0.000 0.000 0.199 97 Q C 1.432 177.404 176.000 -0.047 0.000 0.966 97 Q CA 1.332 57.231 55.803 0.160 0.000 0.845 97 Q CB -0.019 28.715 28.738 -0.007 0.000 0.907 97 Q HN 0.544 nan 8.270 nan 0.000 0.439 98 Y N -0.741 119.537 120.300 -0.037 0.000 2.544 98 Y HA 0.018 4.568 4.550 -0.000 0.000 0.286 98 Y C 0.140 175.833 175.900 -0.345 0.000 1.141 98 Y CA 0.407 58.389 58.100 -0.197 0.000 1.299 98 Y CB 0.372 38.647 38.460 -0.308 0.000 1.030 98 Y HN 0.104 nan 8.280 nan 0.000 0.543 99 H N -2.576 116.584 119.070 0.150 0.000 2.524 99 H HA 0.125 4.681 4.556 -0.000 0.000 0.353 99 H C 0.229 175.688 175.328 0.218 0.000 1.136 99 H CA -0.882 55.269 56.048 0.171 0.000 1.193 99 H CB 1.002 30.858 29.762 0.156 0.000 1.558 99 H HN -0.028 nan 8.280 nan 0.000 0.515 100 Y N 2.682 123.109 120.300 0.212 0.000 2.263 100 Y HA 0.133 4.683 4.550 -0.000 0.000 0.292 100 Y C -0.507 175.487 175.900 0.156 0.000 1.130 100 Y CA 1.130 59.323 58.100 0.154 0.000 1.179 100 Y CB 0.152 38.679 38.460 0.112 0.000 0.998 100 Y HN 0.385 nan 8.280 nan 0.000 0.532 101 L N 0.134 121.313 121.223 -0.074 0.000 2.354 101 L HA 0.730 5.069 4.340 -0.000 0.000 0.269 101 L C 0.083 176.928 176.870 -0.042 0.000 1.005 101 L CA -0.617 54.093 54.840 -0.216 0.000 0.819 101 L CB 2.134 43.998 42.059 -0.325 0.000 1.311 101 L HN 0.139 nan 8.230 nan 0.000 0.423 102 G N 1.050 109.777 108.800 -0.121 0.000 2.695 102 G HA2 0.765 4.724 3.960 -0.000 0.000 0.290 102 G HA3 0.765 4.724 3.960 -0.000 0.000 0.290 102 G C -2.020 172.681 174.900 -0.332 0.000 1.410 102 G CA -0.595 44.357 45.100 -0.247 0.000 0.844 102 G HN 0.542 nan 8.290 nan 0.000 0.478 103 R N -0.524 119.682 120.500 -0.491 0.000 2.579 103 R HA 0.658 4.998 4.340 -0.000 0.000 0.260 103 R C -1.490 174.536 176.300 -0.457 0.000 1.103 103 R CA -0.239 55.505 56.100 -0.593 0.000 0.942 103 R CB 1.705 31.566 30.300 -0.733 0.000 1.251 103 R HN 1.507 nan 8.270 nan 0.000 0.450 104 A N 1.829 124.473 122.820 -0.294 0.000 2.597 104 A HA 0.699 5.019 4.320 -0.000 0.000 0.292 104 A C -1.271 176.107 177.584 -0.344 0.000 1.057 104 A CA -0.266 51.568 52.037 -0.339 0.000 0.674 104 A CB 1.466 20.265 19.000 -0.335 0.000 1.278 104 A HN 0.834 nan 8.150 nan 0.000 0.416 105 G N -0.983 107.492 108.800 -0.540 0.000 2.667 105 G HA2 0.727 4.687 3.960 -0.000 0.000 0.310 105 G HA3 0.727 4.687 3.960 -0.000 0.000 0.310 105 G C -1.429 172.984 174.900 -0.811 0.000 1.259 105 G CA -0.631 44.197 45.100 -0.453 0.000 1.019 105 G HN 0.750 nan 8.290 nan 0.000 0.496 106 Y N -1.845 118.307 120.300 -0.248 0.000 2.571 106 Y HA 0.476 5.026 4.550 -0.000 0.000 0.341 106 Y C -0.019 175.707 175.900 -0.289 0.000 1.076 106 Y CA -0.843 57.108 58.100 -0.249 0.000 1.029 106 Y CB 2.450 40.790 38.460 -0.201 0.000 1.308 106 Y HN 0.428 nan 8.280 nan 0.000 0.461 107 T N 3.895 118.408 114.554 -0.069 0.000 2.770 107 T HA 0.559 4.909 4.350 -0.000 0.000 0.297 107 T C -0.468 174.285 174.700 0.088 0.000 0.997 107 T CA -0.356 61.719 62.100 -0.042 0.000 0.949 107 T CB -0.129 68.730 68.868 -0.014 0.000 0.941 107 T HN 0.317 nan 8.240 nan 0.000 0.457 108 I N 3.464 124.047 120.570 0.022 0.000 2.321 108 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 108 I C -0.074 176.093 176.117 0.084 0.000 0.998 108 I CA -0.664 60.645 61.300 0.014 0.000 1.227 108 I CB 0.873 38.809 38.000 -0.107 0.000 1.368 108 I HN 0.601 nan 8.210 nan 0.000 0.466 109 H N 5.908 124.965 119.070 -0.021 0.000 2.792 109 H HA 0.497 5.053 4.556 -0.000 0.000 0.298 109 H C -1.361 173.910 175.328 -0.096 0.000 1.042 109 H CA -0.498 55.510 56.048 -0.067 0.000 1.300 109 H CB 1.009 30.693 29.762 -0.130 0.000 1.431 109 H HN 0.280 nan 8.280 nan 0.000 0.496 110 V N 5.999 125.699 119.914 -0.356 0.000 2.406 110 V HA 0.233 4.353 4.120 -0.000 0.000 0.272 110 V C -0.105 175.758 176.094 -0.386 0.000 1.043 110 V CA -0.456 61.663 62.300 -0.302 0.000 0.915 110 V CB 1.162 32.875 31.823 -0.184 0.000 0.988 110 V HN 0.782 nan 8.190 nan 0.000 0.466 111 Q N 3.199 122.830 119.800 -0.281 0.000 2.293 111 Q HA 0.672 5.012 4.340 -0.000 0.000 0.261 111 Q C -0.713 175.244 176.000 -0.072 0.000 0.960 111 Q CA -0.299 55.387 55.803 -0.195 0.000 0.882 111 Q CB 2.140 30.802 28.738 -0.127 0.000 1.275 111 Q HN 0.760 nan 8.270 nan 0.000 0.445 112 C N 4.299 123.588 119.300 -0.018 0.000 3.044 112 C HA 0.359 4.819 4.460 -0.000 0.000 0.382 112 C C -1.645 173.388 174.990 0.073 0.000 1.071 112 C CA -0.739 58.320 59.018 0.068 0.000 1.296 112 C CB -0.034 27.794 27.740 0.147 0.000 1.730 112 C HN 1.001 nan 8.230 nan 0.000 0.513 113 N N 4.136 122.858 118.700 0.037 0.000 2.405 113 N HA 0.780 5.520 4.740 -0.000 0.000 0.299 113 N C -0.052 175.422 175.510 -0.059 0.000 1.075 113 N CA -0.094 52.958 53.050 0.003 0.000 0.884 113 N CB 2.420 40.901 38.487 -0.010 0.000 1.194 113 N HN 0.693 nan 8.380 nan 0.000 0.491 114 A N 1.638 124.396 122.820 -0.103 0.000 2.446 114 A HA 0.734 5.054 4.320 -0.000 0.000 0.199 114 A C -0.175 177.268 177.584 -0.236 0.000 1.677 114 A CA 0.474 52.321 52.037 -0.316 0.000 1.600 114 A CB -0.111 18.691 19.000 -0.330 0.000 1.583 114 A HN 1.015 nan 8.150 nan 0.000 0.551 115 S N -1.971 113.678 115.700 -0.085 0.000 2.615 115 S HA 0.363 4.833 4.470 -0.000 0.000 0.268 115 S C -0.458 174.254 174.600 0.188 0.000 1.146 115 S CA -0.215 58.056 58.200 0.117 0.000 0.818 115 S CB 0.765 64.120 63.200 0.257 0.000 1.111 115 S HN 0.369 nan 8.310 nan 0.000 0.465 116 K N -0.083 120.426 120.400 0.181 0.000 2.515 116 K HA 0.082 4.402 4.320 -0.000 0.000 0.196 116 K C 0.108 176.608 176.600 -0.167 0.000 1.038 116 K CA 1.027 57.306 56.287 -0.013 0.000 0.967 116 K CB -0.453 31.974 32.500 -0.122 0.000 0.780 116 K HN 0.628 nan 8.250 nan 0.000 0.483 117 F N -0.645 119.372 119.950 0.113 0.000 2.678 117 F HA 0.158 4.685 4.527 -0.000 0.000 0.305 117 F C 0.640 176.469 175.800 0.048 0.000 1.090 117 F CA -0.401 57.639 58.000 0.066 0.000 1.272 117 F CB 0.002 39.018 39.000 0.026 0.000 1.060 117 F HN -0.060 nan 8.300 nan 0.000 0.576 118 H N 0.429 119.592 119.070 0.156 0.000 2.496 118 H HA 0.539 5.095 4.556 -0.000 0.000 0.342 118 H C -0.132 175.233 175.328 0.062 0.000 1.170 118 H CA -0.596 55.519 56.048 0.112 0.000 1.274 118 H CB 0.949 30.742 29.762 0.052 0.000 1.538 118 H HN 0.118 nan 8.280 nan 0.000 0.542 119 Q N 0.517 120.416 119.800 0.165 0.000 2.421 119 Q HA 0.753 5.092 4.340 -0.000 0.000 0.280 119 Q C -0.953 175.106 176.000 0.099 0.000 1.085 119 Q CA -1.398 54.471 55.803 0.110 0.000 0.807 119 Q CB 3.183 31.963 28.738 0.070 0.000 1.405 119 Q HN 0.858 nan 8.270 nan 0.000 0.419 120 G N -0.480 108.424 108.800 0.173 0.000 2.358 120 G HA2 0.390 4.350 3.960 -0.000 0.000 0.303 120 G HA3 0.390 4.350 3.960 -0.000 0.000 0.303 120 G C -1.970 173.220 174.900 0.483 0.000 1.537 120 G CA -0.258 45.035 45.100 0.323 0.000 0.928 120 G HN 0.917 nan 8.290 nan 0.000 0.656 121 C N 1.214 120.878 119.300 0.606 0.000 2.716 121 C HA 0.742 5.202 4.460 -0.000 0.000 0.366 121 C C -0.616 174.670 174.990 0.493 0.000 1.073 121 C CA -0.615 58.690 59.018 0.478 0.000 1.260 121 C CB -0.186 27.733 27.740 0.299 0.000 1.755 121 C HN 0.796 nan 8.230 nan 0.000 0.475 122 L N 5.110 126.570 121.223 0.395 0.000 2.331 122 L HA 0.662 5.002 4.340 -0.000 0.000 0.275 122 L C -0.371 176.687 176.870 0.314 0.000 1.022 122 L CA -0.775 54.222 54.840 0.262 0.000 0.812 122 L CB 1.572 43.633 42.059 0.003 0.000 1.257 122 L HN 0.523 nan 8.230 nan 0.000 0.435 123 L N 3.250 124.560 121.223 0.145 0.000 2.295 123 L HA 0.540 4.880 4.340 -0.000 0.000 0.285 123 L C -0.718 176.064 176.870 -0.147 0.000 1.035 123 L CA -0.120 54.484 54.840 -0.394 0.000 0.806 123 L CB 1.637 43.359 42.059 -0.560 0.000 1.214 123 L HN 0.271 nan 8.230 nan 0.000 0.426 124 V N 6.335 126.134 119.914 -0.192 0.000 2.326 124 V HA 0.578 4.697 4.120 -0.000 0.000 0.281 124 V C -0.378 175.685 176.094 -0.051 0.000 1.015 124 V CA -0.505 61.768 62.300 -0.046 0.000 0.823 124 V CB 1.378 33.178 31.823 -0.038 0.000 1.009 124 V HN 0.621 nan 8.190 nan 0.000 0.436 125 V N 2.196 122.124 119.914 0.023 0.000 3.001 125 V HA 0.593 4.713 4.120 -0.000 0.000 0.314 125 V C -0.355 175.787 176.094 0.081 0.000 1.099 125 V CA -0.714 61.612 62.300 0.043 0.000 0.989 125 V CB 2.136 33.992 31.823 0.055 0.000 1.040 125 V HN 0.782 nan 8.190 nan 0.000 0.434 126 C N 2.325 121.646 119.300 0.034 0.000 2.316 126 C HA 0.635 5.095 4.460 -0.000 0.000 0.324 126 C C 0.096 175.050 174.990 -0.061 0.000 1.226 126 C CA -0.596 58.447 59.018 0.042 0.000 1.450 126 C CB 0.574 28.214 27.740 -0.167 0.000 2.123 126 C HN 0.659 nan 8.230 nan 0.000 0.454 127 V N 6.165 126.028 119.914 -0.084 0.000 2.333 127 V HA 0.285 4.405 4.120 -0.000 0.000 0.274 127 V C -2.212 173.767 176.094 -0.191 0.000 1.028 127 V CA -1.403 60.616 62.300 -0.468 0.000 0.851 127 V CB 1.053 32.600 31.823 -0.460 0.000 1.000 127 V HN 0.659 nan 8.190 nan 0.000 0.456 128 P HA 0.175 nan 4.420 nan 0.000 0.276 128 P C 0.016 177.321 177.300 0.008 0.000 1.230 128 P CA 0.055 63.168 63.100 0.020 0.000 0.776 128 P CB 0.339 32.067 31.700 0.047 0.000 0.888 129 E N 0.515 120.765 120.200 0.082 0.000 2.210 129 E HA -0.235 4.115 4.350 -0.000 0.000 0.201 129 E C -0.210 176.420 176.600 0.051 0.000 1.339 129 E CA 0.856 57.322 56.400 0.111 0.000 0.699 129 E CB -1.875 27.895 29.700 0.117 0.000 1.126 129 E HN 0.563 nan 8.360 nan 0.000 0.355 130 A N 1.687 124.516 122.820 0.014 0.000 3.077 130 A HA 0.117 4.437 4.320 -0.000 0.000 0.255 130 A C 0.652 178.208 177.584 -0.045 0.000 1.728 130 A CA 0.014 52.020 52.037 -0.052 0.000 1.383 130 A CB -0.297 18.637 19.000 -0.111 0.000 1.097 130 A HN 0.278 nan 8.150 nan 0.000 0.634 131 E N 1.342 121.549 120.200 0.013 0.000 2.417 131 E HA 0.280 4.630 4.350 -0.000 0.000 0.261 131 E C -0.165 176.430 176.600 -0.007 0.000 1.000 131 E CA 0.253 56.675 56.400 0.036 0.000 0.919 131 E CB 0.301 30.036 29.700 0.058 0.000 0.955 131 E HN 0.631 nan 8.360 nan 0.000 0.455 132 M N 2.598 122.191 119.600 -0.012 0.000 2.644 132 M HA 0.416 4.896 4.480 -0.000 0.000 0.316 132 M C 0.352 176.682 176.300 0.051 0.000 1.200 132 M CA -0.749 54.508 55.300 -0.072 0.000 0.944 132 M CB 2.080 34.515 32.600 -0.275 0.000 1.691 132 M HN 0.535 nan 8.290 nan 0.000 0.471 133 G N 0.122 108.922 108.800 0.000 0.000 2.425 133 G HA2 0.593 4.553 3.960 -0.000 0.000 0.302 133 G HA3 0.593 4.553 3.960 -0.000 0.000 0.302 133 G C -0.189 174.755 174.900 0.073 0.000 1.159 133 G CA -0.658 44.492 45.100 0.084 0.000 0.865 133 G HN 0.850 nan 8.290 nan 0.000 0.515 134 G N -0.867 108.087 108.800 0.257 0.000 2.539 134 G HA2 0.493 4.453 3.960 -0.000 0.000 0.258 134 G HA3 0.493 4.453 3.960 -0.000 0.000 0.258 134 G C 1.198 176.142 174.900 0.073 0.000 1.202 134 G CA 0.465 45.711 45.100 0.243 0.000 0.851 134 G HN 0.994 nan 8.290 nan 0.000 0.556 135 A N 0.300 123.142 122.820 0.037 0.000 1.933 135 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 135 A C 1.449 179.057 177.584 0.040 0.000 1.175 135 A CA 1.916 53.965 52.037 0.019 0.000 0.628 135 A CB -0.514 18.495 19.000 0.015 0.000 0.814 135 A HN 1.665 nan 8.150 nan 0.000 0.444 136 V N -0.126 119.827 119.914 0.065 0.000 2.378 136 V HA 0.609 4.729 4.120 -0.000 0.000 0.288 136 V C 0.055 176.186 176.094 0.063 0.000 1.016 136 V CA -0.803 61.529 62.300 0.053 0.000 0.840 136 V CB 0.977 32.827 31.823 0.045 0.000 0.994 136 V HN 0.868 nan 8.190 nan 0.000 0.431 137 V N 6.592 126.534 119.914 0.048 0.000 2.617 137 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 137 V C 1.391 177.508 176.094 0.038 0.000 1.040 137 V CA 1.447 63.775 62.300 0.046 0.000 1.149 137 V CB 0.226 32.068 31.823 0.032 0.000 0.914 137 V HN 2.570 nan 8.190 nan 0.000 0.487 138 G N 3.484 112.306 108.800 0.036 0.000 2.284 138 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.230 138 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.230 138 G C 0.268 175.176 174.900 0.014 0.000 1.021 138 G CA 0.291 45.402 45.100 0.018 0.000 0.619 138 G HN 1.011 nan 8.290 nan 0.000 0.510 139 Q N 1.448 121.270 119.800 0.037 0.000 2.314 139 Q HA 0.674 5.014 4.340 -0.000 0.000 0.257 139 Q C 0.612 176.632 176.000 0.034 0.000 0.975 139 Q CA 0.565 56.391 55.803 0.039 0.000 0.933 139 Q CB 1.137 29.914 28.738 0.066 0.000 1.195 139 Q HN 0.857 nan 8.270 nan 0.000 0.426 140 A N 3.763 126.556 122.820 -0.046 0.000 2.407 140 A HA 0.561 4.881 4.320 -0.000 0.000 0.248 140 A C -0.358 177.169 177.584 -0.095 0.000 1.082 140 A CA -0.235 51.685 52.037 -0.194 0.000 0.785 140 A CB 0.054 18.934 19.000 -0.200 0.000 1.020 140 A HN 0.589 nan 8.150 nan 0.000 0.489 141 F N 0.350 120.310 119.950 0.018 0.000 2.639 141 F HA 0.801 5.328 4.527 -0.000 0.000 0.339 141 F C 0.434 176.253 175.800 0.030 0.000 1.071 141 F CA -0.727 57.288 58.000 0.025 0.000 0.994 141 F CB 0.882 39.898 39.000 0.027 0.000 1.341 141 F HN 0.569 nan 8.300 nan 0.000 0.498 142 S N 0.094 115.973 115.700 0.298 0.000 2.722 142 S HA 0.678 5.148 4.470 -0.000 0.000 0.292 142 S C 0.913 175.682 174.600 0.282 0.000 1.135 142 S CA -0.329 57.989 58.200 0.195 0.000 1.003 142 S CB 1.245 64.519 63.200 0.124 0.000 1.067 142 S HN 1.187 nan 8.310 nan 0.000 0.546 143 A N 0.841 123.785 122.820 0.208 0.000 1.986 143 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 143 A C 2.140 179.820 177.584 0.160 0.000 1.171 143 A CA 2.337 54.511 52.037 0.227 0.000 0.640 143 A CB -1.810 17.322 19.000 0.221 0.000 0.811 143 A HN 0.885 nan 8.150 nan 0.000 0.451 144 T N -0.614 114.030 114.554 0.151 0.000 2.977 144 T HA 0.057 4.407 4.350 -0.000 0.000 0.271 144 T C 1.712 176.524 174.700 0.187 0.000 1.105 144 T CA 1.294 63.483 62.100 0.149 0.000 1.116 144 T CB -0.366 68.575 68.868 0.122 0.000 0.878 144 T HN 0.572 nan 8.240 nan 0.000 0.509 145 A N 0.804 123.716 122.820 0.153 0.000 2.167 145 A HA 0.198 4.518 4.320 -0.000 0.000 0.214 145 A C 2.035 179.622 177.584 0.006 0.000 1.151 145 A CA 1.023 53.132 52.037 0.119 0.000 0.735 145 A CB -0.322 18.695 19.000 0.028 0.000 0.802 145 A HN 0.732 nan 8.150 nan 0.000 0.467 146 M N -4.210 115.260 119.600 -0.216 0.000 2.260 146 M HA 0.626 5.106 4.480 -0.000 0.000 0.295 146 M C 0.260 175.945 176.300 -1.025 0.000 1.042 146 M CA 0.552 55.566 55.300 -0.476 0.000 1.116 146 M CB 0.701 33.136 32.600 -0.275 0.000 1.796 146 M HN 0.257 nan 8.290 nan 0.000 0.617 147 A N 1.634 123.999 122.820 -0.758 0.000 2.589 147 A HA 0.745 5.065 4.320 -0.000 0.000 0.296 147 A C -1.688 175.872 177.584 -0.040 0.000 1.062 147 A CA -0.529 51.212 52.037 -0.494 0.000 0.686 147 A CB 1.353 20.129 19.000 -0.373 0.000 1.282 147 A HN 0.320 nan 8.150 nan 0.000 0.404 148 N N 0.285 119.047 118.700 0.103 0.000 3.357 148 N HA 0.485 5.225 4.740 -0.000 0.000 0.206 148 N C 0.129 175.704 175.510 0.108 0.000 1.458 148 N CA 1.488 54.621 53.050 0.140 0.000 0.776 148 N CB 0.678 39.273 38.487 0.180 0.000 1.626 148 N HN 2.311 nan 8.380 nan 0.000 0.644 149 G N 2.627 111.480 108.800 0.089 0.000 2.552 149 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.265 149 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.265 149 G C 0.091 175.023 174.900 0.054 0.000 1.234 149 G CA 0.490 45.631 45.100 0.068 0.000 0.944 149 G HN 0.693 nan 8.290 nan 0.000 0.568 150 D N 0.802 121.239 120.400 0.062 0.000 2.370 150 D HA 0.110 4.750 4.640 -0.000 0.000 0.230 150 D C 0.707 177.115 176.300 0.179 0.000 1.143 150 D CA 0.143 54.208 54.000 0.109 0.000 0.834 150 D CB -0.005 40.838 40.800 0.071 0.000 0.944 150 D HN 0.527 nan 8.370 nan 0.000 0.504 151 K N 0.847 121.304 120.400 0.095 0.000 2.379 151 K HA 0.332 4.652 4.320 -0.000 0.000 0.284 151 K C -0.281 176.231 176.600 -0.147 0.000 1.044 151 K CA -0.326 55.947 56.287 -0.023 0.000 0.974 151 K CB 0.904 33.343 32.500 -0.101 0.000 0.962 151 K HN 0.164 nan 8.250 nan 0.000 0.474 152 A N 4.964 127.599 122.820 -0.308 0.000 2.409 152 A HA 0.199 4.519 4.320 -0.000 0.000 0.262 152 A C -1.006 176.112 177.584 -0.778 0.000 1.113 152 A CA -0.098 51.447 52.037 -0.821 0.000 0.790 152 A CB 0.039 18.642 19.000 -0.661 0.000 1.046 152 A HN 0.690 nan 8.150 nan 0.000 0.496 153 Y N 0.878 120.452 120.300 -1.211 0.000 2.387 153 Y HA 0.417 4.967 4.550 -0.000 0.000 0.330 153 Y C 0.862 176.021 175.900 -1.235 0.000 1.133 153 Y CA -0.313 56.956 58.100 -1.386 0.000 1.152 153 Y CB 1.518 38.544 38.460 -2.391 0.000 1.215 153 Y HN 0.762 nan 8.280 nan 0.000 0.466 154 E N 2.111 121.826 120.200 -0.809 0.000 2.212 154 E HA 0.433 4.783 4.350 -0.000 0.000 0.268 154 E C -1.561 174.832 176.600 -0.345 0.000 0.902 154 E CA -0.760 55.305 56.400 -0.558 0.000 0.779 154 E CB 1.666 31.110 29.700 -0.426 0.000 1.172 154 E HN 0.338 nan 8.360 nan 0.000 0.409 155 F N 1.072 120.955 119.950 -0.112 0.000 2.375 155 F HA 0.337 4.864 4.527 -0.000 0.000 0.313 155 F C 1.116 176.857 175.800 -0.099 0.000 1.176 155 F CA 0.093 58.098 58.000 0.008 0.000 1.142 155 F CB 1.425 40.413 39.000 -0.021 0.000 1.275 155 F HN 0.567 nan 8.300 nan 0.000 0.544 156 T N -3.360 111.296 114.554 0.169 0.000 2.901 156 T HA 0.381 4.731 4.350 -0.000 0.000 0.293 156 T C 0.230 174.960 174.700 0.051 0.000 1.084 156 T CA -0.697 61.436 62.100 0.055 0.000 1.008 156 T CB 1.525 70.415 68.868 0.038 0.000 1.170 156 T HN 0.362 nan 8.240 nan 0.000 0.509 157 S N 0.552 116.266 115.700 0.023 0.000 2.362 157 S HA 0.346 4.816 4.470 -0.000 0.000 0.221 157 S C 1.406 176.040 174.600 0.057 0.000 1.032 157 S CA 0.409 58.627 58.200 0.029 0.000 0.973 157 S CB -0.561 62.640 63.200 0.002 0.000 0.849 157 S HN 1.111 nan 8.310 nan 0.000 0.465 158 A N 2.034 124.877 122.820 0.038 0.000 2.366 158 A HA 0.462 4.782 4.320 -0.000 0.000 0.249 158 A C 0.637 178.253 177.584 0.054 0.000 1.084 158 A CA -0.135 51.926 52.037 0.041 0.000 0.794 158 A CB -0.103 18.910 19.000 0.022 0.000 1.034 158 A HN 0.351 nan 8.150 nan 0.000 0.491 159 T N 0.286 114.872 114.554 0.054 0.000 2.884 159 T HA 0.371 4.721 4.350 -0.000 0.000 0.298 159 T C 0.158 174.875 174.700 0.027 0.000 0.998 159 T CA -0.292 61.835 62.100 0.044 0.000 1.124 159 T CB 0.537 69.433 68.868 0.046 0.000 0.931 159 T HN 0.699 nan 8.240 nan 0.000 0.531 160 Q N 2.575 122.388 119.800 0.021 0.000 2.337 160 Q HA 0.320 4.660 4.340 -0.000 0.000 0.270 160 Q C 0.620 176.629 176.000 0.014 0.000 1.002 160 Q CA 0.391 56.203 55.803 0.015 0.000 0.888 160 Q CB 0.806 29.550 28.738 0.010 0.000 1.222 160 Q HN 0.806 nan 8.270 nan 0.000 0.400 161 S N 2.070 117.778 115.700 0.014 0.000 2.514 161 S HA 0.045 4.515 4.470 -0.000 0.000 0.223 161 S C -0.314 174.297 174.600 0.018 0.000 1.046 161 S CA -0.089 58.120 58.200 0.015 0.000 0.914 161 S CB 0.250 63.457 63.200 0.013 0.000 0.807 161 S HN 0.755 nan 8.310 nan 0.000 0.497 162 D N 3.070 123.480 120.400 0.015 0.000 2.363 162 D HA 0.001 4.641 4.640 -0.000 0.000 0.263 162 D C 1.262 177.580 176.300 0.031 0.000 1.258 162 D CA -0.042 53.970 54.000 0.019 0.000 0.907 162 D CB 0.706 41.512 40.800 0.011 0.000 1.107 162 D HN 0.460 nan 8.370 nan 0.000 0.495 163 Q N 1.517 121.343 119.800 0.042 0.000 2.437 163 Q HA -0.140 4.199 4.340 -0.000 0.000 0.210 163 Q C 1.147 177.204 176.000 0.096 0.000 0.972 163 Q CA 1.263 57.106 55.803 0.066 0.000 0.903 163 Q CB -0.370 28.404 28.738 0.060 0.000 0.967 163 Q HN 0.443 nan 8.270 nan 0.000 0.486 164 T N -2.655 111.945 114.554 0.077 0.000 3.113 164 T HA 0.176 4.526 4.350 -0.000 0.000 0.256 164 T C 0.434 175.191 174.700 0.097 0.000 1.131 164 T CA -0.113 62.048 62.100 0.101 0.000 1.074 164 T CB 0.186 69.096 68.868 0.070 0.000 0.944 164 T HN 0.145 nan 8.240 nan 0.000 0.516 165 K N 0.211 120.638 120.400 0.044 0.000 2.245 165 K HA 0.689 5.009 4.320 -0.000 0.000 0.234 165 K C -0.771 175.737 176.600 -0.154 0.000 1.021 165 K CA -0.984 55.286 56.287 -0.028 0.000 0.898 165 K CB 2.113 34.609 32.500 -0.008 0.000 1.163 165 K HN -0.097 nan 8.250 nan 0.000 0.459 166 V N 1.285 121.045 119.914 -0.258 0.000 2.904 166 V HA 0.027 4.147 4.120 -0.000 0.000 0.305 166 V C -0.152 175.841 176.094 -0.168 0.000 1.067 166 V CA -0.268 61.784 62.300 -0.413 0.000 1.044 166 V CB 1.570 33.085 31.823 -0.513 0.000 1.050 166 V HN 0.614 nan 8.190 nan 0.000 0.475 167 Q N 2.019 121.732 119.800 -0.145 0.000 2.409 167 Q HA 0.066 4.406 4.340 -0.000 0.000 0.240 167 Q C 0.993 176.971 176.000 -0.036 0.000 1.226 167 Q CA 0.708 56.473 55.803 -0.064 0.000 0.895 167 Q CB 0.334 29.041 28.738 -0.052 0.000 1.491 167 Q HN 0.924 nan 8.270 nan 0.000 0.509 168 T N -0.161 114.410 114.554 0.028 0.000 3.160 168 T HA 0.247 4.597 4.350 -0.000 0.000 0.257 168 T C 0.758 175.577 174.700 0.199 0.000 1.147 168 T CA 0.172 62.364 62.100 0.154 0.000 1.064 168 T CB -0.037 68.925 68.868 0.156 0.000 0.949 168 T HN 0.569 nan 8.240 nan 0.000 0.526 169 A N 1.643 124.496 122.820 0.055 0.000 2.540 169 A HA 0.340 4.660 4.320 -0.000 0.000 0.264 169 A C 1.462 178.993 177.584 -0.088 0.000 1.080 169 A CA -0.363 51.671 52.037 -0.006 0.000 0.776 169 A CB -0.652 18.292 19.000 -0.093 0.000 1.011 169 A HN 0.423 nan 8.150 nan 0.000 0.514 170 I N 3.269 123.814 120.570 -0.042 0.000 2.145 170 I HA -0.320 3.850 4.170 -0.000 0.000 0.244 170 I C 2.493 178.436 176.117 -0.291 0.000 1.075 170 I CA 2.584 63.727 61.300 -0.261 0.000 1.332 170 I CB -0.348 37.508 38.000 -0.239 0.000 1.033 170 I HN 0.879 nan 8.210 nan 0.000 0.410 171 H N -0.383 118.572 119.070 -0.191 0.000 2.541 171 H HA -0.054 4.502 4.556 -0.000 0.000 0.289 171 H C 0.975 176.233 175.328 -0.117 0.000 1.054 171 H CA 1.618 57.570 56.048 -0.160 0.000 1.250 171 H CB -1.220 28.477 29.762 -0.109 0.000 1.369 171 H HN 0.562 nan 8.280 nan 0.000 0.578 172 N N 0.045 118.492 118.700 -0.422 0.000 2.177 172 N HA 0.345 5.085 4.740 -0.000 0.000 0.218 172 N C 0.570 175.971 175.510 -0.183 0.000 1.182 172 N CA 0.327 53.218 53.050 -0.266 0.000 0.882 172 N CB 0.724 39.035 38.487 -0.293 0.000 1.052 172 N HN 0.354 nan 8.380 nan 0.000 0.519 173 A N 0.833 123.505 122.820 -0.247 0.000 2.774 173 A HA -0.236 4.084 4.320 -0.000 0.000 0.290 173 A C 1.618 179.187 177.584 -0.025 0.000 1.484 173 A CA 1.246 53.140 52.037 -0.238 0.000 0.863 173 A CB -2.167 16.732 19.000 -0.169 0.000 0.989 173 A HN 0.656 nan 8.150 nan 0.000 0.554 174 G N -3.416 105.363 108.800 -0.036 0.000 2.168 174 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.263 174 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.263 174 G C 0.537 175.371 174.900 -0.111 0.000 0.977 174 G CA 1.221 46.265 45.100 -0.093 0.000 0.659 174 G HN 1.226 nan 8.290 nan 0.000 0.533 175 M N -0.640 118.916 119.600 -0.074 0.000 2.300 175 M HA 0.393 4.873 4.480 -0.000 0.000 0.313 175 M C 1.667 177.954 176.300 -0.023 0.000 0.988 175 M CA 0.747 56.023 55.300 -0.041 0.000 1.012 175 M CB 1.091 33.682 32.600 -0.015 0.000 1.586 175 M HN 1.113 nan 8.290 nan 0.000 0.562 176 G N 1.973 110.748 108.800 -0.042 0.000 2.147 176 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 176 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 176 G C -0.097 174.794 174.900 -0.015 0.000 1.005 176 G CA 0.246 45.328 45.100 -0.030 0.000 0.713 176 G HN 0.501 nan 8.290 nan 0.000 0.515 177 V N -3.043 116.862 119.914 -0.015 0.000 3.181 177 V HA 1.011 5.131 4.120 -0.000 0.000 0.314 177 V C 0.844 176.939 176.094 0.001 0.000 1.173 177 V CA -0.590 61.713 62.300 0.006 0.000 1.052 177 V CB 1.579 33.421 31.823 0.032 0.000 1.123 177 V HN 1.329 nan 8.190 nan 0.000 0.454 178 G N -0.439 108.374 108.800 0.021 0.000 2.349 178 G HA2 0.410 4.370 3.960 -0.000 0.000 0.281 178 G HA3 0.410 4.370 3.960 -0.000 0.000 0.281 178 G C 0.571 175.501 174.900 0.050 0.000 1.182 178 G CA 0.257 45.379 45.100 0.037 0.000 0.899 178 G HN 1.152 nan 8.290 nan 0.000 0.455 179 V N 3.364 123.303 119.914 0.041 0.000 2.568 179 V HA -0.110 4.010 4.120 -0.000 0.000 0.253 179 V C 2.454 178.691 176.094 0.239 0.000 1.072 179 V CA 2.720 65.060 62.300 0.066 0.000 1.084 179 V CB -0.431 31.357 31.823 -0.060 0.000 0.676 179 V HN 0.755 nan 8.190 nan 0.000 0.469 180 G N -0.626 108.320 108.800 0.243 0.000 2.848 180 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.208 180 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.208 180 G C 1.034 176.011 174.900 0.129 0.000 1.152 180 G CA 0.402 45.682 45.100 0.300 0.000 0.789 180 G HN 0.570 nan 8.290 nan 0.000 0.531 181 N N 0.058 118.804 118.700 0.077 0.000 2.203 181 N HA 0.167 4.907 4.740 -0.000 0.000 0.207 181 N C 1.711 177.192 175.510 -0.048 0.000 1.130 181 N CA -0.147 52.904 53.050 0.001 0.000 0.861 181 N CB 0.459 38.943 38.487 -0.004 0.000 1.005 181 N HN 0.243 nan 8.380 nan 0.000 0.507 182 L N 0.782 122.006 121.223 0.002 0.000 2.549 182 L HA -0.058 4.282 4.340 -0.000 0.000 0.229 182 L C 1.772 178.574 176.870 -0.114 0.000 1.158 182 L CA 0.898 55.760 54.840 0.037 0.000 0.842 182 L CB -0.678 41.444 42.059 0.105 0.000 0.952 182 L HN 0.199 nan 8.230 nan 0.000 0.452 183 T N -2.326 112.068 114.554 -0.266 0.000 3.098 183 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 183 T C 1.465 176.029 174.700 -0.227 0.000 1.145 183 T CA 0.495 62.283 62.100 -0.519 0.000 1.092 183 T CB -0.534 68.072 68.868 -0.438 0.000 0.908 183 T HN 0.363 nan 8.240 nan 0.000 0.526 184 I N -2.485 117.951 120.570 -0.223 0.000 3.291 184 I HA 0.293 4.462 4.170 -0.000 0.000 0.279 184 I C -0.022 176.001 176.117 -0.157 0.000 1.294 184 I CA -1.010 60.174 61.300 -0.195 0.000 1.428 184 I CB -1.334 36.502 38.000 -0.274 0.000 1.070 184 I HN 0.048 nan 8.210 nan 0.000 0.478 185 Y N 1.276 121.596 120.300 0.033 0.000 2.453 185 Y HA 0.589 5.139 4.550 -0.000 0.000 0.326 185 Y C -2.177 173.710 175.900 -0.020 0.000 1.186 185 Y CA -3.297 54.816 58.100 0.023 0.000 1.200 185 Y CB -0.029 38.450 38.460 0.032 0.000 1.247 185 Y HN -0.208 nan 8.280 nan 0.000 0.482 186 P HA 0.012 nan 4.420 nan 0.000 0.260 186 P C -0.762 176.526 177.300 -0.020 0.000 1.185 186 P CA 1.010 64.009 63.100 -0.169 0.000 0.763 186 P CB 0.085 31.592 31.700 -0.321 0.000 0.776 187 H N 1.641 120.608 119.070 -0.171 0.000 2.948 187 H HA 0.648 5.204 4.556 -0.000 0.000 0.315 187 H C -1.666 173.537 175.328 -0.209 0.000 1.360 187 H CA -0.941 54.982 56.048 -0.209 0.000 1.125 187 H CB 1.397 30.985 29.762 -0.289 0.000 1.844 187 H HN 0.354 nan 8.280 nan 0.000 0.529 188 Q N 0.206 119.851 119.800 -0.257 0.000 2.482 188 Q HA 0.391 4.731 4.340 -0.000 0.000 0.286 188 Q C -2.051 173.846 176.000 -0.170 0.000 1.007 188 Q CA -0.685 54.999 55.803 -0.197 0.000 0.801 188 Q CB 2.870 31.545 28.738 -0.105 0.000 1.455 188 Q HN 0.613 nan 8.270 nan 0.000 0.398 189 W N 2.549 123.876 121.300 0.046 0.000 2.606 189 W HA 0.618 5.278 4.660 -0.000 0.000 0.332 189 W C -0.557 175.990 176.519 0.048 0.000 1.052 189 W CA -0.423 56.955 57.345 0.055 0.000 1.223 189 W CB 1.138 30.623 29.460 0.043 0.000 1.383 189 W HN 0.394 nan 8.180 nan 0.000 0.524 190 I N 4.008 124.769 120.570 0.318 0.000 2.388 190 I HA 0.093 4.263 4.170 -0.000 0.000 0.281 190 I C -0.191 176.096 176.117 0.284 0.000 1.046 190 I CA -0.635 60.803 61.300 0.230 0.000 1.187 190 I CB 0.360 38.458 38.000 0.163 0.000 1.351 190 I HN 0.317 nan 8.210 nan 0.000 0.472 191 N N 6.640 125.480 118.700 0.232 0.000 2.439 191 N HA 0.264 5.004 4.740 -0.000 0.000 0.249 191 N C 0.897 176.512 175.510 0.175 0.000 1.003 191 N CA -0.248 52.922 53.050 0.200 0.000 0.942 191 N CB 1.182 39.736 38.487 0.111 0.000 1.115 191 N HN 0.546 nan 8.380 nan 0.000 0.505 192 L N 2.354 123.706 121.223 0.216 0.000 2.197 192 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 192 L C 2.320 179.253 176.870 0.106 0.000 1.095 192 L CA 1.143 56.084 54.840 0.170 0.000 0.764 192 L CB -0.198 41.968 42.059 0.179 0.000 0.897 192 L HN 0.608 nan 8.230 nan 0.000 0.436 193 R N -0.196 120.357 120.500 0.088 0.000 2.148 193 R HA -0.138 4.202 4.340 -0.000 0.000 0.223 193 R C 2.065 178.386 176.300 0.035 0.000 1.088 193 R CA 1.827 57.955 56.100 0.046 0.000 0.985 193 R CB 0.080 30.399 30.300 0.033 0.000 0.880 193 R HN 0.531 nan 8.270 nan 0.000 0.451 194 T N -4.045 110.540 114.554 0.051 0.000 3.115 194 T HA 0.203 4.553 4.350 -0.000 0.000 0.256 194 T C 0.443 175.175 174.700 0.053 0.000 0.970 194 T CA -0.409 61.717 62.100 0.043 0.000 1.010 194 T CB 0.018 68.907 68.868 0.036 0.000 1.151 194 T HN 0.083 nan 8.240 nan 0.000 0.479 195 N N 1.846 120.591 118.700 0.075 0.000 2.491 195 N HA 0.542 5.282 4.740 -0.000 0.000 0.279 195 N C 0.414 175.968 175.510 0.072 0.000 1.236 195 N CA -0.467 52.629 53.050 0.075 0.000 0.982 195 N CB 0.757 39.302 38.487 0.096 0.000 1.194 195 N HN 0.363 nan 8.380 nan 0.000 0.582 196 N N -1.124 117.609 118.700 0.056 0.000 1.899 196 N HA 0.007 4.747 4.740 -0.000 0.000 0.223 196 N C -1.492 174.021 175.510 0.005 0.000 1.411 196 N CA 0.091 53.166 53.050 0.043 0.000 0.737 196 N CB 0.304 38.813 38.487 0.036 0.000 1.100 196 N HN 0.498 nan 8.380 nan 0.000 0.527 197 S N -0.464 115.228 115.700 -0.013 0.000 2.627 197 S HA 0.807 5.277 4.470 -0.000 0.000 0.268 197 S C -1.790 172.758 174.600 -0.087 0.000 1.130 197 S CA -0.280 57.844 58.200 -0.126 0.000 0.819 197 S CB 1.390 64.460 63.200 -0.216 0.000 1.100 197 S HN 0.559 nan 8.310 nan 0.000 0.465 198 A N 0.646 123.366 122.820 -0.168 0.000 2.455 198 A HA 0.850 5.170 4.320 -0.000 0.000 0.300 198 A C -0.709 176.839 177.584 -0.061 0.000 1.040 198 A CA -0.717 51.277 52.037 -0.073 0.000 0.697 198 A CB 1.797 20.762 19.000 -0.059 0.000 1.265 198 A HN 0.990 nan 8.150 nan 0.000 0.407 199 T N 2.476 117.044 114.554 0.024 0.000 2.840 199 T HA 0.600 4.950 4.350 -0.000 0.000 0.287 199 T C -0.677 174.021 174.700 -0.003 0.000 0.991 199 T CA 0.035 62.182 62.100 0.079 0.000 0.964 199 T CB 0.435 69.408 68.868 0.175 0.000 0.954 199 T HN 0.463 nan 8.240 nan 0.000 0.438 200 I N 2.720 123.264 120.570 -0.044 0.000 2.466 200 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 200 I C -0.544 175.479 176.117 -0.157 0.000 1.026 200 I CA -1.187 60.044 61.300 -0.115 0.000 1.078 200 I CB 2.201 40.113 38.000 -0.146 0.000 1.249 200 I HN 0.279 nan 8.210 nan 0.000 0.429 201 V N 6.707 126.491 119.914 -0.217 0.000 2.333 201 V HA 0.363 4.483 4.120 -0.000 0.000 0.274 201 V C 0.221 176.101 176.094 -0.357 0.000 1.028 201 V CA -0.399 61.695 62.300 -0.342 0.000 0.851 201 V CB 1.138 32.615 31.823 -0.577 0.000 1.000 201 V HN 0.586 nan 8.190 nan 0.000 0.456 202 M N 8.610 128.002 119.600 -0.346 0.000 2.113 202 M HA 0.449 4.929 4.480 -0.000 0.000 0.352 202 M C -2.388 173.747 176.300 -0.275 0.000 1.170 202 M CA -2.376 52.708 55.300 -0.360 0.000 1.053 202 M CB 1.752 33.988 32.600 -0.607 0.000 1.601 202 M HN 0.332 nan 8.290 nan 0.000 0.459 203 P HA 0.145 nan 4.420 nan 0.000 0.279 203 P C -1.079 176.201 177.300 -0.033 0.000 1.276 203 P CA -0.468 62.551 63.100 -0.135 0.000 0.801 203 P CB 0.708 32.365 31.700 -0.072 0.000 1.127 204 Y N 0.875 121.110 120.300 -0.108 0.000 2.436 204 Y HA 0.337 4.887 4.550 -0.000 0.000 0.336 204 Y C -0.167 175.721 175.900 -0.020 0.000 1.049 204 Y CA 0.278 58.348 58.100 -0.050 0.000 1.294 204 Y CB -0.303 38.114 38.460 -0.072 0.000 1.179 204 Y HN 0.085 nan 8.280 nan 0.000 0.520 205 I N 7.579 127.863 120.570 -0.477 0.000 2.439 205 I HA 0.373 4.543 4.170 -0.000 0.000 0.285 205 I C -0.661 175.153 176.117 -0.504 0.000 1.021 205 I CA -0.461 60.627 61.300 -0.354 0.000 1.091 205 I CB 1.497 39.402 38.000 -0.158 0.000 1.242 205 I HN 0.744 nan 8.210 nan 0.000 0.439 206 N N 2.029 120.504 118.700 -0.374 0.000 3.185 206 N HA 0.145 4.885 4.740 -0.000 0.000 0.238 206 N C 0.196 175.680 175.510 -0.044 0.000 1.451 206 N CA -0.296 52.625 53.050 -0.215 0.000 0.888 206 N CB 1.746 40.041 38.487 -0.321 0.000 1.413 206 N HN 0.494 nan 8.380 nan 0.000 0.511 207 S N -0.706 115.010 115.700 0.027 0.000 2.575 207 S HA 0.189 4.659 4.470 -0.000 0.000 0.215 207 S C 0.435 175.072 174.600 0.062 0.000 0.966 207 S CA 0.021 58.243 58.200 0.037 0.000 0.911 207 S CB -0.579 62.642 63.200 0.035 0.000 0.780 207 S HN 0.416 nan 8.310 nan 0.000 0.514 208 V N -2.735 117.239 119.914 0.100 0.000 2.962 208 V HA 0.585 4.705 4.120 -0.000 0.000 0.313 208 V C -2.036 174.165 176.094 0.179 0.000 1.099 208 V CA -2.237 60.131 62.300 0.113 0.000 0.971 208 V CB 1.518 33.403 31.823 0.103 0.000 1.028 208 V HN -0.114 nan 8.190 nan 0.000 0.430 209 P HA -0.054 nan 4.420 nan 0.000 0.218 209 P C 0.320 177.647 177.300 0.045 0.000 1.148 209 P CA 1.473 64.639 63.100 0.110 0.000 0.822 209 P CB 0.299 32.023 31.700 0.039 0.000 0.784 210 M N -2.241 117.379 119.600 0.032 0.000 2.683 210 M HA 0.431 4.911 4.480 -0.000 0.000 0.274 210 M C -1.210 175.114 176.300 0.039 0.000 1.272 210 M CA -0.676 54.578 55.300 -0.077 0.000 0.833 210 M CB 2.768 35.273 32.600 -0.158 0.000 1.708 210 M HN -0.285 nan 8.290 nan 0.000 0.463 211 D N 0.067 120.476 120.400 0.015 0.000 2.639 211 D HA 0.224 4.864 4.640 -0.000 0.000 0.271 211 D C -1.772 174.510 176.300 -0.030 0.000 1.254 211 D CA -0.416 53.610 54.000 0.044 0.000 0.810 211 D CB 1.988 42.921 40.800 0.222 0.000 1.351 211 D HN 0.631 nan 8.370 nan 0.000 0.427 212 N N 1.525 120.219 118.700 -0.011 0.000 2.497 212 N HA 0.072 4.812 4.740 -0.000 0.000 0.271 212 N C 0.928 176.463 175.510 0.041 0.000 1.142 212 N CA 0.081 53.141 53.050 0.016 0.000 0.965 212 N CB 0.820 39.376 38.487 0.114 0.000 1.077 212 N HN 0.413 nan 8.380 nan 0.000 0.462 213 M N 2.817 122.399 119.600 -0.030 0.000 2.595 213 M HA 0.004 4.484 4.480 -0.000 0.000 0.248 213 M C 0.507 176.668 176.300 -0.232 0.000 1.119 213 M CA 0.650 55.873 55.300 -0.128 0.000 1.079 213 M CB 0.042 32.521 32.600 -0.202 0.000 1.472 213 M HN 0.481 nan 8.290 nan 0.000 0.501 214 F N -0.166 119.799 119.950 0.024 0.000 2.383 214 F HA 0.141 4.668 4.527 -0.000 0.000 0.287 214 F C 2.531 178.262 175.800 -0.116 0.000 1.069 214 F CA 0.792 58.782 58.000 -0.017 0.000 1.402 214 F CB -0.360 38.642 39.000 0.004 0.000 1.116 214 F HN 0.000 nan 8.300 nan 0.000 0.549 215 R N -0.503 120.069 120.500 0.120 0.000 2.189 215 R HA -0.083 4.257 4.340 -0.000 0.000 0.218 215 R C -0.051 176.182 176.300 -0.112 0.000 1.074 215 R CA 0.846 56.944 56.100 -0.002 0.000 0.991 215 R CB -0.248 30.095 30.300 0.072 0.000 0.883 215 R HN 0.330 nan 8.270 nan 0.000 0.457 216 H N -1.028 117.909 119.070 -0.222 0.000 2.658 216 H HA 0.167 4.723 4.556 -0.000 0.000 0.337 216 H C -1.442 173.760 175.328 -0.211 0.000 1.009 216 H CA -0.844 55.077 56.048 -0.212 0.000 1.231 216 H CB 0.816 30.550 29.762 -0.047 0.000 1.508 216 H HN -0.000 nan 8.280 nan 0.000 0.517 217 Y N 5.007 125.436 120.300 0.216 0.000 2.595 217 Y HA 0.062 4.612 4.550 -0.000 0.000 0.347 217 Y C 1.393 177.234 175.900 -0.098 0.000 1.025 217 Y CA -0.770 57.341 58.100 0.018 0.000 1.295 217 Y CB 0.158 38.630 38.460 0.020 0.000 1.147 217 Y HN 0.675 nan 8.280 nan 0.000 0.515 218 N N 2.965 121.585 118.700 -0.133 0.000 2.149 218 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 218 N C -0.080 175.507 175.510 0.129 0.000 1.019 218 N CA 1.472 54.430 53.050 -0.153 0.000 0.857 218 N CB -0.067 38.400 38.487 -0.033 0.000 0.997 218 N HN 0.604 nan 8.380 nan 0.000 0.426 219 F N -2.156 117.822 119.950 0.046 0.000 2.693 219 F HA 0.527 5.054 4.527 -0.000 0.000 0.309 219 F C -1.251 174.625 175.800 0.128 0.000 1.129 219 F CA -1.106 56.914 58.000 0.033 0.000 0.948 219 F CB 1.267 40.250 39.000 -0.028 0.000 1.315 219 F HN -0.415 nan 8.300 nan 0.000 0.447 220 T N 3.393 118.050 114.554 0.172 0.000 2.824 220 T HA 0.548 4.898 4.350 -0.000 0.000 0.282 220 T C -1.327 173.585 174.700 0.354 0.000 0.993 220 T CA -0.453 61.745 62.100 0.164 0.000 0.967 220 T CB 1.486 70.375 68.868 0.034 0.000 0.960 220 T HN 0.790 nan 8.240 nan 0.000 0.441 221 L N 4.686 126.199 121.223 0.484 0.000 2.276 221 L HA 0.642 4.982 4.340 -0.000 0.000 0.286 221 L C -0.765 176.446 176.870 0.568 0.000 1.061 221 L CA 0.061 55.203 54.840 0.503 0.000 0.807 221 L CB 0.241 42.630 42.059 0.550 0.000 1.177 221 L HN 0.652 nan 8.230 nan 0.000 0.429 222 M N 5.492 125.358 119.600 0.442 0.000 2.321 222 M HA 0.508 4.988 4.480 -0.000 0.000 0.315 222 M C -1.194 175.365 176.300 0.432 0.000 1.052 222 M CA -0.784 54.819 55.300 0.504 0.000 0.936 222 M CB 2.209 35.056 32.600 0.412 0.000 1.639 222 M HN 0.272 nan 8.290 nan 0.000 0.433 223 V N 5.105 125.345 119.914 0.544 0.000 2.376 223 V HA 0.538 4.658 4.120 -0.000 0.000 0.287 223 V C -0.585 175.764 176.094 0.424 0.000 1.015 223 V CA -0.408 62.155 62.300 0.438 0.000 0.834 223 V CB 1.482 33.605 31.823 0.500 0.000 1.001 223 V HN 0.720 nan 8.190 nan 0.000 0.428 224 I N 6.774 127.497 120.570 0.255 0.000 2.418 224 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 224 I C -2.640 173.590 176.117 0.188 0.000 1.008 224 I CA -2.180 59.213 61.300 0.155 0.000 1.104 224 I CB 2.839 40.897 38.000 0.096 0.000 1.264 224 I HN 0.382 nan 8.210 nan 0.000 0.438 225 P HA 0.151 nan 4.420 nan 0.000 0.273 225 P C 0.036 177.481 177.300 0.240 0.000 1.319 225 P CA 0.038 63.231 63.100 0.154 0.000 0.885 225 P CB 0.123 31.917 31.700 0.157 0.000 1.015 226 F N 2.290 122.379 119.950 0.231 0.000 2.416 226 F HA 0.006 4.533 4.527 -0.000 0.000 0.296 226 F C 1.034 176.943 175.800 0.181 0.000 1.099 226 F CA 0.985 59.113 58.000 0.213 0.000 1.427 226 F CB 0.417 39.603 39.000 0.310 0.000 1.079 226 F HN 0.022 nan 8.300 nan 0.000 0.536 227 V N 0.870 121.026 119.914 0.403 0.000 2.407 227 V HA 0.199 4.319 4.120 -0.000 0.000 0.291 227 V C -0.134 176.184 176.094 0.374 0.000 1.018 227 V CA -1.598 60.881 62.300 0.298 0.000 0.842 227 V CB 1.498 33.465 31.823 0.240 0.000 0.996 227 V HN -0.065 nan 8.190 nan 0.000 0.426 228 K N 3.376 123.945 120.400 0.281 0.000 2.518 228 K HA 0.158 4.478 4.320 -0.000 0.000 0.276 228 K C -0.003 176.724 176.600 0.212 0.000 0.974 228 K CA -0.053 56.412 56.287 0.298 0.000 0.986 228 K CB 0.599 33.193 32.500 0.157 0.000 0.901 228 K HN 0.502 nan 8.250 nan 0.000 0.497 229 L N 2.761 124.038 121.223 0.090 0.000 2.410 229 L HA 0.060 4.400 4.340 -0.000 0.000 0.273 229 L C -0.490 176.301 176.870 -0.131 0.000 1.144 229 L CA 0.548 55.198 54.840 -0.316 0.000 0.863 229 L CB 0.497 42.036 42.059 -0.867 0.000 1.140 229 L HN 0.710 nan 8.230 nan 0.000 0.463 230 D N 3.544 123.899 120.400 -0.076 0.000 2.661 230 D HA 0.597 5.237 4.640 -0.000 0.000 0.228 230 D C -1.551 174.693 176.300 -0.093 0.000 1.210 230 D CA 0.071 53.959 54.000 -0.188 0.000 0.826 230 D CB 1.735 42.456 40.800 -0.132 0.000 1.542 230 D HN 0.363 nan 8.370 nan 0.000 0.447 231 Y N -0.819 119.384 120.300 -0.161 0.000 2.713 231 Y HA 0.771 5.321 4.550 -0.000 0.000 0.335 231 Y C -0.643 175.156 175.900 -0.167 0.000 1.222 231 Y CA -1.127 56.809 58.100 -0.273 0.000 1.061 231 Y CB 0.180 38.280 38.460 -0.601 0.000 1.314 231 Y HN 0.373 nan 8.280 nan 0.000 0.453 232 A N 0.388 123.241 122.820 0.055 0.000 3.516 232 A HA 0.325 4.645 4.320 -0.000 0.000 0.164 232 A C 0.076 177.705 177.584 0.074 0.000 1.887 232 A CA 0.134 52.186 52.037 0.025 0.000 0.978 232 A CB -0.590 18.418 19.000 0.014 0.000 1.863 232 A HN 0.865 nan 8.150 nan 0.000 0.697 233 D N 0.897 121.307 120.400 0.016 0.000 2.941 233 D HA 0.047 4.687 4.640 -0.000 0.000 0.236 233 D C 0.123 176.411 176.300 -0.020 0.000 1.147 233 D CA 0.350 54.355 54.000 0.007 0.000 0.975 233 D CB -0.859 39.933 40.800 -0.014 0.000 1.162 233 D HN 0.233 nan 8.370 nan 0.000 0.444 234 T N -1.542 113.005 114.554 -0.013 0.000 2.909 234 T HA 0.462 4.812 4.350 -0.000 0.000 0.286 234 T C 1.282 175.940 174.700 -0.070 0.000 1.002 234 T CA -0.208 61.846 62.100 -0.076 0.000 1.074 234 T CB 1.538 70.328 68.868 -0.131 0.000 0.984 234 T HN 0.162 nan 8.240 nan 0.000 0.495 235 A N 3.487 126.260 122.820 -0.078 0.000 2.066 235 A HA 0.208 4.528 4.320 -0.000 0.000 0.218 235 A C 1.440 178.954 177.584 -0.116 0.000 1.157 235 A CA 0.425 52.419 52.037 -0.072 0.000 0.670 235 A CB -0.417 18.546 19.000 -0.062 0.000 0.804 235 A HN 0.719 nan 8.150 nan 0.000 0.453 236 S N 0.053 115.650 115.700 -0.172 0.000 2.549 236 S HA 0.331 4.801 4.470 -0.000 0.000 0.279 236 S C 1.366 175.753 174.600 -0.356 0.000 1.321 236 S CA 0.212 58.253 58.200 -0.265 0.000 1.054 236 S CB 1.240 64.292 63.200 -0.247 0.000 0.899 236 S HN 0.676 nan 8.310 nan 0.000 0.497 237 T N 0.858 115.201 114.554 -0.350 0.000 3.480 237 T HA 0.192 4.542 4.350 -0.000 0.000 0.229 237 T C 0.485 175.098 174.700 -0.145 0.000 0.944 237 T CA -0.128 61.859 62.100 -0.188 0.000 1.388 237 T CB -0.562 68.340 68.868 0.057 0.000 1.180 237 T HN 0.625 nan 8.240 nan 0.000 0.414 238 Y N 1.231 121.531 120.300 -0.000 0.000 2.300 238 Y HA 0.707 5.257 4.550 -0.000 0.000 0.328 238 Y C -0.671 175.229 175.900 0.001 0.000 1.270 238 Y CA -1.886 56.243 58.100 0.049 0.000 1.352 238 Y CB 0.515 39.030 38.460 0.092 0.000 1.286 238 Y HN 0.022 nan 8.280 nan 0.000 0.536 239 V N 3.918 123.960 119.914 0.213 0.000 2.378 239 V HA 0.366 4.486 4.120 -0.000 0.000 0.288 239 V C -2.344 173.931 176.094 0.302 0.000 1.016 239 V CA -2.185 60.188 62.300 0.122 0.000 0.840 239 V CB 1.327 33.172 31.823 0.037 0.000 0.994 239 V HN 0.680 nan 8.190 nan 0.000 0.431 240 P HA 0.360 nan 4.420 nan 0.000 0.271 240 P C -0.692 176.685 177.300 0.129 0.000 1.218 240 P CA -0.018 63.204 63.100 0.204 0.000 0.780 240 P CB 0.743 32.542 31.700 0.164 0.000 0.901 241 I N 1.639 122.234 120.570 0.040 0.000 2.436 241 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 241 I C -0.225 175.845 176.117 -0.078 0.000 1.010 241 I CA -0.236 61.041 61.300 -0.038 0.000 1.098 241 I CB 2.018 39.916 38.000 -0.169 0.000 1.266 241 I HN 0.161 nan 8.210 nan 0.000 0.434 242 T N 5.356 119.861 114.554 -0.082 0.000 2.841 242 T HA 0.512 4.862 4.350 -0.000 0.000 0.283 242 T C -0.462 174.143 174.700 -0.157 0.000 1.000 242 T CA -0.500 61.543 62.100 -0.096 0.000 0.977 242 T CB 2.262 71.100 68.868 -0.050 0.000 0.979 242 T HN 0.141 nan 8.240 nan 0.000 0.446 243 V N 3.405 123.194 119.914 -0.209 0.000 2.384 243 V HA 0.547 4.667 4.120 -0.000 0.000 0.287 243 V C 0.019 176.040 176.094 -0.123 0.000 1.020 243 V CA -0.603 61.540 62.300 -0.262 0.000 0.850 243 V CB 1.674 33.162 31.823 -0.557 0.000 0.987 243 V HN 0.997 nan 8.190 nan 0.000 0.436 244 T N 4.555 119.086 114.554 -0.037 0.000 2.812 244 T HA 0.628 4.978 4.350 -0.000 0.000 0.282 244 T C -0.681 174.130 174.700 0.184 0.000 0.990 244 T CA -0.412 61.729 62.100 0.069 0.000 0.960 244 T CB 1.667 70.538 68.868 0.005 0.000 0.948 244 T HN 0.663 nan 8.240 nan 0.000 0.438 245 V N 1.607 121.685 119.914 0.273 0.000 2.841 245 V HA 0.960 5.080 4.120 -0.000 0.000 0.310 245 V C -1.448 174.803 176.094 0.261 0.000 1.090 245 V CA -0.863 61.598 62.300 0.268 0.000 0.930 245 V CB 1.689 33.559 31.823 0.079 0.000 1.014 245 V HN 1.092 nan 8.190 nan 0.000 0.425 246 A N 6.689 129.535 122.820 0.043 0.000 2.319 246 A HA 0.956 5.276 4.320 -0.000 0.000 0.310 246 A C -3.017 174.457 177.584 -0.184 0.000 1.152 246 A CA -1.932 49.934 52.037 -0.283 0.000 0.783 246 A CB 1.626 19.981 19.000 -1.076 0.000 1.184 246 A HN 0.730 nan 8.150 nan 0.000 0.474 247 P HA 0.380 nan 4.420 nan 0.000 0.272 247 P C -0.583 176.508 177.300 -0.349 0.000 1.223 247 P CA 0.227 63.110 63.100 -0.362 0.000 0.784 247 P CB 0.538 32.050 31.700 -0.312 0.000 0.923 248 M N 1.449 120.778 119.600 -0.452 0.000 2.267 248 M HA 0.260 4.740 4.480 -0.000 0.000 0.289 248 M C -0.522 175.523 176.300 -0.425 0.000 1.043 248 M CA -0.434 54.642 55.300 -0.372 0.000 0.928 248 M CB 1.598 33.968 32.600 -0.384 0.000 1.613 248 M HN 0.374 nan 8.290 nan 0.000 0.450 249 C N 2.391 121.424 119.300 -0.446 0.000 4.454 249 C HA -0.118 4.342 4.460 -0.000 0.000 0.301 249 C C 0.876 175.538 174.990 -0.546 0.000 1.366 249 C CA 0.323 58.821 59.018 -0.865 0.000 2.016 249 C CB -2.934 24.167 27.740 -1.065 0.000 1.253 249 C HN 0.946 nan 8.230 nan 0.000 0.770 250 A N 1.140 123.825 122.820 -0.226 0.000 2.409 250 A HA 0.545 4.865 4.320 -0.000 0.000 0.262 250 A C 0.329 177.811 177.584 -0.170 0.000 1.113 250 A CA 0.496 52.406 52.037 -0.212 0.000 0.790 250 A CB 0.364 19.378 19.000 0.023 0.000 1.046 250 A HN 0.860 nan 8.150 nan 0.000 0.496 251 E N 1.873 121.795 120.200 -0.464 0.000 2.356 251 E HA 0.671 5.021 4.350 -0.000 0.000 0.275 251 E C -1.934 174.259 176.600 -0.679 0.000 0.904 251 E CA -0.683 55.517 56.400 -0.333 0.000 0.757 251 E CB 1.315 30.989 29.700 -0.043 0.000 1.232 251 E HN 0.551 nan 8.360 nan 0.000 0.442 252 Y N 0.917 121.067 120.300 -0.250 0.000 2.545 252 Y HA 0.520 5.070 4.550 -0.000 0.000 0.348 252 Y C -0.443 175.275 175.900 -0.304 0.000 1.002 252 Y CA -0.930 56.935 58.100 -0.391 0.000 1.039 252 Y CB 2.562 40.498 38.460 -0.874 0.000 1.271 252 Y HN 0.576 nan 8.280 nan 0.000 0.467 253 N N -0.715 118.003 118.700 0.029 0.000 2.455 253 N HA 0.594 5.334 4.740 -0.000 0.000 0.278 253 N C -0.647 175.050 175.510 0.311 0.000 1.291 253 N CA -0.208 52.924 53.050 0.136 0.000 0.780 253 N CB 2.126 40.646 38.487 0.056 0.000 1.520 253 N HN 0.927 nan 8.380 nan 0.000 0.486 254 G N 0.596 109.579 108.800 0.306 0.000 2.385 254 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.294 254 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.294 254 G C -0.629 174.440 174.900 0.283 0.000 1.070 254 G CA -0.191 45.101 45.100 0.321 0.000 1.172 254 G HN 0.445 nan 8.290 nan 0.000 0.516 255 L N 0.639 121.982 121.223 0.200 0.000 2.426 255 L HA 0.869 5.209 4.340 -0.000 0.000 0.271 255 L C 0.692 177.566 176.870 0.007 0.000 1.169 255 L CA 0.427 55.245 54.840 -0.035 0.000 0.836 255 L CB 0.539 42.576 42.059 -0.036 0.000 1.112 255 L HN 0.911 nan 8.230 nan 0.000 0.465 256 R N 3.027 123.525 120.500 -0.004 0.000 3.091 256 R HA 0.496 4.836 4.340 -0.000 0.000 0.266 256 R C -1.233 175.112 176.300 0.075 0.000 0.981 256 R CA -0.753 55.365 56.100 0.031 0.000 0.845 256 R CB -0.024 30.287 30.300 0.018 0.000 1.498 256 R HN 0.609 nan 8.270 nan 0.000 0.437 257 L N -0.009 121.235 121.223 0.034 0.000 2.467 257 L HA 0.682 5.022 4.340 -0.000 0.000 0.270 257 L C 0.302 177.075 176.870 -0.162 0.000 1.205 257 L CA -0.585 54.257 54.840 0.003 0.000 0.828 257 L CB 0.419 42.466 42.059 -0.021 0.000 1.101 257 L HN 0.757 nan 8.230 nan 0.000 0.479 258 A N 2.564 125.109 122.820 -0.458 0.000 2.462 258 A HA 0.128 4.448 4.320 -0.000 0.000 0.243 258 A C 0.203 177.586 177.584 -0.336 0.000 1.076 258 A CA -0.218 51.384 52.037 -0.724 0.000 0.773 258 A CB 0.214 18.514 19.000 -1.167 0.000 1.010 258 A HN 0.884 nan 8.150 nan 0.000 0.493 259 Q N 2.144 121.794 119.800 -0.249 0.000 2.293 259 Q HA 0.409 4.749 4.340 -0.000 0.000 0.263 259 Q C 1.196 177.048 176.000 -0.247 0.000 1.002 259 Q CA 0.211 55.885 55.803 -0.215 0.000 0.910 259 Q CB 0.829 29.425 28.738 -0.237 0.000 1.185 259 Q HN 0.916 nan 8.270 nan 0.000 0.401 260 A N 4.180 126.880 122.820 -0.200 0.000 1.954 260 A HA -0.236 4.084 4.320 -0.000 0.000 0.222 260 A C 0.990 178.472 177.584 -0.170 0.000 1.199 260 A CA 1.641 53.581 52.037 -0.161 0.000 0.657 260 A CB -0.115 18.811 19.000 -0.124 0.000 0.823 260 A HN 0.741 nan 8.150 nan 0.000 0.463 261 Q N 0.000 119.652 119.800 -0.247 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.659 55.803 -0.240 0.000 1.022 261 Q CB 0.000 28.617 28.738 -0.202 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481