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 2g17_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXLNTLIV GASGYAGAEL VSYVNRHPHX TITALTVSAQ SNDAGKLISD DATA SEQUENCE LHPQLKGIVD LPLQPXSDVR DFSADVDVVF LATAHEVSHD LAPQFLQAGC DATA SEQUENCE VVFDLSGAFR VNDRAFYEKY YGFTHQYPEL LEQAVYGLAE WNVDKLNTAN DATA SEQUENCE LIAVPGCYPT AAQLSLKPLI DGGLLDLTQW PVINATSGVS GAGRKAAISN DATA SEQUENCE SFCEVSLQPY GVFTHRHQPE IAVHLGAEVI FTPHLGNFPR GILETITCRL DATA SEQUENCE KAGVTHAQVA DVLQKAYGDK PLVRLYDKGV PALKNVVGLP FCDIGFAVQG DATA SEQUENCE EHLIVVATED NLLKGAAAQA VQCANIRFGF AETQSLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.633 174.600 0.056 0.000 1.055 -2 S CA 0.000 58.239 58.200 0.065 0.000 1.107 -2 S CB 0.000 63.276 63.200 0.126 0.000 0.593 -1 N N 0.571 119.301 118.700 0.050 0.000 2.424 -1 N HA 0.607 5.347 4.740 0.000 0.000 0.257 -1 N C 0.461 176.014 175.510 0.072 0.000 1.250 -1 N CA 0.103 53.186 53.050 0.055 0.000 0.946 -1 N CB 0.759 39.282 38.487 0.060 0.000 1.175 -1 N HN 0.799 nan 8.380 nan 0.000 0.477 3 N N 1.704 120.368 118.700 -0.061 0.000 2.431 3 N HA 0.299 5.039 4.740 0.000 0.000 0.265 3 N C -0.588 174.900 175.510 -0.037 0.000 1.184 3 N CA 0.101 53.133 53.050 -0.029 0.000 0.943 3 N CB 1.256 39.741 38.487 -0.002 0.000 1.080 3 N HN 0.476 nan 8.380 nan 0.000 0.477 4 T N 2.295 116.840 114.554 -0.015 0.000 2.812 4 T HA 0.388 4.738 4.350 0.000 0.000 0.282 4 T C -0.250 174.465 174.700 0.025 0.000 0.990 4 T CA -0.571 61.529 62.100 0.001 0.000 0.960 4 T CB 1.476 70.374 68.868 0.050 0.000 0.948 4 T HN 0.209 nan 8.240 nan 0.000 0.438 5 L N 4.312 125.530 121.223 -0.007 0.000 2.307 5 L HA 0.696 5.036 4.340 0.000 0.000 0.284 5 L C -1.226 175.640 176.870 -0.006 0.000 1.023 5 L CA -0.592 54.233 54.840 -0.025 0.000 0.810 5 L CB 0.815 42.822 42.059 -0.086 0.000 1.231 5 L HN 0.645 nan 8.230 nan 0.000 0.423 6 I N 5.861 126.434 120.570 0.005 0.000 2.382 6 I HA 0.361 4.531 4.170 0.000 0.000 0.285 6 I C -0.775 175.322 176.117 -0.034 0.000 1.007 6 I CA -0.725 60.595 61.300 0.033 0.000 1.142 6 I CB 1.668 39.686 38.000 0.030 0.000 1.289 6 I HN 0.260 nan 8.210 nan 0.000 0.453 7 V N 5.307 125.202 119.914 -0.032 0.000 2.439 7 V HA 0.543 4.663 4.120 0.000 0.000 0.282 7 V C 0.967 177.064 176.094 0.004 0.000 1.039 7 V CA -0.190 62.087 62.300 -0.039 0.000 0.913 7 V CB 1.046 32.856 31.823 -0.022 0.000 0.983 7 V HN 1.059 nan 8.190 nan 0.000 0.460 8 G N 4.070 112.865 108.800 -0.008 0.000 2.212 8 G HA2 -0.150 3.811 3.960 0.000 0.000 0.255 8 G HA3 -0.150 3.811 3.960 0.000 0.000 0.255 8 G C 0.822 175.718 174.900 -0.006 0.000 1.062 8 G CA 0.409 45.512 45.100 0.005 0.000 0.815 8 G HN 1.375 nan 8.290 nan 0.000 0.497 9 A N 0.038 122.846 122.820 -0.021 0.000 2.121 9 A HA 0.287 4.607 4.320 0.000 0.000 0.218 9 A C 2.509 180.074 177.584 -0.031 0.000 1.154 9 A CA 2.284 54.300 52.037 -0.034 0.000 0.679 9 A CB -0.374 18.606 19.000 -0.034 0.000 0.795 9 A HN 1.804 nan 8.150 nan 0.000 0.458 10 S N -0.812 114.891 115.700 0.006 0.000 2.527 10 S HA 0.303 4.773 4.470 0.000 0.000 0.222 10 S C 1.135 175.805 174.600 0.117 0.000 0.985 10 S CA 0.331 58.581 58.200 0.083 0.000 0.921 10 S CB -0.453 62.773 63.200 0.044 0.000 0.772 10 S HN 0.607 nan 8.310 nan 0.000 0.529 11 G N -0.227 108.558 108.800 -0.024 0.000 2.588 11 G HA2 0.449 4.409 3.960 0.000 0.000 0.281 11 G HA3 0.449 4.409 3.960 0.000 0.000 0.281 11 G C 0.116 174.932 174.900 -0.140 0.000 1.236 11 G CA -0.736 44.288 45.100 -0.126 0.000 0.969 11 G HN 0.321 nan 8.290 nan 0.000 0.504 12 Y N 0.078 120.393 120.300 0.026 0.000 2.163 12 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 12 Y C 3.115 178.954 175.900 -0.101 0.000 1.136 12 Y CA 1.061 59.143 58.100 -0.030 0.000 1.147 12 Y CB -0.077 38.402 38.460 0.031 0.000 0.987 12 Y HN 0.441 nan 8.280 nan 0.000 0.509 13 A N 0.379 123.259 122.820 0.099 0.000 1.898 13 A HA -0.099 4.221 4.320 0.000 0.000 0.216 13 A C 2.484 180.037 177.584 -0.052 0.000 1.181 13 A CA 1.623 53.677 52.037 0.028 0.000 0.620 13 A CB -1.520 17.519 19.000 0.064 0.000 0.819 13 A HN 0.483 nan 8.150 nan 0.000 0.442 14 G N -0.296 108.466 108.800 -0.062 0.000 2.440 14 G HA2 -0.063 3.897 3.960 0.000 0.000 0.218 14 G HA3 -0.063 3.897 3.960 0.000 0.000 0.218 14 G C 1.741 176.535 174.900 -0.176 0.000 1.154 14 G CA 1.590 46.631 45.100 -0.099 0.000 0.767 14 G HN 0.823 nan 8.290 nan 0.000 0.552 15 A N 0.610 123.261 122.820 -0.281 0.000 1.933 15 A HA -0.019 4.301 4.320 0.000 0.000 0.218 15 A C 2.262 179.678 177.584 -0.279 0.000 1.175 15 A CA 1.973 53.782 52.037 -0.379 0.000 0.628 15 A CB -0.259 18.278 19.000 -0.772 0.000 0.814 15 A HN 0.305 nan 8.150 nan 0.000 0.444 16 E N 0.166 120.215 120.200 -0.252 0.000 2.106 16 E HA -0.112 4.238 4.350 0.000 0.000 0.192 16 E C 2.042 178.420 176.600 -0.371 0.000 0.984 16 E CA 0.743 56.940 56.400 -0.339 0.000 0.806 16 E CB -0.530 29.009 29.700 -0.269 0.000 0.750 16 E HN 0.677 nan 8.360 nan 0.000 0.458 17 L N 0.499 121.584 121.223 -0.231 0.000 2.042 17 L HA -0.193 4.147 4.340 0.000 0.000 0.210 17 L C 2.541 179.291 176.870 -0.201 0.000 1.076 17 L CA 0.892 55.590 54.840 -0.237 0.000 0.749 17 L CB -0.553 41.317 42.059 -0.314 0.000 0.893 17 L HN -0.001 nan 8.230 nan 0.000 0.432 18 V N -0.930 118.876 119.914 -0.180 0.000 2.287 18 V HA -0.316 3.804 4.120 0.000 0.000 0.248 18 V C 2.577 178.597 176.094 -0.123 0.000 1.053 18 V CA 2.128 64.352 62.300 -0.127 0.000 1.027 18 V CB -0.496 31.261 31.823 -0.111 0.000 0.646 18 V HN 0.394 nan 8.190 nan 0.000 0.447 19 S N -1.517 114.066 115.700 -0.194 0.000 2.359 19 S HA -0.215 4.255 4.470 0.000 0.000 0.224 19 S C 1.822 176.351 174.600 -0.118 0.000 1.035 19 S CA 1.867 59.949 58.200 -0.198 0.000 1.018 19 S CB -0.474 62.527 63.200 -0.332 0.000 0.876 19 S HN 0.657 nan 8.310 nan 0.000 0.448 20 Y N 0.880 121.111 120.300 -0.115 0.000 2.145 20 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 20 Y C 2.581 178.442 175.900 -0.064 0.000 1.145 20 Y CA 0.718 58.755 58.100 -0.106 0.000 1.148 20 Y CB -0.333 38.040 38.460 -0.145 0.000 0.981 20 Y HN 0.073 nan 8.280 nan 0.000 0.507 21 V N 0.310 120.269 119.914 0.076 0.000 2.358 21 V HA -0.311 3.809 4.120 0.000 0.000 0.246 21 V C 1.918 178.036 176.094 0.040 0.000 1.047 21 V CA 2.041 64.368 62.300 0.045 0.000 1.035 21 V CB -0.828 30.991 31.823 -0.007 0.000 0.658 21 V HN 0.447 nan 8.190 nan 0.000 0.452 22 N N 0.756 119.460 118.700 0.007 0.000 2.094 22 N HA -0.260 4.480 4.740 0.000 0.000 0.191 22 N C 1.999 177.507 175.510 -0.003 0.000 1.023 22 N CA 2.006 55.052 53.050 -0.006 0.000 0.857 22 N CB -0.292 38.180 38.487 -0.024 0.000 1.013 22 N HN 0.401 nan 8.380 nan 0.000 0.426 23 R N -0.838 119.667 120.500 0.008 0.000 2.153 23 R HA -0.066 4.274 4.340 0.000 0.000 0.218 23 R C 0.181 176.455 176.300 -0.042 0.000 1.072 23 R CA 0.112 56.203 56.100 -0.015 0.000 0.990 23 R CB -0.299 30.002 30.300 0.002 0.000 0.889 23 R HN 0.360 nan 8.270 nan 0.000 0.452 24 H N 2.497 121.514 119.070 -0.089 0.000 3.046 24 H HA 0.027 4.583 4.556 0.000 0.000 0.303 24 H C -1.603 173.577 175.328 -0.246 0.000 1.002 24 H CA -1.448 54.504 56.048 -0.160 0.000 1.460 24 H CB 1.653 31.333 29.762 -0.136 0.000 1.493 24 H HN 0.154 nan 8.280 nan 0.000 0.559 25 P HA -0.061 nan 4.420 nan 0.000 0.230 25 P C 0.020 177.032 177.300 -0.480 0.000 1.158 25 P CA 1.102 63.962 63.100 -0.400 0.000 0.769 25 P CB 0.506 31.848 31.700 -0.597 0.000 0.807 29 I N 4.607 125.180 120.570 0.006 0.000 2.436 29 I HA 0.187 4.357 4.170 0.000 0.000 0.289 29 I C 1.631 177.765 176.117 0.029 0.000 1.083 29 I CA -0.054 61.257 61.300 0.018 0.000 1.372 29 I CB 1.319 39.328 38.000 0.014 0.000 1.408 29 I HN 0.726 nan 8.210 nan 0.000 0.516 30 T N 4.945 119.523 114.554 0.041 0.000 2.976 30 T HA 0.248 4.598 4.350 0.000 0.000 0.257 30 T C 0.521 175.279 174.700 0.097 0.000 1.051 30 T CA 0.617 62.756 62.100 0.064 0.000 1.141 30 T CB 0.246 69.160 68.868 0.076 0.000 0.881 30 T HN 0.752 nan 8.240 nan 0.000 0.461 31 A N 0.219 123.094 122.820 0.092 0.000 2.597 31 A HA 0.688 5.008 4.320 0.000 0.000 0.292 31 A C -2.100 175.498 177.584 0.023 0.000 1.057 31 A CA -0.839 51.260 52.037 0.104 0.000 0.674 31 A CB 0.752 19.905 19.000 0.256 0.000 1.278 31 A HN 0.233 nan 8.150 nan 0.000 0.416 32 L N 1.565 122.788 121.223 0.000 0.000 2.341 32 L HA 0.751 5.091 4.340 0.000 0.000 0.278 32 L C 0.301 177.110 176.870 -0.102 0.000 1.005 32 L CA -0.563 54.252 54.840 -0.042 0.000 0.818 32 L CB 2.193 44.244 42.059 -0.013 0.000 1.259 32 L HN 0.945 nan 8.230 nan 0.000 0.418 33 T N 0.180 114.642 114.554 -0.154 0.000 2.908 33 T HA 0.825 5.175 4.350 0.000 0.000 0.290 33 T C -0.322 174.314 174.700 -0.107 0.000 1.034 33 T CA -0.690 61.280 62.100 -0.217 0.000 1.010 33 T CB 2.137 70.741 68.868 -0.439 0.000 1.068 33 T HN 0.409 nan 8.240 nan 0.000 0.481 34 V N -0.733 119.132 119.914 -0.081 0.000 3.155 34 V HA 0.884 5.004 4.120 0.000 0.000 0.313 34 V C 0.457 176.537 176.094 -0.024 0.000 1.162 34 V CA -0.890 61.389 62.300 -0.035 0.000 1.048 34 V CB 1.137 32.951 31.823 -0.014 0.000 1.092 34 V HN 1.331 nan 8.190 nan 0.000 0.447 35 S N 0.780 116.476 115.700 -0.006 0.000 2.576 35 S HA 0.416 4.886 4.470 0.000 0.000 0.272 35 S C 1.426 176.035 174.600 0.014 0.000 1.352 35 S CA 0.193 58.396 58.200 0.005 0.000 1.021 35 S CB 0.853 64.057 63.200 0.007 0.000 0.887 35 S HN 2.003 nan 8.310 nan 0.000 0.542 36 A N 0.999 123.833 122.820 0.023 0.000 1.978 36 A HA -0.077 4.243 4.320 0.000 0.000 0.220 36 A C 1.798 179.399 177.584 0.029 0.000 1.170 36 A CA 1.231 53.289 52.037 0.035 0.000 0.636 36 A CB -0.486 18.535 19.000 0.036 0.000 0.810 36 A HN 0.782 nan 8.150 nan 0.000 0.448 37 Q N -0.237 119.574 119.800 0.019 0.000 2.182 37 Q HA 0.218 4.558 4.340 0.000 0.000 0.270 37 Q C -0.051 175.956 176.000 0.011 0.000 0.861 37 Q CA -0.054 55.759 55.803 0.016 0.000 1.098 37 Q CB 0.133 28.879 28.738 0.013 0.000 1.188 37 Q HN 0.444 nan 8.270 nan 0.000 0.464 38 S N 1.309 117.015 115.700 0.010 0.000 2.549 38 S HA 0.072 4.542 4.470 0.000 0.000 0.286 38 S C 1.154 175.757 174.600 0.004 0.000 1.314 38 S CA -0.279 57.924 58.200 0.005 0.000 1.062 38 S CB 0.494 63.695 63.200 0.002 0.000 0.865 38 S HN 0.221 nan 8.310 nan 0.000 0.498 39 N N 3.252 121.952 118.700 -0.001 0.000 2.519 39 N HA -0.057 4.683 4.740 0.000 0.000 0.186 39 N C 0.261 175.769 175.510 -0.004 0.000 1.062 39 N CA 0.754 53.802 53.050 -0.002 0.000 0.910 39 N CB -0.083 38.400 38.487 -0.006 0.000 0.958 39 N HN 0.618 nan 8.380 nan 0.000 0.445 40 D N -0.022 120.376 120.400 -0.004 0.000 2.363 40 D HA 0.124 4.764 4.640 0.000 0.000 0.214 40 D C 0.220 176.523 176.300 0.004 0.000 1.093 40 D CA -0.069 53.928 54.000 -0.005 0.000 0.837 40 D CB 0.145 40.938 40.800 -0.012 0.000 0.948 40 D HN 0.064 nan 8.370 nan 0.000 0.507 41 A N 0.190 123.016 122.820 0.010 0.000 2.546 41 A HA 0.404 4.724 4.320 0.000 0.000 0.243 41 A C 1.636 179.233 177.584 0.022 0.000 1.063 41 A CA 0.919 52.968 52.037 0.020 0.000 0.757 41 A CB -0.024 18.991 19.000 0.025 0.000 0.991 41 A HN 0.352 nan 8.150 nan 0.000 0.503 42 G N 1.958 110.775 108.800 0.029 0.000 2.253 42 G HA2 -0.259 3.702 3.960 0.000 0.000 0.251 42 G HA3 -0.259 3.702 3.960 0.000 0.000 0.251 42 G C 0.404 175.317 174.900 0.021 0.000 0.998 42 G CA 0.759 45.876 45.100 0.028 0.000 0.621 42 G HN 0.873 nan 8.290 nan 0.000 0.524 43 K N 0.493 120.902 120.400 0.015 0.000 2.202 43 K HA 0.568 4.888 4.320 0.000 0.000 0.264 43 K C 0.796 177.406 176.600 0.016 0.000 1.010 43 K CA -0.470 55.823 56.287 0.010 0.000 0.940 43 K CB 0.813 33.313 32.500 0.000 0.000 0.983 43 K HN 0.262 nan 8.250 nan 0.000 0.475 44 L N 3.258 124.490 121.223 0.014 0.000 2.397 44 L HA 0.080 4.420 4.340 0.000 0.000 0.271 44 L C 1.714 178.602 176.870 0.030 0.000 1.148 44 L CA -0.307 54.546 54.840 0.021 0.000 0.825 44 L CB 0.306 42.376 42.059 0.017 0.000 1.117 44 L HN 0.665 nan 8.230 nan 0.000 0.456 45 I N 2.098 122.694 120.570 0.044 0.000 2.248 45 I HA -0.308 3.862 4.170 0.000 0.000 0.248 45 I C 2.397 178.575 176.117 0.101 0.000 1.107 45 I CA 2.087 63.437 61.300 0.084 0.000 1.373 45 I CB 0.003 38.041 38.000 0.062 0.000 1.055 45 I HN 0.841 nan 8.210 nan 0.000 0.418 46 S N -0.919 114.816 115.700 0.058 0.000 2.522 46 S HA -0.065 4.405 4.470 0.000 0.000 0.227 46 S C 1.594 176.207 174.600 0.022 0.000 0.986 46 S CA 0.628 58.858 58.200 0.050 0.000 0.929 46 S CB -0.563 62.655 63.200 0.030 0.000 0.769 46 S HN 0.463 nan 8.310 nan 0.000 0.529 47 D N 2.380 122.784 120.400 0.006 0.000 2.097 47 D HA 0.016 4.656 4.640 0.000 0.000 0.197 47 D C 1.933 178.196 176.300 -0.062 0.000 0.984 47 D CA 0.991 54.980 54.000 -0.019 0.000 0.826 47 D CB -0.223 40.567 40.800 -0.016 0.000 0.973 47 D HN 0.387 nan 8.370 nan 0.000 0.460 48 L N -0.286 120.876 121.223 -0.101 0.000 2.270 48 L HA -0.015 4.325 4.340 0.000 0.000 0.210 48 L C 0.526 177.077 176.870 -0.531 0.000 1.104 48 L CA 0.898 55.559 54.840 -0.299 0.000 0.804 48 L CB -0.136 41.720 42.059 -0.338 0.000 0.937 48 L HN 0.099 nan 8.230 nan 0.000 0.450 49 H N -0.305 118.775 119.070 0.016 0.000 2.423 49 H HA 0.227 4.783 4.556 0.000 0.000 0.237 49 H C -1.893 173.442 175.328 0.011 0.000 1.391 49 H CA -1.556 54.508 56.048 0.027 0.000 1.453 49 H CB 0.984 30.760 29.762 0.024 0.000 1.484 49 H HN -0.008 nan 8.280 nan 0.000 0.505 50 P HA -0.133 nan 4.420 nan 0.000 0.234 50 P C 1.913 179.234 177.300 0.035 0.000 1.167 50 P CA 0.574 63.695 63.100 0.035 0.000 0.763 50 P CB 0.348 32.055 31.700 0.011 0.000 0.835 51 Q N 0.205 120.034 119.800 0.048 0.000 2.234 51 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 51 Q C 1.478 177.486 176.000 0.014 0.000 0.980 51 Q CA 1.515 57.334 55.803 0.026 0.000 0.869 51 Q CB -1.286 27.465 28.738 0.022 0.000 0.912 51 Q HN 0.336 nan 8.270 nan 0.000 0.436 52 L N 0.875 122.115 121.223 0.028 0.000 2.599 52 L HA 0.153 4.493 4.340 0.000 0.000 0.230 52 L C 1.216 178.091 176.870 0.009 0.000 1.141 52 L CA -0.129 54.717 54.840 0.010 0.000 0.877 52 L CB -0.147 41.923 42.059 0.018 0.000 1.009 52 L HN 0.086 nan 8.230 nan 0.000 0.447 53 K N 1.042 121.450 120.400 0.013 0.000 2.472 53 K HA 0.065 4.385 4.320 0.000 0.000 0.280 53 K C 1.204 177.805 176.600 0.001 0.000 1.028 53 K CA 0.931 57.223 56.287 0.008 0.000 1.045 53 K CB 0.247 32.752 32.500 0.007 0.000 0.902 53 K HN 0.237 nan 8.250 nan 0.000 0.478 54 G N 3.743 112.544 108.800 0.001 0.000 2.212 54 G HA2 -0.278 3.682 3.960 0.000 0.000 0.266 54 G HA3 -0.278 3.682 3.960 0.000 0.000 0.266 54 G C 0.658 175.555 174.900 -0.006 0.000 0.978 54 G CA 0.616 45.715 45.100 -0.002 0.000 0.632 54 G HN 0.653 nan 8.290 nan 0.000 0.537 55 I N -0.838 119.727 120.570 -0.007 0.000 3.132 55 I HA 0.250 4.420 4.170 0.000 0.000 0.255 55 I C 0.467 176.576 176.117 -0.013 0.000 1.118 55 I CA 0.551 61.843 61.300 -0.013 0.000 1.463 55 I CB 0.522 38.510 38.000 -0.020 0.000 1.356 55 I HN -0.003 nan 8.210 nan 0.000 0.463 56 V N 1.884 121.792 119.914 -0.010 0.000 2.482 56 V HA 0.303 4.423 4.120 0.000 0.000 0.295 56 V C -1.131 174.966 176.094 0.005 0.000 1.026 56 V CA -0.536 61.761 62.300 -0.006 0.000 0.856 56 V CB 1.633 33.448 31.823 -0.014 0.000 1.001 56 V HN 0.213 nan 8.190 nan 0.000 0.424 57 D N 4.179 124.584 120.400 0.008 0.000 2.696 57 D HA 0.280 4.920 4.640 0.000 0.000 0.269 57 D C 0.255 176.565 176.300 0.017 0.000 1.319 57 D CA -0.050 53.958 54.000 0.013 0.000 0.826 57 D CB 1.147 41.953 40.800 0.010 0.000 1.086 57 D HN 0.381 nan 8.370 nan 0.000 0.481 58 L N 2.281 123.514 121.223 0.018 0.000 2.439 58 L HA 0.206 4.546 4.340 0.000 0.000 0.269 58 L C -1.863 175.024 176.870 0.028 0.000 1.179 58 L CA -1.305 53.549 54.840 0.023 0.000 0.828 58 L CB 0.058 42.131 42.059 0.024 0.000 1.106 58 L HN -0.200 nan 8.230 nan 0.000 0.467 59 P HA 0.133 nan 4.420 nan 0.000 0.274 59 P C -0.955 176.368 177.300 0.038 0.000 1.231 59 P CA -0.347 62.775 63.100 0.037 0.000 0.790 59 P CB 0.750 32.476 31.700 0.043 0.000 0.951 60 L N 2.503 123.745 121.223 0.031 0.000 2.295 60 L HA 0.234 4.574 4.340 0.000 0.000 0.288 60 L C 1.004 177.893 176.870 0.030 0.000 1.079 60 L CA -0.082 54.771 54.840 0.021 0.000 0.830 60 L CB -0.157 41.911 42.059 0.016 0.000 1.200 60 L HN 0.233 nan 8.230 nan 0.000 0.438 61 Q N 5.817 125.636 119.800 0.032 0.000 2.274 61 Q HA 0.341 4.681 4.340 0.000 0.000 0.256 61 Q C -2.099 173.929 176.000 0.048 0.000 0.927 61 Q CA -1.933 53.925 55.803 0.091 0.000 0.939 61 Q CB 1.465 30.343 28.738 0.234 0.000 1.201 61 Q HN 0.342 nan 8.270 nan 0.000 0.426 65 D N 0.778 121.237 120.400 0.098 0.000 2.855 65 D HA 0.532 5.172 4.640 0.000 0.000 0.241 65 D C 0.970 177.319 176.300 0.082 0.000 1.277 65 D CA -0.434 53.593 54.000 0.046 0.000 0.918 65 D CB 2.111 42.923 40.800 0.021 0.000 1.462 65 D HN -0.078 nan 8.370 nan 0.000 0.559 66 V N 4.508 124.393 119.914 -0.049 0.000 2.453 66 V HA -0.210 3.910 4.120 0.000 0.000 0.252 66 V C 2.268 178.343 176.094 -0.032 0.000 1.068 66 V CA 1.756 63.951 62.300 -0.174 0.000 1.070 66 V CB -0.335 31.093 31.823 -0.658 0.000 0.664 66 V HN 0.547 nan 8.190 nan 0.000 0.461 67 R N -0.251 120.224 120.500 -0.041 0.000 2.280 67 R HA -0.077 4.263 4.340 0.000 0.000 0.207 67 R C 1.662 177.950 176.300 -0.020 0.000 1.043 67 R CA 0.931 57.017 56.100 -0.025 0.000 1.006 67 R CB -0.198 30.077 30.300 -0.042 0.000 0.885 67 R HN 0.540 nan 8.270 nan 0.000 0.467 68 D N -0.594 119.788 120.400 -0.030 0.000 2.348 68 D HA -0.090 4.550 4.640 0.000 0.000 0.216 68 D C 0.672 176.716 176.300 -0.427 0.000 0.970 68 D CA 1.141 55.005 54.000 -0.228 0.000 0.889 68 D CB 0.196 40.816 40.800 -0.299 0.000 0.912 68 D HN 0.232 nan 8.370 nan 0.000 0.524 69 F N -0.434 119.560 119.950 0.074 0.000 2.784 69 F HA 0.040 4.567 4.527 0.000 0.000 0.323 69 F C 2.246 178.144 175.800 0.163 0.000 1.085 69 F CA -0.104 57.970 58.000 0.124 0.000 1.196 69 F CB 0.206 39.313 39.000 0.177 0.000 1.053 69 F HN -0.164 nan 8.300 nan 0.000 0.578 70 S N 0.546 116.427 115.700 0.301 0.000 2.436 70 S HA 0.219 4.689 4.470 0.000 0.000 0.228 70 S C 1.276 175.971 174.600 0.159 0.000 1.014 70 S CA 0.228 58.599 58.200 0.286 0.000 0.950 70 S CB -0.555 62.774 63.200 0.215 0.000 0.784 70 S HN 0.105 nan 8.310 nan 0.000 0.504 71 A N 2.060 124.937 122.820 0.095 0.000 2.520 71 A HA 0.340 4.660 4.320 0.000 0.000 0.245 71 A C 0.466 178.084 177.584 0.056 0.000 1.072 71 A CA 0.134 52.204 52.037 0.054 0.000 0.761 71 A CB -0.466 18.545 19.000 0.019 0.000 1.004 71 A HN 0.419 nan 8.150 nan 0.000 0.499 72 D N 0.068 120.495 120.400 0.046 0.000 2.837 72 D HA -0.137 4.503 4.640 0.000 0.000 0.230 72 D C -0.399 175.929 176.300 0.046 0.000 1.152 72 D CA 1.308 55.332 54.000 0.039 0.000 0.736 72 D CB -1.604 39.213 40.800 0.029 0.000 1.084 72 D HN 0.306 nan 8.370 nan 0.000 0.429 73 V N 0.888 120.839 119.914 0.062 0.000 2.435 73 V HA 0.170 4.290 4.120 0.000 0.000 0.290 73 V C 1.173 177.286 176.094 0.031 0.000 1.030 73 V CA -0.443 61.887 62.300 0.050 0.000 0.881 73 V CB 2.115 33.985 31.823 0.078 0.000 0.983 73 V HN -0.066 nan 8.190 nan 0.000 0.445 74 D N 2.487 122.885 120.400 -0.003 0.000 2.269 74 D HA 0.105 4.745 4.640 0.000 0.000 0.220 74 D C 0.165 176.464 176.300 -0.002 0.000 0.962 74 D CA 1.115 55.112 54.000 -0.006 0.000 0.884 74 D CB 1.007 41.765 40.800 -0.070 0.000 1.023 74 D HN 0.327 nan 8.370 nan 0.000 0.484 75 V N 1.633 121.507 119.914 -0.068 0.000 2.588 75 V HA 0.339 4.459 4.120 0.000 0.000 0.304 75 V C -0.292 175.692 176.094 -0.184 0.000 1.042 75 V CA -0.747 61.500 62.300 -0.088 0.000 0.877 75 V CB 2.782 34.499 31.823 -0.176 0.000 0.996 75 V HN -0.216 nan 8.190 nan 0.000 0.425 76 V N 4.950 124.713 119.914 -0.253 0.000 2.448 76 V HA 0.519 4.639 4.120 0.000 0.000 0.295 76 V C -0.863 175.035 176.094 -0.327 0.000 1.025 76 V CA -0.496 61.589 62.300 -0.360 0.000 0.859 76 V CB 1.605 33.029 31.823 -0.665 0.000 0.988 76 V HN 0.671 nan 8.190 nan 0.000 0.431 77 F N 5.040 124.960 119.950 -0.050 0.000 2.404 77 F HA 0.536 5.063 4.527 0.000 0.000 0.354 77 F C 0.221 176.003 175.800 -0.029 0.000 1.122 77 F CA -0.558 57.454 58.000 0.020 0.000 1.080 77 F CB 1.252 40.253 39.000 0.001 0.000 1.131 77 F HN 0.227 nan 8.300 nan 0.000 0.471 78 L N 4.497 125.827 121.223 0.179 0.000 2.270 78 L HA 0.457 4.797 4.340 0.000 0.000 0.286 78 L C 0.543 177.517 176.870 0.173 0.000 1.059 78 L CA -0.553 54.368 54.840 0.135 0.000 0.839 78 L CB 0.929 43.067 42.059 0.133 0.000 1.221 78 L HN 0.758 nan 8.230 nan 0.000 0.431 79 A N 2.402 125.301 122.820 0.133 0.000 3.163 79 A HA 0.423 4.743 4.320 0.000 0.000 0.283 79 A C 0.625 178.270 177.584 0.102 0.000 1.412 79 A CA -0.344 51.763 52.037 0.116 0.000 1.053 79 A CB -0.518 18.523 19.000 0.067 0.000 1.082 79 A HN 0.651 nan 8.150 nan 0.000 0.639 80 T N -2.956 111.674 114.554 0.126 0.000 2.905 80 T HA 0.786 5.136 4.350 0.000 0.000 0.283 80 T C 0.364 175.148 174.700 0.141 0.000 1.031 80 T CA -0.184 61.982 62.100 0.110 0.000 1.002 80 T CB 1.391 70.321 68.868 0.103 0.000 1.200 80 T HN 0.739 nan 8.240 nan 0.000 0.560 81 A N 0.682 123.565 122.820 0.105 0.000 2.313 81 A HA 0.354 4.674 4.320 0.000 0.000 0.261 81 A C 1.632 179.297 177.584 0.135 0.000 1.090 81 A CA -0.106 51.996 52.037 0.108 0.000 0.807 81 A CB -0.362 18.640 19.000 0.003 0.000 1.055 81 A HN 1.154 nan 8.150 nan 0.000 0.492 82 H N -0.460 118.773 119.070 0.271 0.000 2.353 82 H HA -0.198 4.358 4.556 0.000 0.000 0.298 82 H C 1.471 176.890 175.328 0.152 0.000 1.103 82 H CA 1.943 58.175 56.048 0.307 0.000 1.293 82 H CB -0.193 29.884 29.762 0.525 0.000 1.372 82 H HN 0.849 nan 8.280 nan 0.000 0.501 83 E N 0.945 121.035 120.200 -0.182 0.000 2.107 83 E HA -0.066 4.285 4.350 0.000 0.000 0.191 83 E C 2.493 179.029 176.600 -0.108 0.000 0.982 83 E CA 0.885 57.135 56.400 -0.251 0.000 0.809 83 E CB 0.257 29.791 29.700 -0.277 0.000 0.756 83 E HN 0.298 nan 8.360 nan 0.000 0.459 84 V N 0.518 120.407 119.914 -0.041 0.000 2.295 84 V HA -0.258 3.862 4.120 0.000 0.000 0.246 84 V C 2.335 178.482 176.094 0.088 0.000 1.049 84 V CA 1.955 64.269 62.300 0.023 0.000 1.024 84 V CB -0.495 31.349 31.823 0.033 0.000 0.648 84 V HN 0.244 nan 8.190 nan 0.000 0.447 85 S N -1.398 114.391 115.700 0.147 0.000 2.368 85 S HA -0.236 4.234 4.470 0.000 0.000 0.225 85 S C 1.984 176.774 174.600 0.316 0.000 1.030 85 S CA 1.473 59.821 58.200 0.247 0.000 0.999 85 S CB -0.540 62.851 63.200 0.317 0.000 0.844 85 S HN 0.752 nan 8.310 nan 0.000 0.459 86 H N 1.333 120.443 119.070 0.067 0.000 2.353 86 H HA -0.137 4.419 4.556 0.000 0.000 0.298 86 H C 1.171 176.515 175.328 0.027 0.000 1.103 86 H CA 1.922 57.923 56.048 -0.078 0.000 1.293 86 H CB -0.119 29.326 29.762 -0.529 0.000 1.372 86 H HN 0.299 nan 8.280 nan 0.000 0.501 87 D N 0.169 120.561 120.400 -0.013 0.000 2.137 87 D HA -0.070 4.570 4.640 0.000 0.000 0.202 87 D C 2.383 178.644 176.300 -0.065 0.000 0.970 87 D CA 0.267 54.239 54.000 -0.046 0.000 0.837 87 D CB -0.074 40.729 40.800 0.006 0.000 0.981 87 D HN 0.255 nan 8.370 nan 0.000 0.475 88 L N 0.893 122.123 121.223 0.011 0.000 2.095 88 L HA 0.144 4.484 4.340 0.000 0.000 0.204 88 L C 2.330 179.248 176.870 0.080 0.000 1.080 88 L CA 0.880 55.746 54.840 0.044 0.000 0.759 88 L CB -1.264 40.914 42.059 0.199 0.000 0.914 88 L HN -0.076 nan 8.230 nan 0.000 0.439 89 A N 0.567 123.435 122.820 0.080 0.000 1.873 89 A HA -0.178 4.142 4.320 0.000 0.000 0.218 89 A C -0.037 177.442 177.584 -0.174 0.000 1.193 89 A CA 2.193 54.208 52.037 -0.037 0.000 0.629 89 A CB -2.056 16.790 19.000 -0.258 0.000 0.826 89 A HN 0.337 nan 8.150 nan 0.000 0.447 90 P HA -0.159 nan 4.420 nan 0.000 0.216 90 P C 1.380 178.539 177.300 -0.235 0.000 1.150 90 P CA 1.502 64.357 63.100 -0.408 0.000 0.837 90 P CB -0.162 31.058 31.700 -0.800 0.000 0.786 91 Q N -1.857 117.809 119.800 -0.223 0.000 2.119 91 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 91 Q C 1.892 177.753 176.000 -0.231 0.000 0.972 91 Q CA 1.219 56.878 55.803 -0.240 0.000 0.847 91 Q CB -0.547 27.994 28.738 -0.329 0.000 0.903 91 Q HN 0.246 nan 8.270 nan 0.000 0.433 92 F N 0.564 120.458 119.950 -0.093 0.000 2.206 92 F HA -0.111 4.416 4.527 0.000 0.000 0.298 92 F C 1.980 177.724 175.800 -0.093 0.000 1.090 92 F CA 0.806 58.762 58.000 -0.073 0.000 1.323 92 F CB -0.295 38.663 39.000 -0.069 0.000 1.028 92 F HN -0.001 nan 8.300 nan 0.000 0.492 93 L N -0.434 120.812 121.223 0.038 0.000 2.012 93 L HA -0.283 4.057 4.340 0.000 0.000 0.210 93 L C 2.605 179.454 176.870 -0.035 0.000 1.073 93 L CA 1.608 56.422 54.840 -0.044 0.000 0.748 93 L CB -0.767 41.217 42.059 -0.126 0.000 0.891 93 L HN 0.193 nan 8.230 nan 0.000 0.431 94 Q N -0.111 119.658 119.800 -0.051 0.000 2.181 94 Q HA -0.206 4.134 4.340 0.000 0.000 0.205 94 Q C 1.922 177.909 176.000 -0.022 0.000 0.980 94 Q CA 1.547 57.325 55.803 -0.042 0.000 0.862 94 Q CB -0.008 28.694 28.738 -0.059 0.000 0.905 94 Q HN 0.556 nan 8.270 nan 0.000 0.429 95 A N -0.700 122.117 122.820 -0.005 0.000 2.238 95 A HA 0.278 4.598 4.320 0.000 0.000 0.208 95 A C 1.266 178.876 177.584 0.043 0.000 1.177 95 A CA 0.813 52.863 52.037 0.022 0.000 0.804 95 A CB -0.243 18.784 19.000 0.045 0.000 0.823 95 A HN 0.541 nan 8.150 nan 0.000 0.482 96 G N -1.837 106.980 108.800 0.029 0.000 2.132 96 G HA2 -0.250 3.710 3.960 0.000 0.000 0.234 96 G HA3 -0.250 3.710 3.960 0.000 0.000 0.234 96 G C 0.165 175.087 174.900 0.036 0.000 0.989 96 G CA 0.032 45.146 45.100 0.024 0.000 0.676 96 G HN 0.623 nan 8.290 nan 0.000 0.522 97 C N -0.008 119.324 119.300 0.053 0.000 2.398 97 C HA 0.679 5.139 4.460 0.000 0.000 0.364 97 C C 1.143 176.125 174.990 -0.014 0.000 1.219 97 C CA -0.841 58.202 59.018 0.042 0.000 2.312 97 C CB 1.424 29.207 27.740 0.072 0.000 2.428 97 C HN 0.400 nan 8.230 nan 0.000 0.564 98 V N 2.971 122.881 119.914 -0.007 0.000 2.461 98 V HA 0.340 4.460 4.120 0.000 0.000 0.275 98 V C 0.016 175.986 176.094 -0.206 0.000 1.047 98 V CA -0.059 62.182 62.300 -0.098 0.000 0.955 98 V CB 1.151 33.011 31.823 0.062 0.000 0.988 98 V HN 0.685 nan 8.190 nan 0.000 0.471 99 V N 5.900 125.593 119.914 -0.368 0.000 2.409 99 V HA 0.462 4.582 4.120 0.000 0.000 0.291 99 V C -0.594 175.197 176.094 -0.505 0.000 1.020 99 V CA -0.445 61.653 62.300 -0.336 0.000 0.848 99 V CB 1.315 32.995 31.823 -0.239 0.000 0.990 99 V HN 0.677 nan 8.190 nan 0.000 0.430 100 F N 2.829 122.634 119.950 -0.241 0.000 2.334 100 F HA 0.412 4.939 4.527 0.000 0.000 0.367 100 F C 0.335 176.152 175.800 0.027 0.000 1.115 100 F CA -0.527 57.410 58.000 -0.104 0.000 1.116 100 F CB 1.022 39.937 39.000 -0.141 0.000 1.230 100 F HN 0.439 nan 8.300 nan 0.000 0.484 101 D N 3.321 123.817 120.400 0.161 0.000 2.274 101 D HA 0.275 4.915 4.640 0.000 0.000 0.239 101 D C 0.389 176.847 176.300 0.263 0.000 1.104 101 D CA -0.243 53.886 54.000 0.215 0.000 0.840 101 D CB 1.336 42.277 40.800 0.236 0.000 1.100 101 D HN 0.353 nan 8.370 nan 0.000 0.477 102 L N 2.542 123.924 121.223 0.265 0.000 2.509 102 L HA 0.120 4.460 4.340 0.000 0.000 0.222 102 L C 1.284 178.314 176.870 0.267 0.000 1.123 102 L CA 0.273 55.259 54.840 0.243 0.000 0.856 102 L CB -0.560 41.626 42.059 0.211 0.000 0.985 102 L HN 0.423 nan 8.230 nan 0.000 0.456 103 S N -1.174 114.708 115.700 0.304 0.000 2.661 103 S HA 0.346 4.817 4.470 0.000 0.000 0.265 103 S C 1.395 176.230 174.600 0.390 0.000 1.225 103 S CA -0.066 58.350 58.200 0.360 0.000 0.986 103 S CB 1.066 64.487 63.200 0.368 0.000 1.008 103 S HN 0.143 nan 8.310 nan 0.000 0.565 104 G N -0.530 108.533 108.800 0.438 0.000 2.813 104 G HA2 0.301 4.261 3.960 0.000 0.000 0.209 104 G HA3 0.301 4.261 3.960 0.000 0.000 0.209 104 G C 1.351 176.405 174.900 0.257 0.000 1.150 104 G CA 0.378 45.700 45.100 0.370 0.000 0.785 104 G HN 1.062 nan 8.290 nan 0.000 0.535 105 A N 0.314 123.290 122.820 0.261 0.000 2.024 105 A HA 0.133 4.453 4.320 0.000 0.000 0.220 105 A C 1.494 178.895 177.584 -0.306 0.000 1.164 105 A CA 0.925 52.981 52.037 0.031 0.000 0.643 105 A CB -0.346 18.649 19.000 -0.007 0.000 0.806 105 A HN 0.373 nan 8.150 nan 0.000 0.451 106 F N -2.060 118.078 119.950 0.314 0.000 2.772 106 F HA 0.286 4.813 4.527 0.000 0.000 0.316 106 F C 1.804 177.746 175.800 0.238 0.000 1.114 106 F CA -0.459 57.687 58.000 0.243 0.000 1.191 106 F CB 0.382 39.490 39.000 0.181 0.000 1.065 106 F HN -0.007 nan 8.300 nan 0.000 0.534 107 R N -0.069 120.665 120.500 0.390 0.000 2.115 107 R HA 0.100 4.440 4.340 0.000 0.000 0.226 107 R C 0.001 176.389 176.300 0.146 0.000 1.100 107 R CA 0.739 57.040 56.100 0.336 0.000 0.980 107 R CB 0.164 30.670 30.300 0.342 0.000 0.875 107 R HN -0.002 nan 8.270 nan 0.000 0.445 108 V N 1.683 121.565 119.914 -0.053 0.000 2.487 108 V HA 0.108 4.228 4.120 0.000 0.000 0.298 108 V C -0.375 175.616 176.094 -0.171 0.000 1.028 108 V CA -0.967 61.094 62.300 -0.399 0.000 0.860 108 V CB 1.764 32.815 31.823 -1.287 0.000 0.991 108 V HN 0.096 nan 8.190 nan 0.000 0.427 109 N N 3.616 122.208 118.700 -0.179 0.000 3.254 109 N HA 0.141 4.881 4.740 0.000 0.000 0.308 109 N C -0.915 174.556 175.510 -0.065 0.000 1.281 109 N CA 0.297 53.301 53.050 -0.076 0.000 1.212 109 N CB -0.284 38.157 38.487 -0.076 0.000 1.478 109 N HN 0.835 nan 8.380 nan 0.000 0.548 110 D N -0.637 119.762 120.400 -0.001 0.000 2.688 110 D HA 0.213 4.853 4.640 0.000 0.000 0.210 110 D C 0.706 177.125 176.300 0.200 0.000 1.333 110 D CA -0.424 53.602 54.000 0.044 0.000 0.920 110 D CB 0.989 41.780 40.800 -0.015 0.000 1.554 110 D HN 0.026 nan 8.370 nan 0.000 0.579 111 R N 2.227 122.835 120.500 0.179 0.000 2.092 111 R HA -0.015 4.325 4.340 0.000 0.000 0.231 111 R C 1.820 178.252 176.300 0.220 0.000 1.119 111 R CA 1.243 57.490 56.100 0.244 0.000 0.970 111 R CB -0.116 30.273 30.300 0.148 0.000 0.864 111 R HN 0.437 nan 8.270 nan 0.000 0.440 112 A N 1.111 124.014 122.820 0.138 0.000 1.972 112 A HA -0.188 4.132 4.320 0.000 0.000 0.219 112 A C 1.935 179.565 177.584 0.077 0.000 1.169 112 A CA 0.959 53.045 52.037 0.080 0.000 0.635 112 A CB -0.645 18.388 19.000 0.054 0.000 0.810 112 A HN 0.394 nan 8.150 nan 0.000 0.446 113 F N -0.335 119.592 119.950 -0.039 0.000 2.120 113 F HA -0.267 4.260 4.527 0.000 0.000 0.300 113 F C 1.960 177.660 175.800 -0.167 0.000 1.095 113 F CA 1.985 59.940 58.000 -0.076 0.000 1.249 113 F CB -0.333 38.493 39.000 -0.290 0.000 0.995 113 F HN 0.317 nan 8.300 nan 0.000 0.480 114 Y N 0.740 121.068 120.300 0.046 0.000 2.373 114 Y HA -0.113 4.437 4.550 0.000 0.000 0.293 114 Y C 2.397 178.074 175.900 -0.372 0.000 1.129 114 Y CA 1.086 59.017 58.100 -0.282 0.000 1.226 114 Y CB -0.653 37.548 38.460 -0.432 0.000 1.000 114 Y HN 0.089 nan 8.280 nan 0.000 0.549 115 E N 0.704 120.833 120.200 -0.119 0.000 2.012 115 E HA -0.223 4.128 4.350 0.000 0.000 0.197 115 E C 2.081 178.547 176.600 -0.223 0.000 1.007 115 E CA 1.068 57.387 56.400 -0.134 0.000 0.816 115 E CB -0.343 29.309 29.700 -0.080 0.000 0.762 115 E HN 0.348 nan 8.360 nan 0.000 0.451 116 K N 0.140 120.341 120.400 -0.332 0.000 1.985 116 K HA -0.147 4.173 4.320 0.000 0.000 0.210 116 K C 2.213 178.460 176.600 -0.588 0.000 1.047 116 K CA 1.481 57.432 56.287 -0.559 0.000 0.932 116 K CB -0.191 31.730 32.500 -0.966 0.000 0.716 116 K HN 0.178 nan 8.250 nan 0.000 0.439 117 Y N -2.137 117.898 120.300 -0.442 0.000 2.500 117 Y HA -0.001 4.549 4.550 0.000 0.000 0.270 117 Y C 1.140 176.627 175.900 -0.688 0.000 1.134 117 Y CA 0.217 57.979 58.100 -0.562 0.000 1.293 117 Y CB 0.364 38.362 38.460 -0.769 0.000 1.063 117 Y HN 0.130 nan 8.280 nan 0.000 0.534 118 Y N -1.721 118.347 120.300 -0.387 0.000 2.432 118 Y HA 0.378 4.928 4.550 0.000 0.000 0.252 118 Y C 1.870 177.643 175.900 -0.212 0.000 1.097 118 Y CA 0.143 57.985 58.100 -0.430 0.000 1.250 118 Y CB 1.108 39.189 38.460 -0.632 0.000 1.245 118 Y HN 0.037 nan 8.280 nan 0.000 0.522 119 G N 0.839 109.584 108.800 -0.092 0.000 2.176 119 G HA2 -0.316 3.644 3.960 0.000 0.000 0.253 119 G HA3 -0.316 3.644 3.960 0.000 0.000 0.253 119 G C 0.057 175.023 174.900 0.111 0.000 0.979 119 G CA 0.424 45.535 45.100 0.019 0.000 0.641 119 G HN 0.408 nan 8.290 nan 0.000 0.530 120 F N -0.438 119.565 119.950 0.088 0.000 2.593 120 F HA 0.822 5.349 4.527 0.000 0.000 0.320 120 F C 0.019 175.827 175.800 0.014 0.000 1.060 120 F CA -0.996 57.021 58.000 0.028 0.000 0.940 120 F CB 1.217 40.207 39.000 -0.018 0.000 1.268 120 F HN -0.042 nan 8.300 nan 0.000 0.475 121 T N 2.146 116.866 114.554 0.277 0.000 2.723 121 T HA 0.067 4.417 4.350 0.000 0.000 0.297 121 T C -0.406 174.458 174.700 0.273 0.000 0.925 121 T CA -0.067 62.149 62.100 0.194 0.000 1.030 121 T CB -0.563 68.376 68.868 0.119 0.000 0.905 121 T HN 0.522 nan 8.240 nan 0.000 0.502 122 H N 3.936 123.107 119.070 0.168 0.000 2.975 122 H HA 0.034 4.590 4.556 0.000 0.000 0.303 122 H C 0.811 176.250 175.328 0.186 0.000 1.023 122 H CA 0.273 56.431 56.048 0.184 0.000 1.473 122 H CB 0.758 30.500 29.762 -0.034 0.000 1.498 122 H HN 0.570 nan 8.280 nan 0.000 0.549 123 Q N 4.869 124.862 119.800 0.321 0.000 2.319 123 Q HA -0.014 4.326 4.340 0.000 0.000 0.202 123 Q C -0.403 175.313 176.000 -0.474 0.000 0.896 123 Q CA 0.303 56.005 55.803 -0.168 0.000 0.942 123 Q CB 0.464 28.935 28.738 -0.444 0.000 1.083 123 Q HN 0.586 nan 8.270 nan 0.000 0.510 124 Y N 0.465 121.041 120.300 0.461 0.000 2.562 124 Y HA 0.247 4.797 4.550 0.000 0.000 0.363 124 Y C -1.593 174.493 175.900 0.311 0.000 0.991 124 Y CA -2.133 56.181 58.100 0.357 0.000 1.121 124 Y CB 0.923 39.609 38.460 0.376 0.000 1.159 124 Y HN -0.005 nan 8.280 nan 0.000 0.651 125 P HA -0.203 nan 4.420 nan 0.000 0.220 125 P C 1.226 178.602 177.300 0.128 0.000 1.148 125 P CA 1.555 64.733 63.100 0.130 0.000 0.803 125 P CB 0.495 32.249 31.700 0.091 0.000 0.782 126 E N 0.988 121.279 120.200 0.153 0.000 2.153 126 E HA -0.140 4.210 4.350 0.000 0.000 0.194 126 E C 2.090 178.767 176.600 0.128 0.000 0.988 126 E CA 0.966 57.437 56.400 0.119 0.000 0.811 126 E CB -1.408 28.355 29.700 0.105 0.000 0.746 126 E HN 0.306 nan 8.360 nan 0.000 0.466 127 L N 0.307 121.657 121.223 0.211 0.000 2.240 127 L HA 0.001 4.341 4.340 0.000 0.000 0.211 127 L C 2.745 179.762 176.870 0.246 0.000 1.106 127 L CA 0.404 55.361 54.840 0.196 0.000 0.793 127 L CB -0.336 41.867 42.059 0.240 0.000 0.927 127 L HN 0.064 nan 8.230 nan 0.000 0.446 128 L N -0.231 121.131 121.223 0.232 0.000 2.083 128 L HA -0.226 4.114 4.340 0.000 0.000 0.209 128 L C 2.597 179.520 176.870 0.088 0.000 1.083 128 L CA 1.145 56.061 54.840 0.127 0.000 0.752 128 L CB -0.364 41.677 42.059 -0.031 0.000 0.899 128 L HN 0.266 nan 8.230 nan 0.000 0.433 129 E N 0.265 120.506 120.200 0.067 0.000 2.047 129 E HA -0.258 4.092 4.350 0.000 0.000 0.191 129 E C 2.152 178.775 176.600 0.038 0.000 0.987 129 E CA 1.305 57.729 56.400 0.041 0.000 0.799 129 E CB -0.029 29.690 29.700 0.032 0.000 0.752 129 E HN 0.226 nan 8.360 nan 0.000 0.449 130 Q N 0.338 120.160 119.800 0.037 0.000 2.124 130 Q HA 0.122 4.462 4.340 0.000 0.000 0.202 130 Q C 0.039 176.036 176.000 -0.005 0.000 0.977 130 Q CA 0.963 56.769 55.803 0.004 0.000 0.850 130 Q CB -0.487 28.240 28.738 -0.018 0.000 0.901 130 Q HN 0.328 nan 8.270 nan 0.000 0.429 131 A N -0.113 122.722 122.820 0.025 0.000 2.565 131 A HA 0.252 4.572 4.320 0.000 0.000 0.237 131 A C -0.473 177.149 177.584 0.063 0.000 1.053 131 A CA -0.086 51.971 52.037 0.035 0.000 0.755 131 A CB 0.328 19.415 19.000 0.146 0.000 0.980 131 A HN 0.124 nan 8.150 nan 0.000 0.506 132 V N 3.609 123.547 119.914 0.040 0.000 2.398 132 V HA 0.158 4.278 4.120 0.000 0.000 0.286 132 V C -0.298 175.884 176.094 0.146 0.000 1.026 132 V CA -0.435 61.912 62.300 0.078 0.000 0.868 132 V CB 1.131 32.964 31.823 0.017 0.000 0.982 132 V HN 0.753 nan 8.190 nan 0.000 0.443 133 Y N 3.521 123.845 120.300 0.039 0.000 2.537 133 Y HA 0.386 4.936 4.550 0.000 0.000 0.339 133 Y C 1.264 177.171 175.900 0.013 0.000 1.066 133 Y CA -0.504 57.597 58.100 0.003 0.000 1.357 133 Y CB 0.998 39.411 38.460 -0.078 0.000 1.175 133 Y HN 0.699 nan 8.280 nan 0.000 0.525 134 G N 6.898 115.549 108.800 -0.248 0.000 3.414 134 G HA2 0.087 4.047 3.960 0.000 0.000 0.258 134 G HA3 0.087 4.047 3.960 0.000 0.000 0.258 134 G C -0.308 174.456 174.900 -0.227 0.000 1.348 134 G CA -0.423 44.590 45.100 -0.145 0.000 1.319 134 G HN 0.571 nan 8.290 nan 0.000 0.555 135 L N 1.679 122.717 121.223 -0.308 0.000 2.454 135 L HA 0.524 4.864 4.340 0.000 0.000 0.284 135 L C 1.569 178.463 176.870 0.040 0.000 1.139 135 L CA -0.237 54.527 54.840 -0.126 0.000 0.911 135 L CB 0.415 42.463 42.059 -0.019 0.000 1.262 135 L HN 0.121 nan 8.230 nan 0.000 0.453 136 A N 3.146 125.969 122.820 0.004 0.000 1.969 136 A HA -0.110 4.210 4.320 0.000 0.000 0.218 136 A C 1.895 179.466 177.584 -0.023 0.000 1.169 136 A CA 1.253 53.292 52.037 0.005 0.000 0.635 136 A CB -0.240 18.756 19.000 -0.007 0.000 0.810 136 A HN 0.760 nan 8.150 nan 0.000 0.445 137 E N -1.593 118.565 120.200 -0.069 0.000 2.338 137 E HA -0.149 4.201 4.350 0.000 0.000 0.197 137 E C 0.827 177.127 176.600 -0.500 0.000 1.007 137 E CA 0.989 57.219 56.400 -0.282 0.000 0.849 137 E CB -0.197 29.319 29.700 -0.306 0.000 0.774 137 E HN 0.898 nan 8.360 nan 0.000 0.506 138 W N -0.634 120.717 121.300 0.085 0.000 2.870 138 W HA 0.311 4.971 4.660 0.000 0.000 0.358 138 W C 0.500 177.054 176.519 0.059 0.000 1.043 138 W CA -0.413 56.978 57.345 0.075 0.000 1.692 138 W CB 0.783 30.299 29.460 0.092 0.000 1.100 138 W HN -0.118 nan 8.180 nan 0.000 0.557 139 N N 0.226 119.041 118.700 0.191 0.000 2.451 139 N HA 0.054 4.794 4.740 0.000 0.000 0.271 139 N C 1.002 176.553 175.510 0.068 0.000 1.410 139 N CA 0.136 53.269 53.050 0.139 0.000 0.884 139 N CB 1.063 39.634 38.487 0.140 0.000 1.332 139 N HN -0.091 nan 8.380 nan 0.000 0.498 140 V N 0.880 120.818 119.914 0.040 0.000 2.287 140 V HA -0.248 3.872 4.120 0.000 0.000 0.248 140 V C 1.769 177.864 176.094 0.002 0.000 1.053 140 V CA 1.865 64.169 62.300 0.007 0.000 1.027 140 V CB -0.168 31.646 31.823 -0.015 0.000 0.646 140 V HN 0.216 nan 8.190 nan 0.000 0.447 141 D N -0.072 120.335 120.400 0.011 0.000 2.097 141 D HA -0.155 4.485 4.640 0.000 0.000 0.195 141 D C 2.276 178.570 176.300 -0.010 0.000 0.989 141 D CA 1.326 55.325 54.000 -0.001 0.000 0.827 141 D CB -0.241 40.564 40.800 0.009 0.000 0.966 141 D HN 0.403 nan 8.370 nan 0.000 0.456 142 K N 0.029 120.433 120.400 0.005 0.000 2.148 142 K HA 0.026 4.346 4.320 0.000 0.000 0.204 142 K C 2.195 178.777 176.600 -0.030 0.000 1.050 142 K CA 0.305 56.588 56.287 -0.006 0.000 0.942 142 K CB -0.044 32.467 32.500 0.019 0.000 0.724 142 K HN 0.104 nan 8.250 nan 0.000 0.446 143 L N 1.183 122.395 121.223 -0.019 0.000 2.191 143 L HA -0.181 4.159 4.340 0.000 0.000 0.212 143 L C 1.963 178.781 176.870 -0.086 0.000 1.103 143 L CA 0.769 55.587 54.840 -0.036 0.000 0.769 143 L CB -0.373 41.691 42.059 0.008 0.000 0.908 143 L HN 0.293 nan 8.230 nan 0.000 0.438 144 N N -0.328 118.321 118.700 -0.085 0.000 2.223 144 N HA -0.133 4.607 4.740 0.000 0.000 0.185 144 N C 1.486 176.895 175.510 -0.168 0.000 1.016 144 N CA 1.986 54.962 53.050 -0.123 0.000 0.863 144 N CB 0.112 38.547 38.487 -0.088 0.000 0.983 144 N HN 0.449 nan 8.380 nan 0.000 0.429 145 T N -3.063 111.406 114.554 -0.141 0.000 3.084 145 T HA 0.461 4.811 4.350 0.000 0.000 0.270 145 T C 0.372 174.972 174.700 -0.165 0.000 1.008 145 T CA -0.532 61.478 62.100 -0.149 0.000 0.900 145 T CB 0.457 69.264 68.868 -0.101 0.000 1.084 145 T HN 0.104 nan 8.240 nan 0.000 0.538 146 A N 1.806 124.516 122.820 -0.183 0.000 2.450 146 A HA 0.515 4.835 4.320 0.000 0.000 0.255 146 A C 0.939 178.350 177.584 -0.289 0.000 1.096 146 A CA -0.594 51.322 52.037 -0.202 0.000 0.778 146 A CB 0.150 19.041 19.000 -0.182 0.000 1.031 146 A HN 0.333 nan 8.150 nan 0.000 0.494 147 N N 0.542 119.089 118.700 -0.255 0.000 2.322 147 N HA 0.088 4.828 4.740 0.000 0.000 0.181 147 N C -0.620 174.682 175.510 -0.348 0.000 1.088 147 N CA 0.335 53.213 53.050 -0.287 0.000 0.885 147 N CB 0.344 38.717 38.487 -0.191 0.000 1.013 147 N HN 0.535 nan 8.380 nan 0.000 0.472 148 L N 1.374 122.406 121.223 -0.319 0.000 2.343 148 L HA 0.518 4.858 4.340 0.000 0.000 0.278 148 L C -1.465 175.230 176.870 -0.291 0.000 0.996 148 L CA -0.688 53.944 54.840 -0.345 0.000 0.831 148 L CB 1.114 42.973 42.059 -0.333 0.000 1.232 148 L HN -0.186 nan 8.230 nan 0.000 0.413 149 I N 5.047 125.411 120.570 -0.344 0.000 2.362 149 I HA 0.635 4.805 4.170 0.000 0.000 0.289 149 I C 0.168 176.274 176.117 -0.018 0.000 0.994 149 I CA -0.298 60.892 61.300 -0.183 0.000 1.158 149 I CB 1.927 39.787 38.000 -0.235 0.000 1.315 149 I HN 0.721 nan 8.210 nan 0.000 0.451 150 A N 6.776 129.648 122.820 0.087 0.000 2.366 150 A HA 0.621 4.941 4.320 0.000 0.000 0.322 150 A C -0.190 177.465 177.584 0.118 0.000 1.397 150 A CA -0.552 51.603 52.037 0.196 0.000 0.984 150 A CB -0.026 19.171 19.000 0.327 0.000 1.149 150 A HN 0.471 nan 8.150 nan 0.000 0.540 151 V N 5.065 125.053 119.914 0.123 0.000 2.572 151 V HA 0.115 4.235 4.120 0.000 0.000 0.291 151 V C -1.927 174.149 176.094 -0.030 0.000 1.039 151 V CA -0.955 61.367 62.300 0.037 0.000 1.055 151 V CB 0.610 32.512 31.823 0.131 0.000 0.969 151 V HN 0.705 nan 8.190 nan 0.000 0.482 152 P HA 0.115 nan 4.420 nan 0.000 0.269 152 P C 0.448 177.724 177.300 -0.040 0.000 1.217 152 P CA 0.271 63.222 63.100 -0.248 0.000 0.783 152 P CB 0.410 31.824 31.700 -0.477 0.000 0.898 153 G N 0.343 109.126 108.800 -0.027 0.000 2.664 153 G HA2 0.079 4.039 3.960 0.000 0.000 0.242 153 G HA3 0.079 4.039 3.960 0.000 0.000 0.242 153 G C 1.399 176.233 174.900 -0.110 0.000 1.225 153 G CA -0.263 44.774 45.100 -0.105 0.000 0.849 153 G HN 0.755 nan 8.290 nan 0.000 0.581 154 C N -0.252 119.046 119.300 -0.003 0.000 2.436 154 C HA -0.078 4.382 4.460 0.000 0.000 0.277 154 C C 2.209 177.191 174.990 -0.013 0.000 1.241 154 C CA 1.039 60.048 59.018 -0.014 0.000 1.721 154 C CB -1.555 26.165 27.740 -0.033 0.000 2.043 154 C HN 0.652 nan 8.230 nan 0.000 0.472 155 Y N 2.586 122.918 120.300 0.053 0.000 2.145 155 Y HA 0.033 4.583 4.550 0.000 0.000 0.286 155 Y C 0.238 176.058 175.900 -0.133 0.000 1.145 155 Y CA 1.998 60.124 58.100 0.043 0.000 1.148 155 Y CB -2.196 36.382 38.460 0.196 0.000 0.981 155 Y HN 0.252 nan 8.280 nan 0.000 0.507 156 P HA -0.161 nan 4.420 nan 0.000 0.217 156 P C 1.522 178.808 177.300 -0.023 0.000 1.148 156 P CA 2.352 65.376 63.100 -0.127 0.000 0.828 156 P CB -0.124 31.483 31.700 -0.155 0.000 0.783 157 T N -0.467 114.075 114.554 -0.021 0.000 2.595 157 T HA -0.183 4.167 4.350 0.000 0.000 0.264 157 T C 1.903 176.628 174.700 0.042 0.000 1.058 157 T CA 1.933 64.034 62.100 0.001 0.000 1.166 157 T CB -1.075 67.781 68.868 -0.019 0.000 0.863 157 T HN 0.052 nan 8.240 nan 0.000 0.415 158 A N 1.303 124.156 122.820 0.056 0.000 1.933 158 A HA 0.173 4.493 4.320 0.000 0.000 0.218 158 A C 2.630 180.267 177.584 0.089 0.000 1.175 158 A CA 1.872 53.953 52.037 0.073 0.000 0.628 158 A CB -1.114 17.943 19.000 0.096 0.000 0.814 158 A HN 0.515 nan 8.150 nan 0.000 0.444 159 A N -0.544 122.329 122.820 0.088 0.000 1.883 159 A HA -0.249 4.071 4.320 0.000 0.000 0.217 159 A C 2.131 179.754 177.584 0.064 0.000 1.186 159 A CA 1.817 53.899 52.037 0.075 0.000 0.624 159 A CB -0.562 18.453 19.000 0.027 0.000 0.822 159 A HN 0.663 nan 8.150 nan 0.000 0.444 160 Q N -0.686 119.152 119.800 0.063 0.000 2.187 160 Q HA 0.115 4.455 4.340 0.000 0.000 0.199 160 Q C 2.037 178.120 176.000 0.138 0.000 0.957 160 Q CA 0.803 56.647 55.803 0.068 0.000 0.857 160 Q CB -0.198 28.586 28.738 0.076 0.000 0.929 160 Q HN 0.656 nan 8.270 nan 0.000 0.453 161 L N 0.189 121.524 121.223 0.186 0.000 2.083 161 L HA -0.191 4.149 4.340 0.000 0.000 0.209 161 L C 2.350 179.407 176.870 0.312 0.000 1.083 161 L CA 0.940 55.957 54.840 0.295 0.000 0.752 161 L CB -0.347 41.751 42.059 0.065 0.000 0.899 161 L HN 0.154 nan 8.230 nan 0.000 0.433 162 S N -0.035 115.771 115.700 0.177 0.000 2.355 162 S HA -0.100 4.370 4.470 0.000 0.000 0.222 162 S C 1.914 176.584 174.600 0.117 0.000 1.031 162 S CA 1.240 59.532 58.200 0.155 0.000 0.993 162 S CB -0.163 63.102 63.200 0.109 0.000 0.859 162 S HN 0.295 nan 8.310 nan 0.000 0.453 163 L N 0.804 122.071 121.223 0.072 0.000 2.298 163 L HA 0.136 4.476 4.340 0.000 0.000 0.209 163 L C 2.393 179.231 176.870 -0.053 0.000 1.084 163 L CA 0.583 55.429 54.840 0.009 0.000 0.816 163 L CB -0.292 41.767 42.059 0.002 0.000 0.967 163 L HN 0.228 nan 8.230 nan 0.000 0.460 164 K N 1.082 121.428 120.400 -0.091 0.000 2.009 164 K HA -0.150 4.170 4.320 0.000 0.000 0.210 164 K C -0.625 175.780 176.600 -0.324 0.000 1.049 164 K CA 1.624 57.745 56.287 -0.276 0.000 0.929 164 K CB -0.800 31.390 32.500 -0.517 0.000 0.714 164 K HN 0.134 nan 8.250 nan 0.000 0.440 165 P HA -0.137 nan 4.420 nan 0.000 0.220 165 P C 1.347 178.567 177.300 -0.133 0.000 1.148 165 P CA 1.233 64.216 63.100 -0.194 0.000 0.803 165 P CB -0.053 31.620 31.700 -0.046 0.000 0.782 166 L N -1.214 119.946 121.223 -0.104 0.000 2.056 166 L HA -0.098 4.242 4.340 0.000 0.000 0.207 166 L C 2.744 179.558 176.870 -0.093 0.000 1.078 166 L CA 1.253 56.035 54.840 -0.097 0.000 0.749 166 L CB -0.841 41.168 42.059 -0.083 0.000 0.901 166 L HN -0.133 nan 8.230 nan 0.000 0.433 167 I N -0.023 120.484 120.570 -0.105 0.000 2.193 167 I HA -0.239 3.931 4.170 0.000 0.000 0.240 167 I C 2.049 178.099 176.117 -0.112 0.000 1.084 167 I CA 1.138 62.377 61.300 -0.101 0.000 1.365 167 I CB -0.389 37.546 38.000 -0.109 0.000 1.064 167 I HN 0.211 nan 8.210 nan 0.000 0.410 168 D N 1.022 121.330 120.400 -0.153 0.000 2.221 168 D HA -0.134 4.506 4.640 0.000 0.000 0.204 168 D C 2.070 178.309 176.300 -0.101 0.000 0.982 168 D CA 1.384 55.298 54.000 -0.144 0.000 0.857 168 D CB -0.473 40.201 40.800 -0.210 0.000 0.934 168 D HN 0.417 nan 8.370 nan 0.000 0.475 169 G N -0.612 108.131 108.800 -0.095 0.000 2.920 169 G HA2 0.210 4.170 3.960 0.000 0.000 0.208 169 G HA3 0.210 4.170 3.960 0.000 0.000 0.208 169 G C 1.229 176.095 174.900 -0.056 0.000 1.159 169 G CA 0.425 45.484 45.100 -0.068 0.000 0.784 169 G HN 0.434 nan 8.290 nan 0.000 0.535 170 G N 0.094 108.859 108.800 -0.059 0.000 2.198 170 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 170 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 170 G C 1.052 175.928 174.900 -0.040 0.000 1.025 170 G CA 0.497 45.570 45.100 -0.046 0.000 0.769 170 G HN 0.445 nan 8.290 nan 0.000 0.507 171 L N -1.116 120.079 121.223 -0.048 0.000 2.418 171 L HA 0.306 4.646 4.340 0.000 0.000 0.218 171 L C 1.407 178.257 176.870 -0.033 0.000 1.125 171 L CA 0.531 55.344 54.840 -0.044 0.000 0.835 171 L CB -0.123 41.898 42.059 -0.063 0.000 0.953 171 L HN 0.242 nan 8.230 nan 0.000 0.454 172 L N 0.060 121.265 121.223 -0.030 0.000 2.317 172 L HA 0.278 4.618 4.340 0.000 0.000 0.281 172 L C -0.315 176.553 176.870 -0.003 0.000 1.024 172 L CA -0.673 54.159 54.840 -0.013 0.000 0.810 172 L CB 1.624 43.678 42.059 -0.009 0.000 1.240 172 L HN -0.146 nan 8.230 nan 0.000 0.427 173 D N 3.174 123.579 120.400 0.008 0.000 2.435 173 D HA 0.142 4.782 4.640 0.000 0.000 0.230 173 D C 0.760 177.091 176.300 0.050 0.000 1.215 173 D CA 0.012 54.024 54.000 0.020 0.000 0.947 173 D CB 0.752 41.560 40.800 0.013 0.000 1.048 173 D HN 0.415 nan 8.370 nan 0.000 0.512 174 L N 2.662 123.914 121.223 0.048 0.000 2.552 174 L HA -0.053 4.287 4.340 0.000 0.000 0.227 174 L C 2.381 179.346 176.870 0.158 0.000 1.146 174 L CA 0.877 55.761 54.840 0.074 0.000 0.858 174 L CB -0.418 41.650 42.059 0.015 0.000 0.969 174 L HN 0.451 nan 8.230 nan 0.000 0.451 175 T N -3.242 111.394 114.554 0.137 0.000 3.007 175 T HA -0.236 4.114 4.350 0.000 0.000 0.270 175 T C 1.000 175.815 174.700 0.192 0.000 1.107 175 T CA 0.440 62.642 62.100 0.171 0.000 1.118 175 T CB -0.118 68.807 68.868 0.095 0.000 0.889 175 T HN 0.338 nan 8.240 nan 0.000 0.506 176 Q N 0.602 120.506 119.800 0.173 0.000 2.390 176 Q HA 0.261 4.601 4.340 0.000 0.000 0.249 176 Q C -1.212 174.969 176.000 0.302 0.000 0.996 176 Q CA -1.141 54.765 55.803 0.172 0.000 0.899 176 Q CB 0.377 29.185 28.738 0.117 0.000 1.216 176 Q HN 0.441 nan 8.270 nan 0.000 0.465 177 W N 5.542 126.868 121.300 0.044 0.000 2.322 177 W HA 0.173 4.833 4.660 0.000 0.000 0.328 177 W C -2.030 174.522 176.519 0.056 0.000 1.395 177 W CA -2.059 55.316 57.345 0.049 0.000 1.267 177 W CB -0.501 28.996 29.460 0.062 0.000 1.259 177 W HN 0.575 nan 8.180 nan 0.000 0.560 178 P HA -0.047 nan 4.420 nan 0.000 0.264 178 P C -0.358 177.061 177.300 0.198 0.000 1.183 178 P CA 0.218 63.422 63.100 0.174 0.000 0.763 178 P CB 0.401 32.166 31.700 0.109 0.000 0.807 179 V N 5.903 125.912 119.914 0.159 0.000 2.333 179 V HA 0.278 4.398 4.120 0.000 0.000 0.274 179 V C 0.420 176.585 176.094 0.118 0.000 1.028 179 V CA -0.230 62.153 62.300 0.138 0.000 0.851 179 V CB 0.582 32.466 31.823 0.102 0.000 1.000 179 V HN 0.368 nan 8.190 nan 0.000 0.456 180 I N 5.249 125.901 120.570 0.138 0.000 2.306 180 I HA 0.371 4.541 4.170 0.000 0.000 0.288 180 I C 0.085 176.248 176.117 0.075 0.000 1.036 180 I CA -0.147 61.247 61.300 0.157 0.000 1.221 180 I CB 0.643 38.817 38.000 0.291 0.000 1.385 180 I HN 0.502 nan 8.210 nan 0.000 0.472 181 N N 6.008 124.737 118.700 0.049 0.000 2.437 181 N HA 0.619 5.359 4.740 0.000 0.000 0.259 181 N C -0.774 174.755 175.510 0.031 0.000 0.983 181 N CA -0.178 52.876 53.050 0.006 0.000 0.937 181 N CB 2.262 40.737 38.487 -0.020 0.000 1.122 181 N HN 0.658 nan 8.380 nan 0.000 0.499 182 A N 1.822 124.666 122.820 0.040 0.000 2.386 182 A HA 0.725 5.045 4.320 0.000 0.000 0.311 182 A C -0.398 177.350 177.584 0.273 0.000 1.068 182 A CA -0.526 51.621 52.037 0.182 0.000 0.743 182 A CB 1.239 20.425 19.000 0.311 0.000 1.258 182 A HN 0.406 nan 8.150 nan 0.000 0.429 183 T N 1.319 116.066 114.554 0.322 0.000 2.824 183 T HA 0.600 4.950 4.350 0.000 0.000 0.282 183 T C -0.251 174.709 174.700 0.433 0.000 0.993 183 T CA -0.326 61.991 62.100 0.362 0.000 0.967 183 T CB 1.431 70.458 68.868 0.264 0.000 0.960 183 T HN 0.722 nan 8.240 nan 0.000 0.441 184 S N 1.595 117.514 115.700 0.365 0.000 2.532 184 S HA 0.759 5.230 4.470 0.000 0.000 0.301 184 S C 0.600 175.093 174.600 -0.178 0.000 1.083 184 S CA -0.613 57.684 58.200 0.161 0.000 1.025 184 S CB 0.973 64.218 63.200 0.075 0.000 1.056 184 S HN 0.918 nan 8.310 nan 0.000 0.494 185 G N 1.235 109.888 108.800 -0.245 0.000 2.606 185 G HA2 0.332 4.292 3.960 0.000 0.000 0.252 185 G HA3 0.332 4.292 3.960 0.000 0.000 0.252 185 G C 0.975 175.697 174.900 -0.297 0.000 1.206 185 G CA -0.459 44.270 45.100 -0.619 0.000 0.861 185 G HN 0.725 nan 8.290 nan 0.000 0.561 186 V N 1.037 120.775 119.914 -0.293 0.000 2.759 186 V HA -0.173 3.947 4.120 0.000 0.000 0.256 186 V C 3.010 179.059 176.094 -0.074 0.000 1.080 186 V CA 2.036 64.237 62.300 -0.165 0.000 1.101 186 V CB -0.542 31.185 31.823 -0.160 0.000 0.698 186 V HN 0.876 nan 8.190 nan 0.000 0.477 187 S N 1.511 117.142 115.700 -0.116 0.000 2.440 187 S HA -0.120 4.350 4.470 0.000 0.000 0.238 187 S C 2.029 176.684 174.600 0.092 0.000 1.010 187 S CA 1.333 59.472 58.200 -0.101 0.000 0.972 187 S CB -0.785 62.248 63.200 -0.279 0.000 0.774 187 S HN 0.560 nan 8.310 nan 0.000 0.501 188 G N 1.098 109.923 108.800 0.043 0.000 2.471 188 G HA2 0.157 4.117 3.960 0.000 0.000 0.219 188 G HA3 0.157 4.117 3.960 0.000 0.000 0.219 188 G C 1.487 176.467 174.900 0.133 0.000 1.125 188 G CA 0.486 45.636 45.100 0.083 0.000 0.775 188 G HN 0.780 nan 8.290 nan 0.000 0.548 189 A N -0.286 122.597 122.820 0.104 0.000 2.119 189 A HA 0.491 4.811 4.320 0.000 0.000 0.217 189 A C 1.537 179.201 177.584 0.133 0.000 1.153 189 A CA 1.448 53.543 52.037 0.096 0.000 0.692 189 A CB -0.561 18.453 19.000 0.024 0.000 0.799 189 A HN 1.786 nan 8.150 nan 0.000 0.458 190 G N -1.455 107.470 108.800 0.208 0.000 2.707 190 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 190 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 190 G C -0.310 174.661 174.900 0.118 0.000 1.315 190 G CA -0.260 44.948 45.100 0.180 0.000 0.832 190 G HN 0.667 nan 8.290 nan 0.000 0.573 191 R N 1.022 121.380 120.500 -0.237 0.000 2.242 191 R HA 0.503 4.843 4.340 0.000 0.000 0.334 191 R C 0.419 176.634 176.300 -0.142 0.000 1.071 191 R CA 0.418 56.250 56.100 -0.446 0.000 0.922 191 R CB -0.055 29.746 30.300 -0.832 0.000 1.023 191 R HN 0.855 nan 8.270 nan 0.000 0.458 192 K N 1.878 122.257 120.400 -0.035 0.000 2.636 192 K HA 0.227 4.547 4.320 0.000 0.000 0.268 192 K C -1.977 174.634 176.600 0.018 0.000 0.958 192 K CA -0.835 55.446 56.287 -0.010 0.000 0.875 192 K CB 1.021 33.523 32.500 0.003 0.000 1.382 192 K HN 0.388 nan 8.250 nan 0.000 0.405 193 A N 1.913 124.739 122.820 0.011 0.000 2.437 193 A HA 0.634 4.955 4.320 0.000 0.000 0.303 193 A C -0.273 177.320 177.584 0.015 0.000 1.324 193 A CA 0.196 52.244 52.037 0.018 0.000 0.983 193 A CB -0.351 18.656 19.000 0.012 0.000 1.142 193 A HN 0.886 nan 8.150 nan 0.000 0.541 194 A N 2.554 125.385 122.820 0.018 0.000 2.515 194 A HA 0.667 4.987 4.320 0.000 0.000 0.296 194 A C 0.854 178.442 177.584 0.007 0.000 1.094 194 A CA -0.571 51.472 52.037 0.009 0.000 0.718 194 A CB 0.555 19.556 19.000 0.003 0.000 1.307 194 A HN 0.498 nan 8.150 nan 0.000 0.408 195 I N 1.232 121.803 120.570 0.002 0.000 2.163 195 I HA -0.224 3.946 4.170 0.000 0.000 0.243 195 I C 2.722 178.831 176.117 -0.013 0.000 1.085 195 I CA 2.694 63.994 61.300 -0.000 0.000 1.347 195 I CB -1.258 36.741 38.000 -0.001 0.000 1.044 195 I HN 0.838 nan 8.210 nan 0.000 0.408 196 S N 1.955 117.638 115.700 -0.029 0.000 2.423 196 S HA -0.122 4.348 4.470 0.000 0.000 0.231 196 S C 1.340 175.896 174.600 -0.072 0.000 1.014 196 S CA 1.083 59.249 58.200 -0.058 0.000 0.965 196 S CB -0.630 62.523 63.200 -0.079 0.000 0.785 196 S HN 0.637 nan 8.310 nan 0.000 0.495 197 N N 1.142 119.815 118.700 -0.045 0.000 2.230 197 N HA 0.155 4.895 4.740 0.000 0.000 0.202 197 N C 0.034 175.540 175.510 -0.006 0.000 1.119 197 N CA 0.020 53.046 53.050 -0.039 0.000 0.851 197 N CB -0.149 38.332 38.487 -0.010 0.000 0.990 197 N HN 0.293 nan 8.380 nan 0.000 0.497 198 S N 0.114 115.818 115.700 0.007 0.000 2.562 198 S HA 0.095 4.565 4.470 0.000 0.000 0.281 198 S C 0.850 175.485 174.600 0.059 0.000 1.333 198 S CA -0.659 57.572 58.200 0.052 0.000 1.052 198 S CB 0.039 63.267 63.200 0.047 0.000 0.884 198 S HN 0.266 nan 8.310 nan 0.000 0.506 199 F N 3.522 123.471 119.950 -0.002 0.000 2.065 199 F HA -0.196 4.331 4.527 0.000 0.000 0.298 199 F C 2.418 178.214 175.800 -0.006 0.000 1.112 199 F CA 2.086 60.084 58.000 -0.004 0.000 1.212 199 F CB -0.612 38.389 39.000 0.001 0.000 0.975 199 F HN 0.674 nan 8.300 nan 0.000 0.476 200 C N 0.656 120.090 119.300 0.225 0.000 2.472 200 C HA -0.059 4.401 4.460 0.000 0.000 0.278 200 C C 2.260 177.250 174.990 -0.001 0.000 1.447 200 C CA 0.478 59.580 59.018 0.139 0.000 1.773 200 C CB -1.201 26.634 27.740 0.159 0.000 1.793 200 C HN 0.448 nan 8.230 nan 0.000 0.544 201 E N 0.624 120.805 120.200 -0.032 0.000 2.481 201 E HA 0.076 4.426 4.350 0.000 0.000 0.195 201 E C 0.451 176.993 176.600 -0.097 0.000 1.047 201 E CA 0.412 56.782 56.400 -0.050 0.000 0.867 201 E CB 0.125 29.805 29.700 -0.034 0.000 0.858 201 E HN 0.415 nan 8.360 nan 0.000 0.513 202 V N 1.388 121.199 119.914 -0.173 0.000 2.472 202 V HA 0.288 4.408 4.120 0.000 0.000 0.290 202 V C 0.805 176.789 176.094 -0.183 0.000 1.037 202 V CA -0.037 62.145 62.300 -0.197 0.000 0.908 202 V CB 1.622 33.283 31.823 -0.270 0.000 0.985 202 V HN 0.184 nan 8.190 nan 0.000 0.454 203 S N 4.029 119.660 115.700 -0.114 0.000 5.292 203 S HA 0.571 5.041 4.470 0.000 0.000 0.140 203 S C -0.831 173.754 174.600 -0.026 0.000 1.134 203 S CA -0.276 57.885 58.200 -0.065 0.000 1.221 203 S CB 0.543 63.723 63.200 -0.034 0.000 2.080 203 S HN 0.611 nan 8.310 nan 0.000 0.736 204 L N 1.676 122.904 121.223 0.008 0.000 2.588 204 L HA 0.708 5.048 4.340 0.000 0.000 0.263 204 L C -1.801 175.112 176.870 0.072 0.000 0.935 204 L CA 0.032 54.904 54.840 0.054 0.000 0.891 204 L CB 1.933 44.034 42.059 0.070 0.000 1.318 204 L HN 0.842 nan 8.230 nan 0.000 0.409 205 Q N 5.543 125.408 119.800 0.107 0.000 2.327 205 Q HA 0.581 4.921 4.340 0.000 0.000 0.265 205 Q C -2.765 173.287 176.000 0.087 0.000 0.993 205 Q CA -1.643 54.213 55.803 0.088 0.000 0.885 205 Q CB 2.971 31.734 28.738 0.041 0.000 1.379 205 Q HN 0.395 nan 8.270 nan 0.000 0.408 206 P HA 0.144 nan 4.420 nan 0.000 0.272 206 P C -1.562 175.669 177.300 -0.115 0.000 1.223 206 P CA 0.364 63.205 63.100 -0.431 0.000 0.784 206 P CB 0.135 31.518 31.700 -0.528 0.000 0.923 207 Y N -2.981 117.135 120.300 -0.306 0.000 2.655 207 Y HA 0.630 5.180 4.550 0.000 0.000 0.336 207 Y C 0.852 176.666 175.900 -0.144 0.000 1.154 207 Y CA -1.105 56.899 58.100 -0.159 0.000 1.055 207 Y CB 0.349 38.767 38.460 -0.071 0.000 1.295 207 Y HN 0.637 nan 8.280 nan 0.000 0.465 208 G N 0.660 109.464 108.800 0.006 0.000 2.283 208 G HA2 -0.232 3.728 3.960 0.000 0.000 0.280 208 G HA3 -0.232 3.728 3.960 0.000 0.000 0.280 208 G C -0.369 174.449 174.900 -0.137 0.000 1.029 208 G CA 0.153 45.240 45.100 -0.022 0.000 0.840 208 G HN 0.836 nan 8.290 nan 0.000 0.505 209 V N 0.918 120.727 119.914 -0.176 0.000 2.450 209 V HA 0.292 4.412 4.120 0.000 0.000 0.281 209 V C 1.541 177.583 176.094 -0.087 0.000 1.019 209 V CA 0.976 63.107 62.300 -0.281 0.000 1.062 209 V CB -0.657 30.991 31.823 -0.292 0.000 0.979 209 V HN 0.693 nan 8.190 nan 0.000 0.477 210 F N 3.301 123.238 119.950 -0.022 0.000 3.048 210 F HA -0.253 4.274 4.527 0.000 0.000 0.287 210 F C 1.489 177.335 175.800 0.077 0.000 0.796 210 F CA 1.567 59.595 58.000 0.046 0.000 1.111 210 F CB -2.310 36.712 39.000 0.037 0.000 1.320 210 F HN 0.731 nan 8.300 nan 0.000 0.430 211 T N -6.091 108.587 114.554 0.207 0.000 3.080 211 T HA 0.127 4.477 4.350 0.000 0.000 0.280 211 T C 0.385 175.184 174.700 0.165 0.000 0.926 211 T CA 0.109 62.315 62.100 0.178 0.000 0.883 211 T CB -0.064 68.863 68.868 0.098 0.000 1.194 211 T HN 0.361 nan 8.240 nan 0.000 0.541 212 H N 3.286 122.397 119.070 0.069 0.000 2.886 212 H HA 0.167 4.723 4.556 0.000 0.000 0.329 212 H C 1.795 177.151 175.328 0.047 0.000 1.044 212 H CA 0.340 56.418 56.048 0.051 0.000 1.456 212 H CB 1.078 30.875 29.762 0.057 0.000 1.464 212 H HN 0.402 nan 8.280 nan 0.000 0.573 213 R N 4.199 124.593 120.500 -0.177 0.000 2.241 213 R HA -0.109 4.231 4.340 0.000 0.000 0.224 213 R C 0.760 177.164 176.300 0.173 0.000 1.101 213 R CA 1.263 57.261 56.100 -0.170 0.000 0.995 213 R CB -0.439 29.577 30.300 -0.473 0.000 0.870 213 R HN 0.730 nan 8.270 nan 0.000 0.463 214 H N 0.016 119.321 119.070 0.392 0.000 2.495 214 H HA -0.023 4.533 4.556 0.000 0.000 0.287 214 H C 2.080 177.329 175.328 -0.132 0.000 1.033 214 H CA 0.560 56.688 56.048 0.134 0.000 1.307 214 H CB 0.266 30.014 29.762 -0.024 0.000 1.401 214 H HN 0.260 nan 8.280 nan 0.000 0.555 215 Q N 1.200 121.064 119.800 0.108 0.000 1.993 215 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 215 Q C -0.723 175.252 176.000 -0.042 0.000 0.984 215 Q CA 1.434 57.263 55.803 0.044 0.000 0.837 215 Q CB -0.991 27.880 28.738 0.222 0.000 0.902 215 Q HN 0.439 nan 8.270 nan 0.000 0.423 216 P HA -0.151 nan 4.420 nan 0.000 0.217 216 P C 1.131 178.404 177.300 -0.046 0.000 1.150 216 P CA 1.419 64.445 63.100 -0.123 0.000 0.832 216 P CB -0.250 31.229 31.700 -0.367 0.000 0.787 217 E N 0.140 120.371 120.200 0.051 0.000 2.070 217 E HA -0.190 4.160 4.350 0.000 0.000 0.197 217 E C 2.078 178.678 176.600 -0.001 0.000 1.004 217 E CA 1.253 57.661 56.400 0.013 0.000 0.805 217 E CB -0.511 29.272 29.700 0.139 0.000 0.744 217 E HN 0.160 nan 8.360 nan 0.000 0.451 218 I N 0.810 121.350 120.570 -0.050 0.000 2.179 218 I HA -0.256 3.914 4.170 0.000 0.000 0.242 218 I C 2.633 178.700 176.117 -0.083 0.000 1.088 218 I CA 1.090 62.349 61.300 -0.069 0.000 1.357 218 I CB -0.370 37.547 38.000 -0.138 0.000 1.051 218 I HN 0.199 nan 8.210 nan 0.000 0.409 219 A N 0.317 123.070 122.820 -0.112 0.000 1.902 219 A HA -0.150 4.170 4.320 0.000 0.000 0.217 219 A C 2.441 179.918 177.584 -0.178 0.000 1.181 219 A CA 1.816 53.760 52.037 -0.155 0.000 0.623 219 A CB -0.970 17.926 19.000 -0.172 0.000 0.818 219 A HN 0.241 nan 8.150 nan 0.000 0.443 220 V N -0.471 119.319 119.914 -0.207 0.000 2.307 220 V HA -0.218 3.902 4.120 0.000 0.000 0.245 220 V C 2.434 178.312 176.094 -0.360 0.000 1.045 220 V CA 1.990 64.109 62.300 -0.302 0.000 1.024 220 V CB -0.975 30.603 31.823 -0.409 0.000 0.651 220 V HN 0.646 nan 8.190 nan 0.000 0.449 221 H N -0.590 118.314 119.070 -0.277 0.000 2.395 221 H HA 0.039 4.595 4.556 0.000 0.000 0.299 221 H C 2.258 177.466 175.328 -0.200 0.000 1.070 221 H CA 1.348 57.224 56.048 -0.287 0.000 1.356 221 H CB 0.053 29.572 29.762 -0.406 0.000 1.401 221 H HN 0.327 nan 8.280 nan 0.000 0.524 222 L N -0.440 120.738 121.223 -0.076 0.000 2.313 222 L HA 0.010 4.350 4.340 0.000 0.000 0.214 222 L C 1.555 178.344 176.870 -0.134 0.000 1.119 222 L CA 0.717 55.492 54.840 -0.108 0.000 0.809 222 L CB -0.153 41.845 42.059 -0.102 0.000 0.933 222 L HN 0.389 nan 8.230 nan 0.000 0.449 223 G N 0.323 109.032 108.800 -0.153 0.000 2.176 223 G HA2 -0.174 3.786 3.960 0.000 0.000 0.252 223 G HA3 -0.174 3.786 3.960 0.000 0.000 0.252 223 G C 0.091 174.896 174.900 -0.158 0.000 1.024 223 G CA 0.244 45.252 45.100 -0.153 0.000 0.755 223 G HN 0.621 nan 8.290 nan 0.000 0.507 224 A N -0.818 121.892 122.820 -0.183 0.000 2.520 224 A HA 0.716 5.036 4.320 0.000 0.000 0.298 224 A C -0.246 177.141 177.584 -0.329 0.000 1.051 224 A CA -0.569 51.331 52.037 -0.228 0.000 0.690 224 A CB 1.318 20.213 19.000 -0.174 0.000 1.281 224 A HN 0.153 nan 8.150 nan 0.000 0.402 225 E N 0.716 120.580 120.200 -0.559 0.000 2.360 225 E HA 0.397 4.747 4.350 0.000 0.000 0.269 225 E C -0.009 176.143 176.600 -0.746 0.000 1.022 225 E CA 0.214 56.057 56.400 -0.928 0.000 0.887 225 E CB 1.373 29.955 29.700 -1.863 0.000 0.990 225 E HN 0.991 nan 8.360 nan 0.000 0.426 226 V N 0.189 119.886 119.914 -0.361 0.000 3.040 226 V HA 0.521 4.641 4.120 0.000 0.000 0.312 226 V C -0.195 176.090 176.094 0.319 0.000 1.115 226 V CA -1.107 61.218 62.300 0.041 0.000 0.998 226 V CB 2.068 33.919 31.823 0.048 0.000 1.042 226 V HN 0.348 nan 8.190 nan 0.000 0.433 227 I N 3.141 123.949 120.570 0.397 0.000 2.342 227 I HA 0.449 4.619 4.170 0.000 0.000 0.291 227 I C -0.719 175.544 176.117 0.244 0.000 1.010 227 I CA 0.050 61.557 61.300 0.344 0.000 1.308 227 I CB 1.016 39.178 38.000 0.269 0.000 1.400 227 I HN 0.810 nan 8.210 nan 0.000 0.488 228 F N 5.979 125.940 119.950 0.019 0.000 2.496 228 F HA 0.478 5.005 4.527 0.000 0.000 0.341 228 F C -0.584 175.090 175.800 -0.211 0.000 1.134 228 F CA -0.439 57.510 58.000 -0.085 0.000 0.968 228 F CB 1.451 40.403 39.000 -0.079 0.000 1.205 228 F HN 0.322 nan 8.300 nan 0.000 0.436 229 T N 8.217 122.237 114.554 -0.890 0.000 2.864 229 T HA 0.391 4.741 4.350 0.000 0.000 0.310 229 T C -2.862 171.177 174.700 -1.103 0.000 1.040 229 T CA -1.268 60.270 62.100 -0.936 0.000 0.977 229 T CB 1.397 69.952 68.868 -0.522 0.000 0.976 229 T HN 0.324 nan 8.240 nan 0.000 0.459 230 P HA 0.530 nan 4.420 nan 0.000 0.279 230 P C -1.136 175.692 177.300 -0.788 0.000 1.252 230 P CA -0.592 61.788 63.100 -1.199 0.000 0.811 230 P CB 0.944 31.622 31.700 -1.702 0.000 1.035 231 H N -0.276 118.717 119.070 -0.127 0.000 2.865 231 H HA 0.476 5.032 4.556 0.000 0.000 0.362 231 H C -0.919 174.594 175.328 0.309 0.000 1.114 231 H CA -0.691 55.430 56.048 0.121 0.000 1.208 231 H CB 1.290 31.076 29.762 0.041 0.000 1.727 231 H HN 0.190 nan 8.280 nan 0.000 0.534 232 L N 2.346 123.784 121.223 0.358 0.000 2.264 232 L HA 0.642 4.982 4.340 0.000 0.000 0.289 232 L C 0.441 177.305 176.870 -0.010 0.000 1.044 232 L CA 0.163 55.067 54.840 0.107 0.000 0.807 232 L CB 0.596 42.607 42.059 -0.080 0.000 1.192 232 L HN 0.819 nan 8.230 nan 0.000 0.425 233 G N 2.820 111.509 108.800 -0.185 0.000 2.471 233 G HA2 0.290 4.250 3.960 0.000 0.000 0.332 233 G HA3 0.290 4.250 3.960 0.000 0.000 0.332 233 G C -0.500 174.112 174.900 -0.480 0.000 1.176 233 G CA -0.720 44.229 45.100 -0.252 0.000 0.949 233 G HN 0.717 nan 8.290 nan 0.000 0.488 234 N N -0.130 118.437 118.700 -0.221 0.000 3.298 234 N HA 0.298 5.038 4.740 0.000 0.000 0.292 234 N C -0.940 174.543 175.510 -0.045 0.000 1.271 234 N CA -0.518 52.403 53.050 -0.215 0.000 1.184 234 N CB -0.383 37.994 38.487 -0.182 0.000 1.452 234 N HN 0.407 nan 8.380 nan 0.000 0.534 235 F N -2.550 117.371 119.950 -0.049 0.000 2.654 235 F HA 0.565 5.092 4.527 0.000 0.000 0.308 235 F C -2.290 173.491 175.800 -0.032 0.000 1.108 235 F CA -2.135 55.850 58.000 -0.024 0.000 0.957 235 F CB 0.984 39.979 39.000 -0.008 0.000 1.309 235 F HN -0.255 nan 8.300 nan 0.000 0.446 236 P HA 0.002 nan 4.420 nan 0.000 0.220 236 P C -0.373 176.928 177.300 0.002 0.000 1.152 236 P CA 1.154 64.242 63.100 -0.020 0.000 0.812 236 P CB 0.474 32.161 31.700 -0.021 0.000 0.792 237 R N -0.656 119.960 120.500 0.194 0.000 2.651 237 R HA 0.602 4.942 4.340 0.000 0.000 0.278 237 R C -0.216 176.262 176.300 0.296 0.000 1.010 237 R CA -0.163 56.030 56.100 0.154 0.000 0.896 237 R CB 2.269 32.609 30.300 0.066 0.000 1.211 237 R HN 0.211 nan 8.270 nan 0.000 0.456 238 G N 1.925 110.853 108.800 0.212 0.000 2.742 238 G HA2 -0.017 3.944 3.960 0.000 0.000 0.686 238 G HA3 -0.017 3.944 3.960 0.000 0.000 0.686 238 G C -1.164 173.889 174.900 0.255 0.000 1.220 238 G CA -1.033 44.190 45.100 0.205 0.000 0.783 238 G HN 0.422 nan 8.290 nan 0.000 0.646 239 I N 1.476 122.136 120.570 0.150 0.000 2.498 239 I HA 0.609 4.780 4.170 0.000 0.000 0.290 239 I C -0.004 176.202 176.117 0.149 0.000 1.032 239 I CA -0.914 60.485 61.300 0.164 0.000 1.073 239 I CB 1.976 40.017 38.000 0.069 0.000 1.251 239 I HN 0.619 nan 8.210 nan 0.000 0.426 240 L N 6.757 128.085 121.223 0.175 0.000 2.341 240 L HA 0.552 4.892 4.340 0.000 0.000 0.278 240 L C -0.935 176.025 176.870 0.149 0.000 1.005 240 L CA -0.142 54.765 54.840 0.112 0.000 0.818 240 L CB 1.412 43.499 42.059 0.047 0.000 1.259 240 L HN 0.568 nan 8.230 nan 0.000 0.418 241 E N 3.051 123.328 120.200 0.130 0.000 2.210 241 E HA 0.386 4.736 4.350 0.000 0.000 0.266 241 E C -1.219 175.434 176.600 0.089 0.000 0.883 241 E CA -0.787 55.698 56.400 0.142 0.000 0.761 241 E CB 2.098 31.912 29.700 0.190 0.000 1.156 241 E HN 0.461 nan 8.360 nan 0.000 0.412 242 T N 3.459 118.055 114.554 0.069 0.000 2.772 242 T HA 0.441 4.791 4.350 0.000 0.000 0.288 242 T C -0.054 174.688 174.700 0.070 0.000 0.994 242 T CA -0.432 61.699 62.100 0.053 0.000 0.951 242 T CB 0.149 69.029 68.868 0.020 0.000 0.933 242 T HN 0.289 nan 8.240 nan 0.000 0.447 243 I N 3.235 123.855 120.570 0.084 0.000 2.382 243 I HA 0.319 4.489 4.170 0.000 0.000 0.286 243 I C 0.106 176.281 176.117 0.095 0.000 1.002 243 I CA -0.667 60.690 61.300 0.095 0.000 1.135 243 I CB 1.678 39.739 38.000 0.102 0.000 1.288 243 I HN 0.455 nan 8.210 nan 0.000 0.448 244 T N 5.184 119.795 114.554 0.095 0.000 2.758 244 T HA 0.517 4.867 4.350 0.000 0.000 0.285 244 T C -0.428 174.344 174.700 0.119 0.000 0.981 244 T CA -0.363 61.799 62.100 0.103 0.000 0.965 244 T CB 0.800 69.717 68.868 0.082 0.000 0.927 244 T HN 0.570 nan 8.240 nan 0.000 0.448 245 C N 2.257 121.635 119.300 0.130 0.000 2.971 245 C HA 0.672 5.132 4.460 0.000 0.000 0.310 245 C C 0.118 175.189 174.990 0.135 0.000 1.285 245 C CA -1.292 57.799 59.018 0.122 0.000 1.593 245 C CB 1.696 29.486 27.740 0.083 0.000 2.076 245 C HN 0.853 nan 8.230 nan 0.000 0.472 246 R N 1.156 121.715 120.500 0.098 0.000 2.265 246 R HA 0.626 4.966 4.340 0.000 0.000 0.319 246 R C -1.030 175.268 176.300 -0.003 0.000 1.006 246 R CA -0.343 55.770 56.100 0.022 0.000 0.880 246 R CB 0.470 30.779 30.300 0.015 0.000 1.077 246 R HN 0.712 nan 8.270 nan 0.000 0.454 247 L N 3.924 125.125 121.223 -0.036 0.000 2.436 247 L HA 0.259 4.599 4.340 0.000 0.000 0.265 247 L C 0.730 177.580 176.870 -0.033 0.000 1.168 247 L CA -0.236 54.588 54.840 -0.026 0.000 0.815 247 L CB 0.702 42.750 42.059 -0.019 0.000 1.109 247 L HN 0.480 nan 8.230 nan 0.000 0.462 248 K N 1.269 121.656 120.400 -0.022 0.000 2.380 248 K HA 0.241 4.561 4.320 0.000 0.000 0.267 248 K C 0.033 176.621 176.600 -0.020 0.000 0.990 248 K CA -0.454 55.822 56.287 -0.019 0.000 0.946 248 K CB 0.479 32.971 32.500 -0.014 0.000 0.937 248 K HN 0.692 nan 8.250 nan 0.000 0.491 249 A N 1.293 124.103 122.820 -0.018 0.000 2.580 249 A HA 0.239 4.559 4.320 0.000 0.000 0.244 249 A C 1.304 178.884 177.584 -0.006 0.000 1.045 249 A CA 1.006 53.035 52.037 -0.014 0.000 0.761 249 A CB -0.933 18.061 19.000 -0.009 0.000 0.962 249 A HN 0.947 nan 8.150 nan 0.000 0.512 250 G N 1.274 110.073 108.800 -0.001 0.000 2.225 250 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 250 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 250 G C 0.358 175.266 174.900 0.013 0.000 0.988 250 G CA 0.114 45.219 45.100 0.007 0.000 0.625 250 G HN 1.517 nan 8.290 nan 0.000 0.527 251 V N 2.732 122.651 119.914 0.008 0.000 2.585 251 V HA 0.489 4.610 4.120 0.000 0.000 0.296 251 V C 1.194 177.310 176.094 0.036 0.000 1.035 251 V CA 0.846 63.153 62.300 0.012 0.000 1.084 251 V CB 0.936 32.756 31.823 -0.004 0.000 0.953 251 V HN 0.832 nan 8.190 nan 0.000 0.483 252 T N 0.733 115.318 114.554 0.053 0.000 2.949 252 T HA 0.303 4.653 4.350 0.000 0.000 0.287 252 T C 1.072 175.863 174.700 0.152 0.000 1.034 252 T CA -0.424 61.737 62.100 0.101 0.000 1.018 252 T CB 1.307 70.234 68.868 0.098 0.000 1.135 252 T HN 0.682 nan 8.240 nan 0.000 0.532 253 H N 1.003 120.157 119.070 0.140 0.000 2.319 253 H HA -0.158 4.398 4.556 0.000 0.000 0.297 253 H C 2.176 177.651 175.328 0.245 0.000 1.097 253 H CA 2.453 58.653 56.048 0.254 0.000 1.285 253 H CB -0.615 29.259 29.762 0.188 0.000 1.368 253 H HN 0.801 nan 8.280 nan 0.000 0.495 254 A N 0.800 123.782 122.820 0.270 0.000 1.908 254 A HA -0.237 4.083 4.320 0.000 0.000 0.218 254 A C 2.489 180.118 177.584 0.075 0.000 1.181 254 A CA 1.963 54.108 52.037 0.179 0.000 0.627 254 A CB -0.679 18.409 19.000 0.146 0.000 0.818 254 A HN 0.601 nan 8.150 nan 0.000 0.445 255 Q N -0.730 119.097 119.800 0.044 0.000 2.119 255 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 255 Q C 2.117 178.077 176.000 -0.067 0.000 0.972 255 Q CA 1.496 57.297 55.803 -0.004 0.000 0.847 255 Q CB -0.249 28.488 28.738 -0.002 0.000 0.903 255 Q HN 0.515 nan 8.270 nan 0.000 0.433 256 V N 0.727 120.565 119.914 -0.127 0.000 2.307 256 V HA -0.282 3.838 4.120 0.000 0.000 0.245 256 V C 2.250 178.137 176.094 -0.346 0.000 1.045 256 V CA 1.788 63.887 62.300 -0.334 0.000 1.024 256 V CB -1.089 30.378 31.823 -0.593 0.000 0.651 256 V HN 0.414 nan 8.190 nan 0.000 0.449 257 A N 0.180 122.909 122.820 -0.152 0.000 1.892 257 A HA -0.300 4.020 4.320 0.000 0.000 0.218 257 A C 1.985 179.583 177.584 0.023 0.000 1.188 257 A CA 2.298 54.371 52.037 0.060 0.000 0.631 257 A CB -0.746 18.361 19.000 0.178 0.000 0.822 257 A HN 0.553 nan 8.150 nan 0.000 0.447 258 D N -0.451 119.952 120.400 0.005 0.000 2.097 258 D HA -0.103 4.537 4.640 0.000 0.000 0.195 258 D C 2.061 178.347 176.300 -0.023 0.000 0.989 258 D CA 1.397 55.399 54.000 0.003 0.000 0.827 258 D CB -0.592 40.211 40.800 0.005 0.000 0.966 258 D HN 0.196 nan 8.370 nan 0.000 0.456 259 V N 0.913 120.793 119.914 -0.056 0.000 2.295 259 V HA -0.216 3.904 4.120 0.000 0.000 0.246 259 V C 2.604 178.647 176.094 -0.085 0.000 1.049 259 V CA 1.219 63.476 62.300 -0.071 0.000 1.024 259 V CB -0.400 31.367 31.823 -0.093 0.000 0.648 259 V HN 0.198 nan 8.190 nan 0.000 0.447 260 L N -0.650 120.525 121.223 -0.079 0.000 2.056 260 L HA -0.201 4.139 4.340 0.000 0.000 0.207 260 L C 2.609 179.489 176.870 0.017 0.000 1.078 260 L CA 1.576 56.404 54.840 -0.020 0.000 0.749 260 L CB -0.552 41.540 42.059 0.055 0.000 0.901 260 L HN 0.349 nan 8.230 nan 0.000 0.433 261 Q N 0.502 120.322 119.800 0.034 0.000 2.084 261 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 261 Q C 2.202 178.202 176.000 0.001 0.000 0.978 261 Q CA 1.632 57.463 55.803 0.047 0.000 0.844 261 Q CB -0.124 28.645 28.738 0.053 0.000 0.898 261 Q HN 0.088 nan 8.270 nan 0.000 0.426 262 K N -0.323 120.059 120.400 -0.030 0.000 2.057 262 K HA -0.035 4.285 4.320 0.000 0.000 0.206 262 K C 1.804 178.342 176.600 -0.103 0.000 1.050 262 K CA 1.293 57.553 56.287 -0.045 0.000 0.935 262 K CB -0.364 32.118 32.500 -0.030 0.000 0.715 262 K HN 0.261 nan 8.250 nan 0.000 0.439 263 A N -0.243 122.457 122.820 -0.199 0.000 1.898 263 A HA -0.136 4.184 4.320 0.000 0.000 0.216 263 A C 1.129 178.411 177.584 -0.503 0.000 1.181 263 A CA 1.382 53.148 52.037 -0.451 0.000 0.620 263 A CB -0.333 18.246 19.000 -0.702 0.000 0.819 263 A HN 0.393 nan 8.150 nan 0.000 0.442 264 Y N -1.485 118.804 120.300 -0.019 0.000 2.563 264 Y HA 0.304 4.854 4.550 0.000 0.000 0.250 264 Y C 2.212 178.099 175.900 -0.022 0.000 1.126 264 Y CA -0.742 57.335 58.100 -0.038 0.000 1.231 264 Y CB -0.736 37.732 38.460 0.014 0.000 1.288 264 Y HN 0.219 nan 8.280 nan 0.000 0.537 265 G N 0.201 109.059 108.800 0.097 0.000 2.442 265 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 265 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 265 G C 1.012 175.937 174.900 0.041 0.000 1.141 265 G CA 1.436 46.573 45.100 0.063 0.000 0.763 265 G HN 0.211 nan 8.290 nan 0.000 0.554 266 D N -0.261 120.155 120.400 0.026 0.000 2.402 266 D HA 0.136 4.776 4.640 0.000 0.000 0.216 266 D C 0.291 176.599 176.300 0.013 0.000 1.128 266 D CA 0.090 54.097 54.000 0.011 0.000 0.833 266 D CB 0.471 41.266 40.800 -0.007 0.000 0.971 266 D HN 0.049 nan 8.370 nan 0.000 0.503 267 K N 1.974 122.397 120.400 0.039 0.000 2.264 267 K HA 0.197 4.517 4.320 0.000 0.000 0.277 267 K C -1.596 175.030 176.600 0.043 0.000 1.067 267 K CA -1.764 54.541 56.287 0.031 0.000 0.900 267 K CB 1.958 34.497 32.500 0.065 0.000 1.124 267 K HN -0.053 nan 8.250 nan 0.000 0.469 268 P HA -0.060 nan 4.420 nan 0.000 0.223 268 P C 0.797 178.211 177.300 0.190 0.000 1.151 268 P CA 0.803 63.957 63.100 0.090 0.000 0.787 268 P CB 0.431 32.174 31.700 0.071 0.000 0.788 269 L N -0.856 120.453 121.223 0.144 0.000 2.592 269 L HA 0.144 4.484 4.340 0.000 0.000 0.227 269 L C 0.515 177.515 176.870 0.216 0.000 1.127 269 L CA -0.055 54.924 54.840 0.231 0.000 0.884 269 L CB 0.214 42.299 42.059 0.042 0.000 1.065 269 L HN -0.236 nan 8.230 nan 0.000 0.457 270 V N 0.653 120.615 119.914 0.079 0.000 2.435 270 V HA 0.341 4.461 4.120 0.000 0.000 0.290 270 V C 0.055 176.142 176.094 -0.012 0.000 1.030 270 V CA -0.598 61.688 62.300 -0.023 0.000 0.881 270 V CB 1.876 33.552 31.823 -0.247 0.000 0.983 270 V HN 0.235 nan 8.190 nan 0.000 0.445 271 R N 4.341 124.829 120.500 -0.021 0.000 2.310 271 R HA 0.520 4.860 4.340 0.000 0.000 0.324 271 R C -1.467 174.896 176.300 0.105 0.000 0.955 271 R CA -0.895 55.179 56.100 -0.043 0.000 0.830 271 R CB 1.480 31.678 30.300 -0.170 0.000 1.154 271 R HN 0.366 nan 8.270 nan 0.000 0.458 272 L N 3.977 125.263 121.223 0.104 0.000 2.276 272 L HA 0.281 4.621 4.340 0.000 0.000 0.286 272 L C -0.491 176.498 176.870 0.199 0.000 1.061 272 L CA -0.568 54.390 54.840 0.196 0.000 0.807 272 L CB 0.306 42.469 42.059 0.174 0.000 1.177 272 L HN 0.495 nan 8.230 nan 0.000 0.429 273 Y N 3.205 123.543 120.300 0.063 0.000 2.383 273 Y HA 0.093 4.643 4.550 0.000 0.000 0.344 273 Y C 1.154 177.087 175.900 0.054 0.000 0.986 273 Y CA -0.553 57.570 58.100 0.037 0.000 1.175 273 Y CB 0.972 39.447 38.460 0.025 0.000 1.152 273 Y HN 0.630 nan 8.280 nan 0.000 0.511 274 D N 1.928 122.394 120.400 0.109 0.000 2.144 274 D HA -0.113 4.527 4.640 0.000 0.000 0.200 274 D C 0.407 176.740 176.300 0.056 0.000 0.978 274 D CA 1.547 55.604 54.000 0.094 0.000 0.833 274 D CB 0.304 41.136 40.800 0.053 0.000 0.961 274 D HN 0.376 nan 8.370 nan 0.000 0.470 275 K N -0.781 119.649 120.400 0.049 0.000 2.464 275 K HA 0.471 4.791 4.320 0.000 0.000 0.253 275 K C -0.157 176.485 176.600 0.070 0.000 0.933 275 K CA -0.174 56.119 56.287 0.010 0.000 0.801 275 K CB 2.045 34.534 32.500 -0.017 0.000 1.271 275 K HN 0.129 nan 8.250 nan 0.000 0.430 276 G N 0.453 109.265 108.800 0.019 0.000 2.828 276 G HA2 -0.145 3.815 3.960 0.000 0.000 0.463 276 G HA3 -0.145 3.815 3.960 0.000 0.000 0.463 276 G C -0.968 173.958 174.900 0.043 0.000 1.394 276 G CA -0.438 44.689 45.100 0.045 0.000 0.862 276 G HN 1.141 nan 8.290 nan 0.000 0.540 277 V N -2.601 117.292 119.914 -0.035 0.000 2.823 277 V HA 0.913 5.033 4.120 0.000 0.000 0.312 277 V C -1.965 173.914 176.094 -0.359 0.000 1.072 277 V CA -1.526 60.662 62.300 -0.187 0.000 0.937 277 V CB 1.979 33.746 31.823 -0.093 0.000 1.013 277 V HN 1.032 nan 8.190 nan 0.000 0.430 278 P HA 0.469 nan 4.420 nan 0.000 0.274 278 P C -0.447 176.722 177.300 -0.218 0.000 1.231 278 P CA 0.034 62.787 63.100 -0.578 0.000 0.790 278 P CB 1.275 32.591 31.700 -0.641 0.000 0.951 279 A N 2.171 124.922 122.820 -0.116 0.000 2.301 279 A HA 0.253 4.573 4.320 0.000 0.000 0.312 279 A C 1.082 178.621 177.584 -0.074 0.000 1.182 279 A CA -0.584 51.407 52.037 -0.077 0.000 0.826 279 A CB 0.308 19.283 19.000 -0.042 0.000 1.134 279 A HN 0.557 nan 8.150 nan 0.000 0.501 280 L N 2.552 123.712 121.223 -0.104 0.000 2.079 280 L HA -0.176 4.164 4.340 0.000 0.000 0.210 280 L C 2.481 179.299 176.870 -0.088 0.000 1.081 280 L CA 2.677 57.450 54.840 -0.111 0.000 0.752 280 L CB -0.653 41.281 42.059 -0.208 0.000 0.896 280 L HN 0.890 nan 8.230 nan 0.000 0.433 281 K N -1.614 118.728 120.400 -0.098 0.000 2.360 281 K HA -0.137 4.183 4.320 0.000 0.000 0.201 281 K C 1.224 177.822 176.600 -0.003 0.000 1.046 281 K CA 1.495 57.747 56.287 -0.058 0.000 0.945 281 K CB -0.516 31.951 32.500 -0.056 0.000 0.750 281 K HN 0.355 nan 8.250 nan 0.000 0.464 282 N N 0.725 119.435 118.700 0.017 0.000 2.467 282 N HA -0.051 4.689 4.740 0.000 0.000 0.184 282 N C 1.155 176.722 175.510 0.097 0.000 1.106 282 N CA 0.497 53.582 53.050 0.058 0.000 0.892 282 N CB 0.882 39.418 38.487 0.081 0.000 0.969 282 N HN 0.119 nan 8.380 nan 0.000 0.454 283 V N 0.138 120.105 119.914 0.088 0.000 3.645 283 V HA 0.160 4.280 4.120 0.000 0.000 0.275 283 V C 0.392 176.543 176.094 0.095 0.000 1.356 283 V CA 0.067 62.449 62.300 0.137 0.000 1.051 283 V CB 0.485 32.392 31.823 0.140 0.000 0.828 283 V HN -0.187 nan 8.190 nan 0.000 0.441 284 V N 2.201 122.148 119.914 0.054 0.000 2.599 284 V HA 0.402 4.522 4.120 0.000 0.000 0.300 284 V C 1.649 177.765 176.094 0.036 0.000 1.034 284 V CA 1.515 63.838 62.300 0.038 0.000 1.115 284 V CB 0.079 31.915 31.823 0.021 0.000 0.934 284 V HN 0.742 nan 8.190 nan 0.000 0.485 285 G N 4.019 112.832 108.800 0.021 0.000 2.179 285 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 285 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 285 G C -0.143 174.763 174.900 0.009 0.000 0.977 285 G CA 0.323 45.427 45.100 0.006 0.000 0.641 285 G HN 0.556 nan 8.290 nan 0.000 0.533 286 L N 0.211 121.444 121.223 0.017 0.000 2.319 286 L HA 0.548 4.888 4.340 0.000 0.000 0.267 286 L C -1.560 175.213 176.870 -0.161 0.000 1.011 286 L CA -2.302 52.507 54.840 -0.051 0.000 0.818 286 L CB 2.404 44.536 42.059 0.122 0.000 1.316 286 L HN -0.140 nan 8.230 nan 0.000 0.432 287 P HA 0.109 nan 4.420 nan 0.000 0.257 287 P C -0.296 176.772 177.300 -0.388 0.000 1.325 287 P CA 0.147 63.018 63.100 -0.381 0.000 0.850 287 P CB 0.004 31.434 31.700 -0.448 0.000 1.324 288 F N 0.284 120.238 119.950 0.006 0.000 2.370 288 F HA 0.326 4.853 4.527 0.000 0.000 0.319 288 F C 1.231 177.025 175.800 -0.010 0.000 1.129 288 F CA -1.027 56.969 58.000 -0.007 0.000 1.109 288 F CB 0.135 39.141 39.000 0.009 0.000 1.262 288 F HN -0.111 nan 8.300 nan 0.000 0.534 289 C N 2.102 121.516 119.300 0.189 0.000 2.298 289 C HA 0.519 4.979 4.460 0.000 0.000 0.323 289 C C -0.955 174.085 174.990 0.083 0.000 1.284 289 C CA -0.645 58.427 59.018 0.089 0.000 1.577 289 C CB -0.637 27.103 27.740 0.000 0.000 2.249 289 C HN 0.651 nan 8.230 nan 0.000 0.497 290 D N 5.033 125.482 120.400 0.083 0.000 2.233 290 D HA 0.584 5.224 4.640 0.000 0.000 0.240 290 D C -0.412 175.902 176.300 0.023 0.000 1.074 290 D CA 0.259 54.309 54.000 0.084 0.000 0.838 290 D CB 1.203 42.053 40.800 0.084 0.000 1.124 290 D HN 0.531 nan 8.370 nan 0.000 0.475 291 I N 1.470 122.087 120.570 0.078 0.000 2.478 291 I HA 0.561 4.731 4.170 0.000 0.000 0.287 291 I C 0.556 176.762 176.117 0.148 0.000 1.042 291 I CA -0.694 60.657 61.300 0.084 0.000 1.067 291 I CB 2.236 40.308 38.000 0.119 0.000 1.233 291 I HN 0.282 nan 8.210 nan 0.000 0.431 292 G N 4.862 113.707 108.800 0.075 0.000 2.714 292 G HA2 0.883 4.843 3.960 0.000 0.000 0.292 292 G HA3 0.883 4.843 3.960 0.000 0.000 0.292 292 G C -1.403 173.654 174.900 0.262 0.000 1.308 292 G CA -0.583 44.608 45.100 0.152 0.000 0.964 292 G HN 0.597 nan 8.290 nan 0.000 0.484 293 F N -2.144 117.851 119.950 0.075 0.000 2.773 293 F HA 0.865 5.392 4.527 0.000 0.000 0.314 293 F C -0.728 175.145 175.800 0.120 0.000 1.160 293 F CA -1.219 56.825 58.000 0.074 0.000 0.920 293 F CB 1.339 40.370 39.000 0.053 0.000 1.323 293 F HN 1.045 nan 8.300 nan 0.000 0.457 294 A N 1.244 124.162 122.820 0.164 0.000 2.549 294 A HA 0.818 5.138 4.320 0.000 0.000 0.297 294 A C -2.213 175.545 177.584 0.290 0.000 1.061 294 A CA -0.839 51.260 52.037 0.103 0.000 0.690 294 A CB 1.790 20.821 19.000 0.051 0.000 1.287 294 A HN 1.123 nan 8.150 nan 0.000 0.402 295 V N 1.285 121.369 119.914 0.283 0.000 2.656 295 V HA 0.677 4.797 4.120 0.000 0.000 0.307 295 V C -0.464 175.736 176.094 0.177 0.000 1.051 295 V CA -0.390 62.075 62.300 0.275 0.000 0.893 295 V CB 1.833 33.870 31.823 0.357 0.000 0.999 295 V HN 0.940 nan 8.190 nan 0.000 0.426 296 Q N 2.576 122.476 119.800 0.167 0.000 2.269 296 Q HA 0.534 4.874 4.340 0.000 0.000 0.263 296 Q C 0.539 176.626 176.000 0.145 0.000 0.983 296 Q CA 0.418 56.301 55.803 0.134 0.000 0.777 296 Q CB 1.787 30.595 28.738 0.116 0.000 1.273 296 Q HN 1.174 nan 8.270 nan 0.000 0.440 297 G N 3.752 112.612 108.800 0.100 0.000 2.651 297 G HA2 -0.431 3.529 3.960 0.000 0.000 0.315 297 G HA3 -0.431 3.529 3.960 0.000 0.000 0.315 297 G C 0.420 175.334 174.900 0.024 0.000 1.258 297 G CA 0.792 45.931 45.100 0.065 0.000 1.002 297 G HN 0.858 nan 8.290 nan 0.000 0.551 298 E N 0.964 121.116 120.200 -0.079 0.000 2.476 298 E HA 0.196 4.546 4.350 0.000 0.000 0.191 298 E C 0.283 176.699 176.600 -0.307 0.000 1.064 298 E CA 0.242 56.527 56.400 -0.191 0.000 0.866 298 E CB -0.110 29.444 29.700 -0.243 0.000 0.952 298 E HN 0.729 nan 8.360 nan 0.000 0.492 299 H N 0.649 119.756 119.070 0.062 0.000 2.457 299 H HA 0.478 5.034 4.556 0.000 0.000 0.335 299 H C -1.068 174.314 175.328 0.092 0.000 1.115 299 H CA -0.861 55.227 56.048 0.068 0.000 1.219 299 H CB 1.799 31.596 29.762 0.059 0.000 1.471 299 H HN 0.082 nan 8.280 nan 0.000 0.491 300 L N 3.909 125.255 121.223 0.206 0.000 2.362 300 L HA 0.550 4.890 4.340 0.000 0.000 0.275 300 L C -1.545 175.429 176.870 0.175 0.000 0.998 300 L CA -0.386 54.566 54.840 0.186 0.000 0.820 300 L CB 1.084 43.216 42.059 0.122 0.000 1.270 300 L HN 0.634 nan 8.230 nan 0.000 0.415 301 I N 5.586 126.270 120.570 0.190 0.000 2.389 301 I HA 0.456 4.626 4.170 0.000 0.000 0.288 301 I C -0.837 175.397 176.117 0.195 0.000 0.999 301 I CA -0.830 60.563 61.300 0.155 0.000 1.129 301 I CB 1.920 39.988 38.000 0.114 0.000 1.288 301 I HN 0.283 nan 8.210 nan 0.000 0.444 302 V N 7.135 127.144 119.914 0.158 0.000 2.435 302 V HA 0.429 4.549 4.120 0.000 0.000 0.290 302 V C -0.070 176.095 176.094 0.117 0.000 1.030 302 V CA -0.692 61.709 62.300 0.169 0.000 0.881 302 V CB 2.008 33.906 31.823 0.125 0.000 0.983 302 V HN 0.384 nan 8.190 nan 0.000 0.445 303 V N 3.918 123.891 119.914 0.098 0.000 2.409 303 V HA 0.828 4.948 4.120 0.000 0.000 0.291 303 V C 0.204 176.311 176.094 0.022 0.000 1.020 303 V CA -0.408 61.917 62.300 0.041 0.000 0.848 303 V CB 1.508 33.326 31.823 -0.008 0.000 0.990 303 V HN 1.011 nan 8.190 nan 0.000 0.430 304 A N 3.694 126.537 122.820 0.037 0.000 2.355 304 A HA 0.953 5.273 4.320 0.000 0.000 0.317 304 A C -0.026 177.579 177.584 0.034 0.000 1.094 304 A CA -0.451 51.606 52.037 0.034 0.000 0.764 304 A CB 1.744 20.783 19.000 0.064 0.000 1.230 304 A HN 0.891 nan 8.150 nan 0.000 0.448 305 T N -0.379 114.186 114.554 0.018 0.000 2.916 305 T HA 0.848 5.198 4.350 0.000 0.000 0.292 305 T C -0.709 174.024 174.700 0.054 0.000 1.055 305 T CA -0.517 61.603 62.100 0.033 0.000 1.009 305 T CB 1.764 70.632 68.868 0.002 0.000 1.118 305 T HN 1.005 nan 8.240 nan 0.000 0.497 306 E N 0.259 120.496 120.200 0.062 0.000 2.437 306 E HA 0.361 4.711 4.350 0.000 0.000 0.280 306 E C -1.855 174.780 176.600 0.059 0.000 1.044 306 E CA -0.974 55.464 56.400 0.064 0.000 0.826 306 E CB 1.271 31.001 29.700 0.050 0.000 1.358 306 E HN 0.502 nan 8.360 nan 0.000 0.459 307 D N 1.189 121.621 120.400 0.052 0.000 2.317 307 D HA 0.016 4.656 4.640 0.000 0.000 0.252 307 D C 0.870 177.190 176.300 0.033 0.000 1.174 307 D CA -0.198 53.829 54.000 0.045 0.000 0.866 307 D CB 0.795 41.616 40.800 0.034 0.000 1.127 307 D HN 0.606 nan 8.370 nan 0.000 0.467 308 N N 4.608 123.327 118.700 0.032 0.000 2.205 308 N HA -0.195 4.545 4.740 0.000 0.000 0.186 308 N C 1.570 177.093 175.510 0.021 0.000 1.015 308 N CA 0.901 53.955 53.050 0.007 0.000 0.862 308 N CB -0.189 38.286 38.487 -0.020 0.000 0.986 308 N HN 0.498 nan 8.380 nan 0.000 0.429 309 L N -0.323 120.915 121.223 0.024 0.000 2.509 309 L HA 0.185 4.525 4.340 0.000 0.000 0.222 309 L C 1.868 178.759 176.870 0.035 0.000 1.123 309 L CA 0.122 54.980 54.840 0.029 0.000 0.856 309 L CB -0.048 42.017 42.059 0.011 0.000 0.985 309 L HN 0.092 nan 8.230 nan 0.000 0.456 310 L N -1.098 120.149 121.223 0.039 0.000 3.058 310 L HA 0.135 4.475 4.340 0.000 0.000 0.179 310 L C 2.153 179.045 176.870 0.036 0.000 1.400 310 L CA -0.107 54.776 54.840 0.072 0.000 1.241 310 L CB -0.632 41.469 42.059 0.070 0.000 1.515 310 L HN -0.157 nan 8.230 nan 0.000 0.724 311 K N 1.279 121.680 120.400 0.003 0.000 2.152 311 K HA -0.098 4.222 4.320 0.000 0.000 0.206 311 K C 1.661 178.261 176.600 -0.000 0.000 1.048 311 K CA 1.519 57.798 56.287 -0.013 0.000 0.933 311 K CB -0.887 31.607 32.500 -0.010 0.000 0.721 311 K HN 0.435 nan 8.250 nan 0.000 0.447 312 G N -1.661 107.146 108.800 0.011 0.000 2.679 312 G HA2 0.175 4.135 3.960 0.000 0.000 0.212 312 G HA3 0.175 4.135 3.960 0.000 0.000 0.212 312 G C 0.761 175.677 174.900 0.027 0.000 1.137 312 G CA 0.868 45.974 45.100 0.010 0.000 0.787 312 G HN 0.503 nan 8.290 nan 0.000 0.534 313 A N -0.646 122.196 122.820 0.036 0.000 1.508 313 A HA 0.690 5.010 4.320 0.000 0.000 0.143 313 A C 2.045 179.659 177.584 0.050 0.000 1.532 313 A CA 1.104 53.175 52.037 0.057 0.000 2.572 313 A CB -1.029 18.014 19.000 0.073 0.000 2.693 313 A HN 0.719 nan 8.150 nan 0.000 1.315 314 A N 0.097 122.949 122.820 0.053 0.000 1.902 314 A HA 0.267 4.587 4.320 0.000 0.000 0.217 314 A C 2.356 179.978 177.584 0.063 0.000 1.181 314 A CA 2.755 54.820 52.037 0.046 0.000 0.623 314 A CB -1.096 17.936 19.000 0.054 0.000 0.818 314 A HN 1.597 nan 8.150 nan 0.000 0.443 315 A N -0.989 121.891 122.820 0.101 0.000 1.929 315 A HA -0.156 4.164 4.320 0.000 0.000 0.216 315 A C 2.165 179.665 177.584 -0.140 0.000 1.176 315 A CA 1.717 53.673 52.037 -0.134 0.000 0.628 315 A CB -0.518 18.414 19.000 -0.113 0.000 0.816 315 A HN 0.640 nan 8.150 nan 0.000 0.444 316 Q N -0.454 119.314 119.800 -0.054 0.000 2.084 316 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 316 Q C 2.170 178.175 176.000 0.008 0.000 0.978 316 Q CA 1.613 57.397 55.803 -0.033 0.000 0.844 316 Q CB -0.372 28.354 28.738 -0.020 0.000 0.898 316 Q HN 0.607 nan 8.270 nan 0.000 0.426 317 A N -0.250 122.594 122.820 0.040 0.000 1.883 317 A HA -0.176 4.144 4.320 0.000 0.000 0.217 317 A C 2.197 179.815 177.584 0.057 0.000 1.186 317 A CA 1.772 53.892 52.037 0.138 0.000 0.624 317 A CB -0.838 18.267 19.000 0.174 0.000 0.822 317 A HN 0.318 nan 8.150 nan 0.000 0.444 318 V N -0.098 119.760 119.914 -0.094 0.000 2.453 318 V HA -0.277 3.843 4.120 0.000 0.000 0.247 318 V C 2.683 178.748 176.094 -0.048 0.000 1.048 318 V CA 2.136 64.368 62.300 -0.114 0.000 1.049 318 V CB -0.790 30.883 31.823 -0.250 0.000 0.672 318 V HN 0.771 nan 8.190 nan 0.000 0.457 319 Q N -0.594 119.160 119.800 -0.075 0.000 2.077 319 Q HA -0.284 4.056 4.340 0.000 0.000 0.206 319 Q C 2.380 178.404 176.000 0.039 0.000 0.989 319 Q CA 2.695 58.482 55.803 -0.026 0.000 0.853 319 Q CB -0.348 28.358 28.738 -0.053 0.000 0.907 319 Q HN 0.682 nan 8.270 nan 0.000 0.418 320 C N 0.137 119.479 119.300 0.069 0.000 2.413 320 C HA -0.139 4.321 4.460 0.000 0.000 0.277 320 C C 2.853 177.981 174.990 0.229 0.000 1.265 320 C CA 0.847 59.967 59.018 0.171 0.000 1.752 320 C CB -1.412 26.509 27.740 0.301 0.000 1.998 320 C HN 0.712 nan 8.230 nan 0.000 0.489 321 A N 1.187 124.014 122.820 0.013 0.000 1.898 321 A HA -0.150 4.170 4.320 0.000 0.000 0.216 321 A C 1.926 179.659 177.584 0.248 0.000 1.181 321 A CA 1.765 53.783 52.037 -0.031 0.000 0.620 321 A CB -0.557 18.210 19.000 -0.389 0.000 0.819 321 A HN 0.642 nan 8.150 nan 0.000 0.442 322 N N 0.370 119.205 118.700 0.225 0.000 2.069 322 N HA -0.135 4.605 4.740 0.000 0.000 0.191 322 N C 1.649 177.223 175.510 0.107 0.000 1.031 322 N CA 1.699 54.923 53.050 0.290 0.000 0.852 322 N CB -0.509 38.151 38.487 0.288 0.000 1.018 322 N HN 0.574 nan 8.380 nan 0.000 0.423 323 I N 0.709 121.322 120.570 0.072 0.000 2.179 323 I HA -0.245 3.925 4.170 0.000 0.000 0.242 323 I C 2.511 178.587 176.117 -0.068 0.000 1.088 323 I CA 0.942 62.247 61.300 0.009 0.000 1.357 323 I CB -0.134 37.878 38.000 0.020 0.000 1.051 323 I HN 0.034 nan 8.210 nan 0.000 0.409 324 R N 1.213 121.673 120.500 -0.067 0.000 2.096 324 R HA -0.144 4.196 4.340 0.000 0.000 0.235 324 R C 1.477 177.438 176.300 -0.564 0.000 1.127 324 R CA 1.864 57.787 56.100 -0.294 0.000 0.968 324 R CB -0.559 29.591 30.300 -0.250 0.000 0.861 324 R HN 0.284 nan 8.270 nan 0.000 0.440 325 F N -1.044 118.729 119.950 -0.296 0.000 2.653 325 F HA 0.361 4.888 4.527 0.000 0.000 0.304 325 F C 1.362 176.682 175.800 -0.799 0.000 1.092 325 F CA 0.367 58.009 58.000 -0.597 0.000 1.279 325 F CB 0.823 39.333 39.000 -0.816 0.000 1.044 325 F HN 0.267 nan 8.300 nan 0.000 0.564 326 G N 0.027 108.604 108.800 -0.372 0.000 2.136 326 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 326 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 326 G C 0.050 174.890 174.900 -0.100 0.000 0.989 326 G CA -0.380 44.588 45.100 -0.220 0.000 0.682 326 G HN 0.115 nan 8.290 nan 0.000 0.522 327 F N 0.906 120.925 119.950 0.114 0.000 2.370 327 F HA 0.752 5.279 4.527 0.000 0.000 0.324 327 F C 1.076 176.932 175.800 0.093 0.000 1.116 327 F CA -1.370 56.708 58.000 0.130 0.000 1.123 327 F CB 0.537 39.694 39.000 0.262 0.000 1.238 327 F HN 0.355 nan 8.300 nan 0.000 0.536 328 A N 1.301 124.289 122.820 0.281 0.000 2.567 328 A HA -0.013 4.307 4.320 0.000 0.000 0.240 328 A C 1.629 179.288 177.584 0.126 0.000 1.053 328 A CA 0.092 52.215 52.037 0.142 0.000 0.755 328 A CB -0.429 18.623 19.000 0.087 0.000 0.978 328 A HN 0.980 nan 8.150 nan 0.000 0.507 329 E N 1.499 121.744 120.200 0.075 0.000 2.097 329 E HA -0.227 4.123 4.350 0.000 0.000 0.196 329 E C 1.500 178.107 176.600 0.013 0.000 1.000 329 E CA 1.910 58.340 56.400 0.048 0.000 0.804 329 E CB -0.030 29.683 29.700 0.021 0.000 0.740 329 E HN 0.872 nan 8.360 nan 0.000 0.454 330 T N -1.852 112.695 114.554 -0.011 0.000 3.163 330 T HA 0.089 4.439 4.350 0.000 0.000 0.252 330 T C 0.492 175.123 174.700 -0.114 0.000 1.056 330 T CA -0.421 61.635 62.100 -0.074 0.000 0.947 330 T CB 0.197 69.030 68.868 -0.059 0.000 1.016 330 T HN 0.078 nan 8.240 nan 0.000 0.554 331 Q N 2.214 121.963 119.800 -0.085 0.000 2.269 331 Q HA 0.184 4.524 4.340 0.000 0.000 0.300 331 Q C 1.011 176.794 176.000 -0.361 0.000 1.070 331 Q CA 1.075 56.748 55.803 -0.217 0.000 0.957 331 Q CB 0.006 28.609 28.738 -0.225 0.000 1.131 331 Q HN 0.729 nan 8.270 nan 0.000 0.377 332 S N 1.783 117.267 115.700 -0.360 0.000 2.596 332 S HA -0.226 4.244 4.470 0.000 0.000 0.260 332 S C 0.445 174.930 174.600 -0.192 0.000 1.282 332 S CA 1.339 59.382 58.200 -0.262 0.000 1.357 332 S CB -1.844 61.215 63.200 -0.234 0.000 1.674 332 S HN 0.679 nan 8.310 nan 0.000 0.641 333 L N 0.128 121.179 121.223 -0.288 0.000 2.477 333 L HA 0.585 4.925 4.340 0.000 0.000 0.220 333 L C 1.336 178.104 176.870 -0.169 0.000 1.106 333 L CA 0.627 55.242 54.840 -0.375 0.000 0.851 333 L CB 0.059 41.839 42.059 -0.466 0.000 0.994 333 L HN 0.469 nan 8.230 nan 0.000 0.462 334 I N 0.000 120.496 120.570 -0.123 0.000 2.984 334 I HA 0.000 4.170 4.170 0.000 0.000 0.288 334 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 334 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494