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 2d0b_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNYVIQADQQ LLDALRAHYE GALSDRLPAG ALFAVKRPDV VITAYRSGKV DATA SEQUENCE LFQGKAAEQE AAKWISGASA SNETADHQPS ALAAHQLGSL SAIGSDEVGT DATA SEQUENCE GDYFGPIVVA AAYVDRPHIA KIAALGVKDS KQLNDEAIKR IAPAIMETVP DATA SEQUENCE HAVTVLDNPQ YNRWQRSGMP QTKMKALLHN RTLVKLVDAI APAEPEAIII DATA SEQUENCE DEFLKRDSYF RYLSDEDRII RERVHCLPKA ESVHVSVAAA SIIARYVFLE DATA SEQUENCE EMEQLSRAVG LLLPKGAGAI VDEAAARIIR ARGEEMLETC AKLHFANTKK DATA SEQUENCE ALAIAKRR 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 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 2 S CB 0.000 63.125 63.200 -0.125 0.000 0.593 3 N N 2.411 121.106 118.700 -0.008 0.000 2.424 3 N HA 0.441 5.181 4.740 -0.001 0.000 0.257 3 N C -1.125 174.388 175.510 0.005 0.000 1.250 3 N CA 0.162 53.281 53.050 0.114 0.000 0.946 3 N CB 0.187 38.731 38.487 0.095 0.000 1.175 3 N HN 0.600 nan 8.380 nan 0.000 0.477 4 Y N -0.757 119.620 120.300 0.130 0.000 2.485 4 Y HA 0.506 5.055 4.550 -0.002 0.000 0.345 4 Y C 0.098 176.139 175.900 0.235 0.000 0.998 4 Y CA -0.762 57.416 58.100 0.130 0.000 1.059 4 Y CB 1.542 40.035 38.460 0.055 0.000 1.234 4 Y HN 0.048 nan 8.280 nan 0.000 0.461 5 V N 4.252 124.339 119.914 0.289 0.000 2.823 5 V HA 0.618 4.737 4.120 -0.001 0.000 0.312 5 V C -0.465 175.773 176.094 0.240 0.000 1.072 5 V CA -0.945 61.511 62.300 0.260 0.000 0.937 5 V CB 2.310 34.204 31.823 0.119 0.000 1.013 5 V HN 0.625 nan 8.190 nan 0.000 0.430 6 I N 1.531 122.249 120.570 0.247 0.000 3.095 6 I HA 0.469 4.638 4.170 -0.001 0.000 0.310 6 I C -1.261 174.941 176.117 0.140 0.000 1.196 6 I CA -0.918 60.497 61.300 0.192 0.000 0.985 6 I CB 2.605 40.744 38.000 0.233 0.000 1.250 6 I HN 0.560 nan 8.210 nan 0.000 0.446 7 Q N 2.730 122.595 119.800 0.108 0.000 2.372 7 Q HA 0.709 5.048 4.340 -0.001 0.000 0.259 7 Q C -1.225 174.826 176.000 0.086 0.000 0.993 7 Q CA -0.393 55.458 55.803 0.081 0.000 0.854 7 Q CB 1.644 30.418 28.738 0.060 0.000 1.231 7 Q HN 0.664 nan 8.270 nan 0.000 0.462 8 A N 4.414 127.281 122.820 0.078 0.000 2.317 8 A HA 0.599 4.919 4.320 -0.001 0.000 0.327 8 A C -0.469 177.154 177.584 0.065 0.000 1.178 8 A CA -0.716 51.368 52.037 0.077 0.000 0.817 8 A CB 0.510 19.551 19.000 0.067 0.000 1.189 8 A HN 0.904 nan 8.150 nan 0.000 0.489 9 D N 1.580 122.021 120.400 0.068 0.000 2.414 9 D HA 0.048 4.687 4.640 -0.001 0.000 0.259 9 D C 0.779 177.116 176.300 0.061 0.000 1.269 9 D CA -0.343 53.692 54.000 0.059 0.000 1.028 9 D CB 0.449 41.283 40.800 0.057 0.000 1.093 9 D HN 0.409 nan 8.370 nan 0.000 0.545 10 Q N -0.636 119.197 119.800 0.055 0.000 2.096 10 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 10 Q C 2.056 178.091 176.000 0.058 0.000 0.982 10 Q CA 2.159 57.995 55.803 0.055 0.000 0.850 10 Q CB -0.421 28.344 28.738 0.045 0.000 0.901 10 Q HN 0.562 nan 8.270 nan 0.000 0.422 11 Q N -0.208 119.627 119.800 0.059 0.000 2.084 11 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 11 Q C 1.951 178.000 176.000 0.082 0.000 0.978 11 Q CA 1.622 57.464 55.803 0.065 0.000 0.844 11 Q CB -0.516 28.260 28.738 0.064 0.000 0.898 11 Q HN 0.562 nan 8.270 nan 0.000 0.426 12 L N -0.528 120.749 121.223 0.089 0.000 2.056 12 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 12 L C 2.137 179.041 176.870 0.057 0.000 1.078 12 L CA 1.004 55.906 54.840 0.103 0.000 0.749 12 L CB -0.179 41.947 42.059 0.112 0.000 0.901 12 L HN 0.358 nan 8.230 nan 0.000 0.433 13 L N -0.528 120.738 121.223 0.072 0.000 2.046 13 L HA -0.267 4.073 4.340 -0.001 0.000 0.208 13 L C 2.254 179.184 176.870 0.100 0.000 1.077 13 L CA 1.349 56.259 54.840 0.117 0.000 0.747 13 L CB -0.723 41.414 42.059 0.131 0.000 0.896 13 L HN 0.305 nan 8.230 nan 0.000 0.432 14 D N 0.141 120.574 120.400 0.054 0.000 2.117 14 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 14 D C 2.230 178.530 176.300 0.001 0.000 0.987 14 D CA 1.507 55.511 54.000 0.007 0.000 0.829 14 D CB -0.090 40.722 40.800 0.020 0.000 0.961 14 D HN 0.316 nan 8.370 nan 0.000 0.460 15 A N 0.852 123.705 122.820 0.054 0.000 1.883 15 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 15 A C 2.429 180.044 177.584 0.052 0.000 1.186 15 A CA 1.024 53.136 52.037 0.125 0.000 0.624 15 A CB -0.887 18.266 19.000 0.255 0.000 0.822 15 A HN 0.196 nan 8.150 nan 0.000 0.444 16 L N -1.150 119.972 121.223 -0.168 0.000 2.012 16 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 16 L C 2.863 179.735 176.870 0.003 0.000 1.073 16 L CA 1.952 56.619 54.840 -0.288 0.000 0.748 16 L CB -0.449 41.487 42.059 -0.204 0.000 0.891 16 L HN 0.455 nan 8.230 nan 0.000 0.431 17 R N -0.006 120.332 120.500 -0.270 0.000 2.066 17 R HA -0.164 4.175 4.340 -0.001 0.000 0.232 17 R C 2.280 178.415 176.300 -0.276 0.000 1.131 17 R CA 1.474 57.122 56.100 -0.752 0.000 0.955 17 R CB -0.228 29.390 30.300 -1.138 0.000 0.851 17 R HN 0.358 nan 8.270 nan 0.000 0.432 18 A N -0.242 122.501 122.820 -0.128 0.000 1.930 18 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 18 A C 1.862 179.463 177.584 0.028 0.000 1.175 18 A CA 1.603 53.615 52.037 -0.041 0.000 0.627 18 A CB -0.701 18.295 19.000 -0.007 0.000 0.815 18 A HN 0.558 nan 8.150 nan 0.000 0.443 19 H N -1.079 117.990 119.070 -0.002 0.000 2.253 19 H HA -0.108 4.447 4.556 -0.002 0.000 0.296 19 H C -0.133 175.149 175.328 -0.078 0.000 1.067 19 H CA 1.737 57.771 56.048 -0.023 0.000 1.245 19 H CB -0.428 29.373 29.762 0.065 0.000 1.364 19 H HN 0.477 nan 8.280 nan 0.000 0.494 20 Y N 2.227 122.637 120.300 0.184 0.000 2.730 20 Y HA 0.038 4.587 4.550 -0.002 0.000 0.354 20 Y C 0.520 176.418 175.900 -0.004 0.000 1.139 20 Y CA -0.336 57.818 58.100 0.089 0.000 1.516 20 Y CB -0.085 38.468 38.460 0.154 0.000 1.204 20 Y HN 0.266 nan 8.280 nan 0.000 0.520 21 E N 2.321 122.564 120.200 0.072 0.000 2.376 21 E HA 0.106 4.455 4.350 -0.001 0.000 0.266 21 E C 0.979 177.612 176.600 0.055 0.000 1.009 21 E CA 0.851 57.268 56.400 0.029 0.000 0.902 21 E CB 0.984 30.679 29.700 -0.007 0.000 0.972 21 E HN 0.972 nan 8.360 nan 0.000 0.439 22 G N 2.339 111.156 108.800 0.028 0.000 2.130 22 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.216 22 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.216 22 G C 0.436 175.355 174.900 0.031 0.000 0.999 22 G CA -0.028 45.087 45.100 0.026 0.000 0.686 22 G HN 0.769 nan 8.290 nan 0.000 0.515 23 A N -0.171 122.666 122.820 0.028 0.000 2.561 23 A HA 0.535 4.854 4.320 -0.001 0.000 0.234 23 A C 0.806 178.408 177.584 0.030 0.000 1.055 23 A CA 0.496 52.554 52.037 0.035 0.000 0.756 23 A CB 0.233 19.210 19.000 -0.038 0.000 0.986 23 A HN 0.999 nan 8.150 nan 0.000 0.505 24 L N 2.262 123.514 121.223 0.049 0.000 2.325 24 L HA 0.456 4.796 4.340 -0.001 0.000 0.279 24 L C 1.096 177.999 176.870 0.054 0.000 1.054 24 L CA 0.183 55.042 54.840 0.033 0.000 0.804 24 L CB 1.855 43.920 42.059 0.010 0.000 1.200 24 L HN 0.938 nan 8.230 nan 0.000 0.436 25 S N -2.036 113.686 115.700 0.036 0.000 2.817 25 S HA 0.218 4.688 4.470 -0.001 0.000 0.262 25 S C -0.100 174.515 174.600 0.026 0.000 1.051 25 S CA -0.637 57.588 58.200 0.042 0.000 1.185 25 S CB 0.302 63.528 63.200 0.042 0.000 1.152 25 S HN 0.515 nan 8.310 nan 0.000 0.653 26 D N 2.533 122.944 120.400 0.019 0.000 2.193 26 D HA 0.411 5.050 4.640 -0.001 0.000 0.249 26 D C 0.083 176.399 176.300 0.026 0.000 1.034 26 D CA -0.213 53.799 54.000 0.020 0.000 0.902 26 D CB 0.785 41.593 40.800 0.014 0.000 1.182 26 D HN -0.039 nan 8.370 nan 0.000 0.436 27 R N 0.936 121.463 120.500 0.044 0.000 3.188 27 R HA -0.178 4.161 4.340 -0.001 0.000 0.247 27 R C -0.650 175.681 176.300 0.053 0.000 0.918 27 R CA 0.409 56.546 56.100 0.062 0.000 0.629 27 R CB -1.992 28.333 30.300 0.042 0.000 1.087 27 R HN 0.490 nan 8.270 nan 0.000 0.462 28 L N 1.090 122.353 121.223 0.065 0.000 2.332 28 L HA 0.574 4.913 4.340 -0.001 0.000 0.269 28 L C -1.234 175.671 176.870 0.059 0.000 1.016 28 L CA -2.196 52.655 54.840 0.018 0.000 0.809 28 L CB 1.060 43.100 42.059 -0.031 0.000 1.280 28 L HN -0.014 nan 8.230 nan 0.000 0.447 29 P HA 0.071 nan 4.420 nan 0.000 0.269 29 P C -0.773 176.629 177.300 0.169 0.000 1.215 29 P CA -0.408 62.703 63.100 0.017 0.000 0.780 29 P CB 0.677 32.283 31.700 -0.157 0.000 0.898 30 A N 1.627 124.615 122.820 0.279 0.000 2.566 30 A HA 0.363 4.682 4.320 -0.001 0.000 0.245 30 A C 1.524 179.240 177.584 0.220 0.000 1.056 30 A CA 0.900 52.987 52.037 0.085 0.000 0.757 30 A CB -1.502 17.432 19.000 -0.110 0.000 0.979 30 A HN 0.952 nan 8.150 nan 0.000 0.508 31 G N 1.232 110.169 108.800 0.227 0.000 2.258 31 G HA2 0.137 4.097 3.960 -0.001 0.000 0.233 31 G HA3 0.137 4.097 3.960 -0.001 0.000 0.233 31 G C 0.677 175.726 174.900 0.248 0.000 1.006 31 G CA 0.381 45.629 45.100 0.246 0.000 0.620 31 G HN 2.266 nan 8.290 nan 0.000 0.511 32 A N 0.245 123.128 122.820 0.105 0.000 2.477 32 A HA 0.728 5.048 4.320 -0.001 0.000 0.246 32 A C 1.426 178.898 177.584 -0.185 0.000 1.078 32 A CA 0.598 52.427 52.037 -0.346 0.000 0.770 32 A CB 0.330 19.037 19.000 -0.489 0.000 1.011 32 A HN 0.724 nan 8.150 nan 0.000 0.494 33 L N 1.030 122.089 121.223 -0.274 0.000 2.221 33 L HA 0.274 4.614 4.340 -0.001 0.000 0.202 33 L C 0.143 177.070 176.870 0.094 0.000 1.074 33 L CA 0.681 55.498 54.840 -0.039 0.000 0.795 33 L CB -0.236 41.861 42.059 0.063 0.000 0.960 33 L HN 0.871 nan 8.230 nan 0.000 0.458 34 F N -2.431 117.408 119.950 -0.185 0.000 2.770 34 F HA 0.769 5.294 4.527 -0.002 0.000 0.313 34 F C -1.156 174.510 175.800 -0.223 0.000 1.154 34 F CA -1.411 56.492 58.000 -0.161 0.000 0.923 34 F CB 0.829 39.760 39.000 -0.115 0.000 1.301 34 F HN -0.285 nan 8.300 nan 0.000 0.449 35 A N 0.863 123.681 122.820 -0.005 0.000 2.475 35 A HA 0.838 5.157 4.320 -0.001 0.000 0.301 35 A C -2.007 175.557 177.584 -0.033 0.000 1.059 35 A CA -0.965 50.991 52.037 -0.135 0.000 0.710 35 A CB 1.884 20.787 19.000 -0.162 0.000 1.288 35 A HN 1.040 nan 8.150 nan 0.000 0.408 36 V N 2.337 122.173 119.914 -0.130 0.000 2.409 36 V HA 0.287 4.406 4.120 -0.001 0.000 0.291 36 V C 0.583 176.604 176.094 -0.122 0.000 1.020 36 V CA -0.599 61.620 62.300 -0.136 0.000 0.848 36 V CB 1.476 33.080 31.823 -0.365 0.000 0.990 36 V HN 0.953 nan 8.190 nan 0.000 0.430 37 K N 2.853 123.221 120.400 -0.054 0.000 3.225 37 K HA 0.211 4.531 4.320 -0.001 0.000 0.282 37 K C 0.468 177.061 176.600 -0.012 0.000 1.060 37 K CA -0.550 55.718 56.287 -0.032 0.000 1.186 37 K CB 0.034 32.528 32.500 -0.010 0.000 1.214 37 K HN 0.436 nan 8.250 nan 0.000 0.428 38 R N 2.881 123.361 120.500 -0.032 0.000 2.570 38 R HA 0.059 4.398 4.340 -0.001 0.000 0.277 38 R C -2.194 174.128 176.300 0.038 0.000 1.039 38 R CA -1.502 54.612 56.100 0.022 0.000 1.065 38 R CB 0.186 30.488 30.300 0.004 0.000 0.964 38 R HN 0.242 nan 8.270 nan 0.000 0.428 39 P HA 0.030 nan 4.420 nan 0.000 0.271 39 P C -0.904 176.431 177.300 0.059 0.000 1.216 39 P CA 0.148 63.279 63.100 0.051 0.000 0.771 39 P CB 0.651 32.383 31.700 0.053 0.000 0.864 40 D N -1.229 119.200 120.400 0.048 0.000 3.028 40 D HA -0.142 4.497 4.640 -0.001 0.000 0.207 40 D C -0.137 176.203 176.300 0.066 0.000 1.100 40 D CA 0.958 54.990 54.000 0.053 0.000 0.995 40 D CB -1.180 39.653 40.800 0.056 0.000 1.108 40 D HN 0.389 nan 8.370 nan 0.000 0.421 41 V N -0.247 119.705 119.914 0.063 0.000 2.915 41 V HA 0.371 4.491 4.120 -0.001 0.000 0.282 41 V C -1.469 174.640 176.094 0.025 0.000 1.445 41 V CA -0.733 61.613 62.300 0.077 0.000 0.953 41 V CB 2.325 34.232 31.823 0.140 0.000 1.140 41 V HN -0.125 nan 8.190 nan 0.000 0.440 42 V N 7.634 127.546 119.914 -0.002 0.000 2.398 42 V HA 0.609 4.728 4.120 -0.001 0.000 0.286 42 V C -0.040 175.956 176.094 -0.163 0.000 1.026 42 V CA -0.425 61.828 62.300 -0.079 0.000 0.868 42 V CB 1.664 33.446 31.823 -0.068 0.000 0.982 42 V HN 0.705 nan 8.190 nan 0.000 0.443 43 I N 3.737 124.134 120.570 -0.288 0.000 2.378 43 I HA 0.524 4.694 4.170 -0.001 0.000 0.291 43 I C -0.175 175.649 176.117 -0.489 0.000 0.992 43 I CA -0.167 60.829 61.300 -0.507 0.000 1.154 43 I CB 2.068 39.670 38.000 -0.663 0.000 1.315 43 I HN 0.522 nan 8.210 nan 0.000 0.448 44 T N 5.011 119.239 114.554 -0.544 0.000 2.840 44 T HA 0.640 4.989 4.350 -0.001 0.000 0.287 44 T C -0.352 173.889 174.700 -0.765 0.000 0.991 44 T CA -0.565 61.163 62.100 -0.620 0.000 0.964 44 T CB 1.656 70.228 68.868 -0.493 0.000 0.954 44 T HN 0.656 nan 8.240 nan 0.000 0.438 45 A N 3.408 125.605 122.820 -1.039 0.000 2.304 45 A HA 0.819 5.138 4.320 -0.001 0.000 0.323 45 A C -1.290 175.806 177.584 -0.813 0.000 1.195 45 A CA -0.631 50.861 52.037 -0.907 0.000 0.826 45 A CB 0.538 18.774 19.000 -1.273 0.000 1.184 45 A HN 0.792 nan 8.150 nan 0.000 0.496 46 Y N 0.657 120.788 120.300 -0.281 0.000 2.567 46 Y HA 0.431 4.980 4.550 -0.002 0.000 0.333 46 Y C 1.654 177.498 175.900 -0.093 0.000 1.106 46 Y CA -0.948 57.054 58.100 -0.162 0.000 1.157 46 Y CB 0.995 39.386 38.460 -0.115 0.000 1.277 46 Y HN 0.704 nan 8.280 nan 0.000 0.490 47 R N 0.311 120.888 120.500 0.128 0.000 2.103 47 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 47 R C 2.008 178.351 176.300 0.071 0.000 1.142 47 R CA 1.891 58.040 56.100 0.082 0.000 0.960 47 R CB -0.897 29.451 30.300 0.080 0.000 0.858 47 R HN 0.850 nan 8.270 nan 0.000 0.439 48 S N -1.223 114.523 115.700 0.077 0.000 2.500 48 S HA -0.037 4.432 4.470 -0.001 0.000 0.239 48 S C 1.501 176.128 174.600 0.045 0.000 0.989 48 S CA 1.214 59.441 58.200 0.044 0.000 0.951 48 S CB 0.032 63.240 63.200 0.013 0.000 0.759 48 S HN 0.541 nan 8.310 nan 0.000 0.523 49 G N 0.918 109.753 108.800 0.058 0.000 2.213 49 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.226 49 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.226 49 G C 0.005 174.936 174.900 0.051 0.000 0.992 49 G CA 0.088 45.217 45.100 0.048 0.000 0.632 49 G HN 0.771 nan 8.290 nan 0.000 0.511 50 K N 0.942 121.382 120.400 0.066 0.000 2.416 50 K HA 0.488 4.808 4.320 -0.001 0.000 0.283 50 K C -0.203 176.460 176.600 0.105 0.000 1.037 50 K CA -0.113 56.218 56.287 0.073 0.000 0.995 50 K CB 0.643 33.154 32.500 0.019 0.000 0.938 50 K HN 0.111 nan 8.250 nan 0.000 0.475 51 V N 6.446 126.397 119.914 0.060 0.000 2.487 51 V HA 0.373 4.492 4.120 -0.001 0.000 0.298 51 V C -0.513 175.562 176.094 -0.031 0.000 1.028 51 V CA -0.973 61.285 62.300 -0.069 0.000 0.860 51 V CB 1.441 33.191 31.823 -0.121 0.000 0.991 51 V HN 0.753 nan 8.190 nan 0.000 0.427 52 L N 4.769 125.897 121.223 -0.160 0.000 2.322 52 L HA 0.706 5.045 4.340 -0.001 0.000 0.281 52 L C -1.539 175.164 176.870 -0.279 0.000 1.014 52 L CA -0.346 54.461 54.840 -0.055 0.000 0.815 52 L CB 1.479 43.562 42.059 0.040 0.000 1.247 52 L HN 0.535 nan 8.230 nan 0.000 0.421 53 F N 3.548 123.530 119.950 0.054 0.000 2.402 53 F HA 0.477 5.004 4.527 -0.001 0.000 0.355 53 F C 0.085 175.930 175.800 0.076 0.000 1.123 53 F CA -0.370 57.665 58.000 0.058 0.000 1.021 53 F CB 1.635 40.698 39.000 0.105 0.000 1.160 53 F HN 0.437 nan 8.300 nan 0.000 0.451 54 Q N 2.296 122.185 119.800 0.147 0.000 2.342 54 Q HA 0.774 5.114 4.340 -0.001 0.000 0.267 54 Q C -0.209 175.852 176.000 0.101 0.000 1.038 54 Q CA -0.497 55.371 55.803 0.109 0.000 0.832 54 Q CB 2.327 31.088 28.738 0.039 0.000 1.323 54 Q HN 0.951 nan 8.270 nan 0.000 0.448 55 G N 1.887 110.747 108.800 0.100 0.000 2.347 55 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.341 55 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.341 55 G C -0.494 174.461 174.900 0.091 0.000 1.287 55 G CA -0.285 44.864 45.100 0.082 0.000 0.984 55 G HN 0.598 nan 8.290 nan 0.000 0.526 56 K N -0.019 120.423 120.400 0.071 0.000 2.002 56 K HA 0.132 4.452 4.320 -0.001 0.000 0.209 56 K C 2.118 178.759 176.600 0.068 0.000 1.048 56 K CA 1.745 58.071 56.287 0.064 0.000 0.930 56 K CB -0.113 32.416 32.500 0.048 0.000 0.714 56 K HN 0.845 nan 8.250 nan 0.000 0.438 57 A N 0.730 123.591 122.820 0.068 0.000 2.929 57 A HA 0.403 4.722 4.320 -0.001 0.000 0.279 57 A C 1.361 178.989 177.584 0.074 0.000 1.418 57 A CA 0.253 52.324 52.037 0.057 0.000 1.035 57 A CB -0.502 18.534 19.000 0.060 0.000 1.047 57 A HN 0.314 nan 8.150 nan 0.000 0.609 58 A N 0.219 123.098 122.820 0.099 0.000 1.854 58 A HA -0.115 4.204 4.320 -0.001 0.000 0.214 58 A C 1.915 179.466 177.584 -0.056 0.000 1.192 58 A CA 1.483 53.611 52.037 0.151 0.000 0.611 58 A CB -0.456 18.707 19.000 0.271 0.000 0.832 58 A HN 0.636 nan 8.150 nan 0.000 0.442 59 E N -0.486 119.578 120.200 -0.227 0.000 2.118 59 E HA -0.299 4.050 4.350 -0.001 0.000 0.195 59 E C 2.168 178.512 176.600 -0.427 0.000 0.992 59 E CA 1.530 57.489 56.400 -0.735 0.000 0.804 59 E CB -0.154 29.098 29.700 -0.747 0.000 0.741 59 E HN 0.753 nan 8.360 nan 0.000 0.458 60 Q N 0.135 119.807 119.800 -0.213 0.000 2.046 60 Q HA -0.229 4.110 4.340 -0.001 0.000 0.200 60 Q C 2.015 177.945 176.000 -0.116 0.000 0.975 60 Q CA 1.719 57.441 55.803 -0.136 0.000 0.836 60 Q CB 0.005 28.708 28.738 -0.057 0.000 0.896 60 Q HN 0.116 nan 8.270 nan 0.000 0.428 61 E N 0.180 120.349 120.200 -0.053 0.000 2.077 61 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 61 E C 1.677 178.197 176.600 -0.133 0.000 0.989 61 E CA 1.471 57.912 56.400 0.068 0.000 0.800 61 E CB -0.322 29.555 29.700 0.294 0.000 0.746 61 E HN 0.458 nan 8.360 nan 0.000 0.452 62 A N 0.641 123.094 122.820 -0.611 0.000 1.933 62 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 62 A C 2.406 179.781 177.584 -0.348 0.000 1.175 62 A CA 2.028 53.493 52.037 -0.954 0.000 0.628 62 A CB -0.953 17.492 19.000 -0.925 0.000 0.814 62 A HN 0.350 nan 8.150 nan 0.000 0.444 63 A N -0.140 122.510 122.820 -0.284 0.000 2.019 63 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 63 A C 2.002 179.487 177.584 -0.166 0.000 1.164 63 A CA 1.717 53.640 52.037 -0.190 0.000 0.644 63 A CB -0.428 18.461 19.000 -0.184 0.000 0.805 63 A HN 0.568 nan 8.150 nan 0.000 0.449 64 K N -2.030 118.249 120.400 -0.202 0.000 2.362 64 K HA -0.158 4.162 4.320 -0.001 0.000 0.200 64 K C 1.220 177.458 176.600 -0.603 0.000 1.046 64 K CA 1.348 57.400 56.287 -0.392 0.000 0.952 64 K CB -0.143 32.088 32.500 -0.448 0.000 0.753 64 K HN 0.811 nan 8.250 nan 0.000 0.466 65 W N -0.376 120.869 121.300 -0.092 0.000 3.063 65 W HA 0.276 4.936 4.660 -0.000 0.000 0.246 65 W C 0.351 176.853 176.519 -0.029 0.000 1.145 65 W CA -0.459 56.865 57.345 -0.035 0.000 1.510 65 W CB 0.764 30.261 29.460 0.062 0.000 0.904 65 W HN -0.227 nan 8.180 nan 0.000 0.679 66 I N 0.906 121.565 120.570 0.149 0.000 2.769 66 I HA 0.210 4.380 4.170 -0.001 0.000 0.298 66 I C 0.105 176.230 176.117 0.013 0.000 1.128 66 I CA -1.188 60.164 61.300 0.087 0.000 1.031 66 I CB 1.551 39.618 38.000 0.113 0.000 1.235 66 I HN -0.196 nan 8.210 nan 0.000 0.423 67 S N 2.146 117.853 115.700 0.012 0.000 2.537 67 S HA 0.611 5.080 4.470 -0.001 0.000 0.275 67 S C 0.657 175.262 174.600 0.008 0.000 1.272 67 S CA 0.120 58.315 58.200 -0.007 0.000 1.050 67 S CB 1.352 64.549 63.200 -0.006 0.000 0.961 67 S HN 1.396 nan 8.310 nan 0.000 0.496 68 G N 1.300 110.100 108.800 0.001 0.000 2.370 68 G HA2 0.125 4.084 3.960 -0.001 0.000 0.295 68 G HA3 0.125 4.084 3.960 -0.001 0.000 0.295 68 G C 0.200 175.135 174.900 0.059 0.000 1.045 68 G CA -0.326 44.791 45.100 0.028 0.000 1.199 68 G HN 1.600 nan 8.290 nan 0.000 0.513 69 A N 1.021 123.880 122.820 0.066 0.000 2.404 69 A HA 0.718 5.038 4.320 -0.001 0.000 0.273 69 A C 1.013 178.767 177.584 0.283 0.000 1.144 69 A CA 0.504 52.626 52.037 0.142 0.000 0.806 69 A CB 0.484 19.526 19.000 0.069 0.000 1.080 69 A HN 1.306 nan 8.150 nan 0.000 0.509 70 S N 1.453 117.264 115.700 0.185 0.000 2.533 70 S HA 0.421 4.890 4.470 -0.001 0.000 0.282 70 S C 0.617 175.225 174.600 0.014 0.000 1.304 70 S CA 0.120 58.383 58.200 0.105 0.000 1.063 70 S CB 0.819 64.051 63.200 0.053 0.000 0.881 70 S HN 1.114 nan 8.310 nan 0.000 0.493 71 A N 2.980 125.671 122.820 -0.215 0.000 2.304 71 A HA 0.768 5.087 4.320 -0.001 0.000 0.301 71 A C 0.316 177.723 177.584 -0.296 0.000 1.132 71 A CA -0.552 51.106 52.037 -0.631 0.000 0.819 71 A CB 0.598 19.063 19.000 -0.891 0.000 1.094 71 A HN 0.994 nan 8.150 nan 0.000 0.492 72 S N 0.651 116.195 115.700 -0.260 0.000 2.625 72 S HA 0.419 4.888 4.470 -0.001 0.000 0.271 72 S C -0.345 174.189 174.600 -0.110 0.000 1.161 72 S CA -0.852 57.267 58.200 -0.135 0.000 0.820 72 S CB 1.059 64.212 63.200 -0.079 0.000 1.137 72 S HN 0.525 nan 8.310 nan 0.000 0.470 73 N N 0.523 119.179 118.700 -0.074 0.000 2.270 73 N HA 0.122 4.862 4.740 -0.001 0.000 0.198 73 N C -0.042 175.443 175.510 -0.042 0.000 1.117 73 N CA 0.009 53.027 53.050 -0.054 0.000 0.845 73 N CB 0.207 38.667 38.487 -0.045 0.000 0.980 73 N HN 0.756 nan 8.380 nan 0.000 0.486 74 E N 1.613 121.787 120.200 -0.044 0.000 2.413 74 E HA 0.010 4.360 4.350 -0.001 0.000 0.263 74 E C -0.004 176.578 176.600 -0.030 0.000 1.015 74 E CA 0.205 56.580 56.400 -0.043 0.000 0.916 74 E CB 0.663 30.334 29.700 -0.049 0.000 0.947 74 E HN 0.173 nan 8.360 nan 0.000 0.440 75 T N 0.139 114.672 114.554 -0.036 0.000 2.949 75 T HA 0.577 4.926 4.350 -0.001 0.000 0.287 75 T C 0.027 174.715 174.700 -0.020 0.000 1.034 75 T CA -0.689 61.395 62.100 -0.026 0.000 1.018 75 T CB 1.677 70.525 68.868 -0.033 0.000 1.135 75 T HN 0.421 nan 8.240 nan 0.000 0.532 76 A N 1.591 124.408 122.820 -0.004 0.000 3.026 76 A HA 0.378 4.698 4.320 -0.001 0.000 0.272 76 A C 0.128 177.707 177.584 -0.009 0.000 1.782 76 A CA -0.295 51.770 52.037 0.047 0.000 1.451 76 A CB -1.413 17.579 19.000 -0.014 0.000 1.081 76 A HN 0.817 nan 8.150 nan 0.000 0.611 77 D N -0.288 120.086 120.400 -0.043 0.000 2.569 77 D HA 0.267 4.907 4.640 -0.001 0.000 0.266 77 D C 0.067 176.275 176.300 -0.152 0.000 1.164 77 D CA -0.571 53.329 54.000 -0.166 0.000 1.071 77 D CB 0.642 41.367 40.800 -0.124 0.000 1.183 77 D HN 0.484 nan 8.370 nan 0.000 0.613 78 H N 0.621 119.675 119.070 -0.027 0.000 2.771 78 H HA 0.144 4.699 4.556 -0.002 0.000 0.364 78 H C -0.106 175.162 175.328 -0.099 0.000 1.133 78 H CA 0.241 56.260 56.048 -0.047 0.000 1.423 78 H CB 0.568 30.279 29.762 -0.084 0.000 1.425 78 H HN 0.223 nan 8.280 nan 0.000 0.606 79 Q N 3.712 123.530 119.800 0.030 0.000 2.314 79 Q HA 0.163 4.503 4.340 -0.001 0.000 0.259 79 Q C -1.653 174.335 176.000 -0.020 0.000 0.951 79 Q CA -1.994 53.762 55.803 -0.078 0.000 0.909 79 Q CB 1.767 30.422 28.738 -0.137 0.000 1.236 79 Q HN 0.468 nan 8.270 nan 0.000 0.444 80 P HA -0.214 nan 4.420 nan 0.000 0.217 80 P C 1.037 178.332 177.300 -0.009 0.000 1.148 80 P CA 1.511 64.600 63.100 -0.017 0.000 0.828 80 P CB 0.275 31.961 31.700 -0.023 0.000 0.783 81 S N -0.418 115.274 115.700 -0.013 0.000 2.474 81 S HA 0.064 4.533 4.470 -0.001 0.000 0.235 81 S C 1.971 176.582 174.600 0.019 0.000 0.997 81 S CA 0.886 59.086 58.200 -0.000 0.000 0.949 81 S CB -0.875 62.321 63.200 -0.006 0.000 0.766 81 S HN 0.199 nan 8.310 nan 0.000 0.517 82 A N 0.630 123.467 122.820 0.028 0.000 2.390 82 A HA 0.548 4.868 4.320 -0.001 0.000 0.232 82 A C 1.820 179.444 177.584 0.066 0.000 1.233 82 A CA -0.281 51.792 52.037 0.059 0.000 0.907 82 A CB -0.380 18.675 19.000 0.091 0.000 0.967 82 A HN 0.447 nan 8.150 nan 0.000 0.512 83 L N -0.521 120.717 121.223 0.025 0.000 2.043 83 L HA -0.272 4.067 4.340 -0.001 0.000 0.212 83 L C 3.002 179.897 176.870 0.041 0.000 1.075 83 L CA 1.541 56.380 54.840 -0.001 0.000 0.752 83 L CB -0.546 41.495 42.059 -0.030 0.000 0.891 83 L HN 0.464 nan 8.230 nan 0.000 0.432 84 A N -0.179 122.665 122.820 0.041 0.000 1.854 84 A HA -0.053 4.267 4.320 -0.001 0.000 0.214 84 A C 2.555 180.164 177.584 0.042 0.000 1.192 84 A CA 1.413 53.472 52.037 0.037 0.000 0.611 84 A CB -0.737 18.281 19.000 0.030 0.000 0.832 84 A HN 0.363 nan 8.150 nan 0.000 0.442 85 A N -1.094 121.758 122.820 0.054 0.000 1.908 85 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 85 A C 2.136 179.751 177.584 0.052 0.000 1.181 85 A CA 1.860 53.926 52.037 0.048 0.000 0.627 85 A CB -1.050 17.980 19.000 0.049 0.000 0.818 85 A HN 0.742 nan 8.150 nan 0.000 0.445 86 H N -0.883 118.188 119.070 0.001 0.000 2.387 86 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 86 H C 2.120 177.442 175.328 -0.009 0.000 1.099 86 H CA 2.225 58.272 56.048 -0.001 0.000 1.315 86 H CB 0.089 29.850 29.762 -0.002 0.000 1.380 86 H HN 0.554 nan 8.280 nan 0.000 0.513 87 Q N 0.226 120.075 119.800 0.083 0.000 2.204 87 Q HA 0.080 4.419 4.340 -0.001 0.000 0.198 87 Q C 2.454 178.446 176.000 -0.014 0.000 0.946 87 Q CA 0.734 56.559 55.803 0.036 0.000 0.859 87 Q CB 0.157 28.933 28.738 0.063 0.000 0.946 87 Q HN 0.485 nan 8.270 nan 0.000 0.474 88 L N -1.243 119.971 121.223 -0.014 0.000 2.416 88 L HA 0.264 4.603 4.340 -0.001 0.000 0.216 88 L C 2.120 179.049 176.870 0.099 0.000 1.098 88 L CA 0.510 55.348 54.840 -0.004 0.000 0.840 88 L CB -0.510 41.505 42.059 -0.073 0.000 0.981 88 L HN 0.305 nan 8.230 nan 0.000 0.462 89 G N 0.703 109.520 108.800 0.028 0.000 2.505 89 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.220 89 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.220 89 G C 1.620 176.462 174.900 -0.097 0.000 1.145 89 G CA 1.390 46.465 45.100 -0.042 0.000 0.761 89 G HN 0.510 nan 8.290 nan 0.000 0.571 90 S N -0.580 115.091 115.700 -0.049 0.000 2.557 90 S HA 0.466 4.936 4.470 -0.001 0.000 0.223 90 S C 0.729 175.345 174.600 0.028 0.000 0.969 90 S CA -0.598 57.575 58.200 -0.045 0.000 0.927 90 S CB -0.048 63.111 63.200 -0.068 0.000 0.806 90 S HN 0.206 nan 8.310 nan 0.000 0.489 91 L N 2.471 123.757 121.223 0.104 0.000 2.439 91 L HA 0.468 4.808 4.340 -0.001 0.000 0.259 91 L C 0.675 177.646 176.870 0.168 0.000 1.129 91 L CA -0.800 54.101 54.840 0.101 0.000 0.803 91 L CB 0.841 42.935 42.059 0.058 0.000 1.161 91 L HN 0.283 nan 8.230 nan 0.000 0.462 92 S N 0.618 116.371 115.700 0.090 0.000 2.523 92 S HA 0.710 5.179 4.470 -0.001 0.000 0.275 92 S C -0.350 174.282 174.600 0.053 0.000 1.281 92 S CA -0.531 57.705 58.200 0.059 0.000 1.050 92 S CB 1.215 64.471 63.200 0.093 0.000 0.937 92 S HN 0.779 nan 8.310 nan 0.000 0.492 93 A N 3.404 126.176 122.820 -0.081 0.000 2.606 93 A HA 0.731 5.050 4.320 -0.001 0.000 0.293 93 A C -0.831 176.766 177.584 0.022 0.000 1.082 93 A CA -0.964 51.000 52.037 -0.122 0.000 0.685 93 A CB 1.021 19.693 19.000 -0.546 0.000 1.284 93 A HN 0.848 nan 8.150 nan 0.000 0.408 94 I N 0.945 121.581 120.570 0.111 0.000 2.428 94 I HA 0.577 4.747 4.170 -0.001 0.000 0.296 94 I C 0.734 176.887 176.117 0.059 0.000 0.985 94 I CA -0.269 61.127 61.300 0.160 0.000 1.260 94 I CB 2.011 40.103 38.000 0.153 0.000 1.389 94 I HN 0.771 nan 8.210 nan 0.000 0.484 95 G N 3.095 111.948 108.800 0.087 0.000 2.591 95 G HA2 0.637 4.596 3.960 -0.001 0.000 0.306 95 G HA3 0.637 4.596 3.960 -0.001 0.000 0.306 95 G C -1.169 173.807 174.900 0.127 0.000 1.334 95 G CA -0.391 44.762 45.100 0.088 0.000 0.981 95 G HN 0.621 nan 8.290 nan 0.000 0.491 96 S N 0.366 116.161 115.700 0.158 0.000 2.569 96 S HA 0.848 5.318 4.470 -0.001 0.000 0.280 96 S C -1.505 173.257 174.600 0.270 0.000 1.111 96 S CA -0.770 57.554 58.200 0.207 0.000 0.887 96 S CB 3.018 66.407 63.200 0.315 0.000 1.095 96 S HN 0.667 nan 8.310 nan 0.000 0.476 97 D N -0.457 120.082 120.400 0.232 0.000 2.671 97 D HA 0.419 5.058 4.640 -0.001 0.000 0.273 97 D C -1.723 174.624 176.300 0.077 0.000 1.264 97 D CA -0.226 53.922 54.000 0.248 0.000 0.788 97 D CB 1.822 42.705 40.800 0.138 0.000 1.324 97 D HN 0.705 nan 8.370 nan 0.000 0.424 98 E N 0.248 120.486 120.200 0.064 0.000 2.410 98 E HA 0.741 5.091 4.350 -0.001 0.000 0.269 98 E C -1.333 175.242 176.600 -0.042 0.000 0.937 98 E CA -0.807 55.574 56.400 -0.033 0.000 0.793 98 E CB 1.756 31.417 29.700 -0.064 0.000 1.314 98 E HN 0.180 nan 8.360 nan 0.000 0.447 99 V N -0.835 119.027 119.914 -0.087 0.000 3.147 99 V HA 0.604 4.723 4.120 -0.001 0.000 0.306 99 V C 0.664 176.575 176.094 -0.304 0.000 1.209 99 V CA 0.099 62.282 62.300 -0.195 0.000 1.023 99 V CB 1.647 33.331 31.823 -0.232 0.000 1.059 99 V HN 1.076 nan 8.190 nan 0.000 0.435 100 G N 1.641 110.144 108.800 -0.494 0.000 2.194 100 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.236 100 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.236 100 G C 1.008 175.835 174.900 -0.122 0.000 0.987 100 G CA 1.248 46.055 45.100 -0.489 0.000 0.635 100 G HN 1.323 nan 8.290 nan 0.000 0.520 101 T N -1.639 112.889 114.554 -0.043 0.000 2.759 101 T HA 0.110 4.460 4.350 -0.001 0.000 0.269 101 T C 2.332 177.149 174.700 0.194 0.000 1.042 101 T CA 1.998 64.154 62.100 0.094 0.000 1.140 101 T CB -0.486 68.433 68.868 0.085 0.000 0.864 101 T HN 1.320 nan 8.240 nan 0.000 0.455 102 G N 1.029 109.903 108.800 0.124 0.000 3.042 102 G HA2 0.144 4.104 3.960 -0.001 0.000 0.212 102 G HA3 0.144 4.104 3.960 -0.001 0.000 0.212 102 G C 0.020 175.082 174.900 0.269 0.000 1.166 102 G CA -0.332 44.892 45.100 0.207 0.000 0.767 102 G HN 0.473 nan 8.290 nan 0.000 0.546 103 D N 0.203 120.680 120.400 0.129 0.000 2.295 103 D HA 0.094 4.734 4.640 -0.001 0.000 0.248 103 D C 0.500 176.733 176.300 -0.111 0.000 1.154 103 D CA -0.544 53.515 54.000 0.098 0.000 0.857 103 D CB 1.575 42.469 40.800 0.156 0.000 1.117 103 D HN 0.080 nan 8.370 nan 0.000 0.468 104 Y N 3.957 124.085 120.300 -0.286 0.000 2.097 104 Y HA -0.164 4.386 4.550 -0.001 0.000 0.282 104 Y C 0.246 175.753 175.900 -0.654 0.000 1.152 104 Y CA 1.367 59.010 58.100 -0.761 0.000 1.136 104 Y CB -0.110 37.975 38.460 -0.626 0.000 0.975 104 Y HN 0.291 nan 8.280 nan 0.000 0.498 105 F N 0.504 120.294 119.950 -0.267 0.000 2.375 105 F HA 0.450 4.976 4.527 -0.002 0.000 0.333 105 F C 1.002 176.668 175.800 -0.222 0.000 1.104 105 F CA 0.303 58.110 58.000 -0.322 0.000 1.149 105 F CB 0.857 39.772 39.000 -0.142 0.000 1.190 105 F HN 0.341 nan 8.300 nan 0.000 0.533 106 G N 2.596 111.355 108.800 -0.068 0.000 2.661 106 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.685 106 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.685 106 G C -3.193 171.645 174.900 -0.103 0.000 1.298 106 G CA -1.256 43.764 45.100 -0.133 0.000 0.855 106 G HN 0.485 nan 8.290 nan 0.000 0.560 107 P HA 0.660 nan 4.420 nan 0.000 0.306 107 P C -0.159 177.219 177.300 0.131 0.000 1.309 107 P CA -0.655 62.442 63.100 -0.005 0.000 0.759 107 P CB 1.100 32.791 31.700 -0.014 0.000 1.314 108 I N -0.379 120.247 120.570 0.093 0.000 2.404 108 I HA 0.299 4.469 4.170 -0.001 0.000 0.293 108 I C -0.410 175.764 176.117 0.094 0.000 0.992 108 I CA -1.021 60.339 61.300 0.100 0.000 1.149 108 I CB 2.025 40.103 38.000 0.130 0.000 1.315 108 I HN -0.039 nan 8.210 nan 0.000 0.446 109 V N 7.115 127.080 119.914 0.084 0.000 2.495 109 V HA 0.448 4.567 4.120 -0.001 0.000 0.298 109 V C -0.264 175.826 176.094 -0.006 0.000 1.031 109 V CA -0.659 61.682 62.300 0.069 0.000 0.871 109 V CB 2.204 34.112 31.823 0.142 0.000 0.988 109 V HN 0.370 nan 8.190 nan 0.000 0.432 110 V N 3.755 123.644 119.914 -0.042 0.000 2.540 110 V HA 0.905 5.024 4.120 -0.001 0.000 0.302 110 V C 0.157 176.208 176.094 -0.071 0.000 1.035 110 V CA -0.339 61.873 62.300 -0.148 0.000 0.873 110 V CB 1.749 33.389 31.823 -0.305 0.000 0.992 110 V HN 1.037 nan 8.190 nan 0.000 0.428 111 A N 3.706 126.498 122.820 -0.047 0.000 2.454 111 A HA 1.024 5.344 4.320 -0.001 0.000 0.302 111 A C -0.544 177.070 177.584 0.049 0.000 1.079 111 A CA -0.360 51.697 52.037 0.034 0.000 0.731 111 A CB 1.990 21.033 19.000 0.072 0.000 1.299 111 A HN 1.467 nan 8.150 nan 0.000 0.413 112 A N 0.303 123.180 122.820 0.095 0.000 2.398 112 A HA 0.859 5.178 4.320 -0.001 0.000 0.301 112 A C -0.356 177.323 177.584 0.158 0.000 1.041 112 A CA 0.111 52.219 52.037 0.119 0.000 0.711 112 A CB 1.306 20.373 19.000 0.112 0.000 1.240 112 A HN 2.390 nan 8.150 nan 0.000 0.420 113 A N 1.191 124.105 122.820 0.157 0.000 2.355 113 A HA 0.670 4.990 4.320 -0.001 0.000 0.317 113 A C -1.474 176.236 177.584 0.210 0.000 1.094 113 A CA -0.440 51.705 52.037 0.179 0.000 0.764 113 A CB 0.923 19.995 19.000 0.119 0.000 1.230 113 A HN 1.465 nan 8.150 nan 0.000 0.448 114 Y N 2.858 123.210 120.300 0.086 0.000 2.369 114 Y HA 0.545 5.097 4.550 0.003 0.000 0.337 114 Y C -1.048 174.911 175.900 0.099 0.000 0.961 114 Y CA -1.041 57.103 58.100 0.073 0.000 1.186 114 Y CB 1.345 39.845 38.460 0.066 0.000 1.139 114 Y HN 0.371 nan 8.280 nan 0.000 0.494 115 V N 6.900 126.636 119.914 -0.296 0.000 2.293 115 V HA 0.185 4.304 4.120 -0.001 0.000 0.275 115 V C -0.184 175.661 176.094 -0.415 0.000 1.021 115 V CA -0.897 61.260 62.300 -0.238 0.000 0.815 115 V CB 0.887 32.742 31.823 0.053 0.000 1.025 115 V HN 0.714 nan 8.190 nan 0.000 0.448 116 D N 3.273 123.348 120.400 -0.542 0.000 2.362 116 D HA 0.178 4.817 4.640 -0.001 0.000 0.242 116 D C 1.438 177.636 176.300 -0.170 0.000 1.132 116 D CA -0.143 53.629 54.000 -0.379 0.000 0.907 116 D CB 1.081 41.751 40.800 -0.217 0.000 1.195 116 D HN 0.382 nan 8.370 nan 0.000 0.429 117 R N 1.808 122.243 120.500 -0.108 0.000 2.134 117 R HA -0.155 4.185 4.340 -0.001 0.000 0.248 117 R C -0.683 175.531 176.300 -0.144 0.000 1.143 117 R CA 1.813 57.863 56.100 -0.084 0.000 0.957 117 R CB -1.162 29.105 30.300 -0.055 0.000 0.867 117 R HN 0.559 nan 8.270 nan 0.000 0.441 118 P HA -0.110 nan 4.420 nan 0.000 0.234 118 P C 0.107 177.172 177.300 -0.392 0.000 1.167 118 P CA 1.402 64.295 63.100 -0.344 0.000 0.763 118 P CB 0.148 31.588 31.700 -0.434 0.000 0.835 119 H N -1.586 117.449 119.070 -0.058 0.000 2.755 119 H HA 0.280 4.833 4.556 -0.004 0.000 0.273 119 H C 2.061 177.353 175.328 -0.059 0.000 1.055 119 H CA -0.374 55.640 56.048 -0.057 0.000 1.191 119 H CB 0.081 29.802 29.762 -0.069 0.000 1.536 119 H HN 0.138 nan 8.280 nan 0.000 0.529 120 I N 1.000 121.574 120.570 0.006 0.000 2.099 120 I HA -0.282 3.887 4.170 -0.001 0.000 0.239 120 I C 2.692 178.787 176.117 -0.037 0.000 1.066 120 I CA 1.426 62.703 61.300 -0.037 0.000 1.324 120 I CB -0.253 37.693 38.000 -0.090 0.000 1.037 120 I HN 0.166 nan 8.210 nan 0.000 0.401 121 A N 0.525 123.324 122.820 -0.034 0.000 1.908 121 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 121 A C 2.394 179.972 177.584 -0.011 0.000 1.181 121 A CA 2.114 54.134 52.037 -0.028 0.000 0.627 121 A CB -0.623 18.361 19.000 -0.026 0.000 0.818 121 A HN 0.376 nan 8.150 nan 0.000 0.445 122 K N -0.580 119.827 120.400 0.011 0.000 2.009 122 K HA -0.139 4.180 4.320 -0.001 0.000 0.210 122 K C 1.833 178.434 176.600 0.001 0.000 1.049 122 K CA 1.648 57.945 56.287 0.017 0.000 0.929 122 K CB -0.257 32.275 32.500 0.052 0.000 0.714 122 K HN 0.375 nan 8.250 nan 0.000 0.440 123 I N 1.352 121.924 120.570 0.003 0.000 2.226 123 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 123 I C 2.514 178.620 176.117 -0.018 0.000 1.100 123 I CA 1.420 62.713 61.300 -0.012 0.000 1.374 123 I CB -1.540 36.457 38.000 -0.005 0.000 1.057 123 I HN 0.231 nan 8.210 nan 0.000 0.413 124 A N 0.842 123.648 122.820 -0.024 0.000 1.933 124 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 124 A C 2.519 180.091 177.584 -0.020 0.000 1.175 124 A CA 1.683 53.703 52.037 -0.029 0.000 0.628 124 A CB -0.686 18.288 19.000 -0.042 0.000 0.814 124 A HN 0.405 nan 8.150 nan 0.000 0.444 125 A N -0.400 122.410 122.820 -0.017 0.000 2.070 125 A HA 0.039 4.359 4.320 -0.001 0.000 0.220 125 A C 1.880 179.457 177.584 -0.012 0.000 1.159 125 A CA 1.168 53.197 52.037 -0.013 0.000 0.656 125 A CB -0.539 18.455 19.000 -0.010 0.000 0.800 125 A HN 0.478 nan 8.150 nan 0.000 0.453 126 L N -0.792 120.422 121.223 -0.015 0.000 2.610 126 L HA 0.120 4.460 4.340 -0.001 0.000 0.232 126 L C 1.392 178.254 176.870 -0.012 0.000 1.149 126 L CA 0.439 55.269 54.840 -0.017 0.000 0.872 126 L CB -0.512 41.532 42.059 -0.025 0.000 0.992 126 L HN 0.562 nan 8.230 nan 0.000 0.447 127 G N 0.559 109.353 108.800 -0.010 0.000 2.368 127 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.290 127 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.290 127 G C 0.621 175.519 174.900 -0.003 0.000 1.098 127 G CA 0.314 45.411 45.100 -0.005 0.000 1.073 127 G HN 0.262 nan 8.290 nan 0.000 0.511 128 V N -2.835 117.076 119.914 -0.005 0.000 3.235 128 V HA 0.334 4.454 4.120 -0.001 0.000 0.259 128 V C 1.423 177.520 176.094 0.006 0.000 1.133 128 V CA 1.047 63.346 62.300 -0.000 0.000 1.128 128 V CB -0.188 31.633 31.823 -0.002 0.000 0.757 128 V HN 0.467 nan 8.190 nan 0.000 0.469 129 K N 1.606 122.008 120.400 0.002 0.000 2.436 129 K HA 0.085 4.404 4.320 -0.001 0.000 0.275 129 K C 0.213 176.820 176.600 0.012 0.000 0.999 129 K CA 0.748 57.039 56.287 0.007 0.000 0.980 129 K CB -0.032 32.470 32.500 0.003 0.000 0.919 129 K HN 0.326 nan 8.250 nan 0.000 0.484 130 D N 1.482 121.892 120.400 0.017 0.000 2.708 130 D HA -0.154 4.485 4.640 -0.001 0.000 0.236 130 D C 0.805 177.117 176.300 0.019 0.000 1.146 130 D CA 1.251 55.262 54.000 0.019 0.000 0.662 130 D CB -1.124 39.686 40.800 0.018 0.000 1.059 130 D HN 0.711 nan 8.370 nan 0.000 0.428 131 S N -0.730 114.982 115.700 0.020 0.000 2.462 131 S HA -0.225 4.244 4.470 -0.001 0.000 0.243 131 S C 1.608 176.222 174.600 0.023 0.000 1.003 131 S CA 0.997 59.210 58.200 0.021 0.000 0.970 131 S CB -0.015 63.199 63.200 0.024 0.000 0.762 131 S HN 0.464 nan 8.310 nan 0.000 0.510 132 K N 1.242 121.655 120.400 0.022 0.000 2.209 132 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 132 K C 2.379 178.992 176.600 0.020 0.000 1.048 132 K CA 1.449 57.749 56.287 0.021 0.000 0.940 132 K CB -0.217 32.296 32.500 0.021 0.000 0.729 132 K HN 0.599 nan 8.250 nan 0.000 0.451 133 Q N 0.607 120.420 119.800 0.020 0.000 2.311 133 Q HA 0.055 4.394 4.340 -0.001 0.000 0.203 133 Q C 0.256 176.269 176.000 0.021 0.000 0.954 133 Q CA 0.235 56.050 55.803 0.020 0.000 0.885 133 Q CB -0.016 28.734 28.738 0.019 0.000 0.963 133 Q HN 0.267 nan 8.270 nan 0.000 0.471 134 L N 3.284 124.520 121.223 0.022 0.000 2.455 134 L HA 0.024 4.363 4.340 -0.001 0.000 0.272 134 L C 0.301 177.189 176.870 0.030 0.000 1.174 134 L CA -0.628 54.227 54.840 0.025 0.000 0.869 134 L CB -0.039 42.035 42.059 0.026 0.000 1.130 134 L HN 0.234 nan 8.230 nan 0.000 0.474 135 N N 0.942 119.660 118.700 0.031 0.000 2.364 135 N HA 0.083 4.822 4.740 -0.001 0.000 0.264 135 N C 0.275 175.811 175.510 0.044 0.000 1.263 135 N CA -0.640 52.431 53.050 0.034 0.000 0.959 135 N CB 0.455 38.960 38.487 0.030 0.000 1.204 135 N HN 0.377 nan 8.380 nan 0.000 0.550 136 D N -0.543 119.886 120.400 0.047 0.000 2.117 136 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 136 D C 1.319 177.655 176.300 0.059 0.000 0.987 136 D CA 1.177 55.212 54.000 0.057 0.000 0.829 136 D CB -0.126 40.705 40.800 0.051 0.000 0.961 136 D HN 0.550 nan 8.370 nan 0.000 0.460 137 E N 0.655 120.883 120.200 0.045 0.000 2.110 137 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 137 E C 2.055 178.684 176.600 0.049 0.000 0.988 137 E CA 0.804 57.230 56.400 0.044 0.000 0.804 137 E CB -0.294 29.424 29.700 0.031 0.000 0.745 137 E HN 0.254 nan 8.360 nan 0.000 0.458 138 A N 1.199 124.045 122.820 0.043 0.000 1.929 138 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 138 A C 2.170 179.783 177.584 0.048 0.000 1.176 138 A CA 0.736 52.796 52.037 0.037 0.000 0.628 138 A CB -0.299 18.718 19.000 0.029 0.000 0.816 138 A HN 0.104 nan 8.150 nan 0.000 0.444 139 I N 0.287 120.899 120.570 0.070 0.000 2.179 139 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 139 I C 2.079 178.292 176.117 0.160 0.000 1.088 139 I CA 1.588 62.950 61.300 0.102 0.000 1.357 139 I CB -1.200 36.877 38.000 0.129 0.000 1.051 139 I HN 0.369 nan 8.210 nan 0.000 0.409 140 K N 0.135 120.652 120.400 0.195 0.000 2.280 140 K HA -0.198 4.122 4.320 -0.001 0.000 0.202 140 K C 2.147 178.827 176.600 0.134 0.000 1.047 140 K CA 0.880 57.336 56.287 0.281 0.000 0.942 140 K CB -0.044 32.568 32.500 0.188 0.000 0.739 140 K HN 0.116 nan 8.250 nan 0.000 0.457 141 R N 1.334 121.872 120.500 0.065 0.000 2.090 141 R HA 0.092 4.431 4.340 -0.001 0.000 0.219 141 R C 1.754 178.040 176.300 -0.024 0.000 1.100 141 R CA 1.025 57.136 56.100 0.018 0.000 0.991 141 R CB -0.198 30.113 30.300 0.019 0.000 0.893 141 R HN 0.075 nan 8.270 nan 0.000 0.443 142 I N 0.548 121.103 120.570 -0.026 0.000 2.339 142 I HA 0.011 4.181 4.170 -0.001 0.000 0.245 142 I C 2.316 178.362 176.117 -0.118 0.000 1.096 142 I CA 0.864 62.132 61.300 -0.054 0.000 1.408 142 I CB -0.481 37.502 38.000 -0.028 0.000 1.092 142 I HN 0.274 nan 8.210 nan 0.000 0.423 143 A N 2.338 125.063 122.820 -0.159 0.000 1.869 143 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 143 A C 0.208 177.541 177.584 -0.419 0.000 1.203 143 A CA 2.421 54.269 52.037 -0.314 0.000 0.638 143 A CB -2.269 16.452 19.000 -0.466 0.000 0.831 143 A HN 0.297 nan 8.150 nan 0.000 0.450 144 P HA -0.188 nan 4.420 nan 0.000 0.216 144 P C 1.581 178.761 177.300 -0.201 0.000 1.150 144 P CA 2.125 65.017 63.100 -0.346 0.000 0.837 144 P CB -0.236 31.315 31.700 -0.249 0.000 0.786 145 A N 0.053 122.781 122.820 -0.155 0.000 1.902 145 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 145 A C 2.421 179.936 177.584 -0.114 0.000 1.181 145 A CA 1.482 53.456 52.037 -0.105 0.000 0.623 145 A CB -1.529 17.425 19.000 -0.077 0.000 0.818 145 A HN 0.126 nan 8.150 nan 0.000 0.443 146 I N -0.722 119.764 120.570 -0.140 0.000 2.179 146 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 146 I C 2.683 178.704 176.117 -0.160 0.000 1.088 146 I CA 1.671 62.890 61.300 -0.136 0.000 1.357 146 I CB -0.382 37.533 38.000 -0.141 0.000 1.051 146 I HN 0.334 nan 8.210 nan 0.000 0.409 147 M N -0.032 119.421 119.600 -0.245 0.000 2.202 147 M HA -0.236 4.243 4.480 -0.001 0.000 0.262 147 M C 2.212 178.487 176.300 -0.041 0.000 1.063 147 M CA 1.648 56.791 55.300 -0.263 0.000 1.097 147 M CB -0.497 31.887 32.600 -0.361 0.000 1.382 147 M HN 0.276 nan 8.290 nan 0.000 0.413 148 E N -0.255 119.902 120.200 -0.072 0.000 2.358 148 E HA -0.101 4.248 4.350 -0.001 0.000 0.195 148 E C 1.176 177.741 176.600 -0.059 0.000 1.010 148 E CA 1.187 57.562 56.400 -0.042 0.000 0.856 148 E CB 0.259 29.927 29.700 -0.052 0.000 0.795 148 E HN 0.408 nan 8.360 nan 0.000 0.504 149 T N -0.275 114.224 114.554 -0.091 0.000 3.033 149 T HA 0.165 4.514 4.350 -0.001 0.000 0.248 149 T C 0.325 174.886 174.700 -0.232 0.000 1.040 149 T CA 0.090 62.094 62.100 -0.159 0.000 1.133 149 T CB 0.910 69.689 68.868 -0.149 0.000 0.895 149 T HN -0.095 nan 8.240 nan 0.000 0.465 150 V N 3.192 123.037 119.914 -0.115 0.000 2.914 150 V HA 0.462 4.582 4.120 -0.001 0.000 0.314 150 V C -2.429 173.732 176.094 0.110 0.000 1.084 150 V CA -2.366 59.900 62.300 -0.057 0.000 0.963 150 V CB 2.519 34.317 31.823 -0.042 0.000 1.025 150 V HN 0.103 nan 8.190 nan 0.000 0.432 151 P HA 0.324 nan 4.420 nan 0.000 0.275 151 P C -1.469 175.979 177.300 0.247 0.000 1.227 151 P CA 0.322 63.531 63.100 0.181 0.000 0.781 151 P CB 0.623 32.429 31.700 0.177 0.000 0.906 152 H N 0.075 119.184 119.070 0.064 0.000 2.990 152 H HA 0.804 5.362 4.556 0.003 0.000 0.336 152 H C -1.959 173.399 175.328 0.049 0.000 1.306 152 H CA -1.229 54.856 56.048 0.062 0.000 1.118 152 H CB 1.311 31.099 29.762 0.043 0.000 1.856 152 H HN 0.573 nan 8.280 nan 0.000 0.538 153 A N 0.800 123.659 122.820 0.066 0.000 2.556 153 A HA 0.688 5.007 4.320 -0.001 0.000 0.294 153 A C -1.363 176.277 177.584 0.092 0.000 1.091 153 A CA -0.510 51.531 52.037 0.007 0.000 0.704 153 A CB 2.041 21.047 19.000 0.011 0.000 1.300 153 A HN 0.459 nan 8.150 nan 0.000 0.406 154 V N 0.382 120.337 119.914 0.068 0.000 2.932 154 V HA 0.696 4.815 4.120 -0.001 0.000 0.307 154 V C -0.615 175.506 176.094 0.044 0.000 1.147 154 V CA -0.457 61.888 62.300 0.076 0.000 0.951 154 V CB 2.468 34.363 31.823 0.120 0.000 1.031 154 V HN 0.963 nan 8.190 nan 0.000 0.426 155 T N 3.033 117.605 114.554 0.031 0.000 2.847 155 T HA 0.537 4.887 4.350 -0.001 0.000 0.291 155 T C -0.648 174.066 174.700 0.024 0.000 0.998 155 T CA -0.394 61.722 62.100 0.027 0.000 0.967 155 T CB 1.538 70.426 68.868 0.033 0.000 0.954 155 T HN 0.365 nan 8.240 nan 0.000 0.441 156 V N 4.806 124.730 119.914 0.017 0.000 2.370 156 V HA 0.394 4.513 4.120 -0.001 0.000 0.279 156 V C 0.090 176.170 176.094 -0.022 0.000 1.029 156 V CA -0.839 61.466 62.300 0.009 0.000 0.870 156 V CB 1.497 33.320 31.823 -0.001 0.000 0.984 156 V HN 0.743 nan 8.190 nan 0.000 0.451 157 L N 5.233 126.445 121.223 -0.018 0.000 2.270 157 L HA 0.403 4.742 4.340 -0.001 0.000 0.286 157 L C 0.018 176.841 176.870 -0.079 0.000 1.059 157 L CA -0.349 54.441 54.840 -0.083 0.000 0.839 157 L CB 0.529 42.572 42.059 -0.027 0.000 1.221 157 L HN 0.665 nan 8.230 nan 0.000 0.431 158 D N 2.962 123.289 120.400 -0.121 0.000 2.361 158 D HA -0.015 4.625 4.640 -0.001 0.000 0.239 158 D C 0.923 177.159 176.300 -0.108 0.000 1.200 158 D CA -0.212 53.721 54.000 -0.112 0.000 0.915 158 D CB 0.879 41.611 40.800 -0.114 0.000 1.170 158 D HN 0.489 nan 8.370 nan 0.000 0.444 159 N N 0.810 119.441 118.700 -0.115 0.000 2.104 159 N HA -0.104 4.636 4.740 -0.001 0.000 0.190 159 N C -1.100 174.379 175.510 -0.052 0.000 1.024 159 N CA 1.192 54.179 53.050 -0.104 0.000 0.853 159 N CB -0.841 37.555 38.487 -0.151 0.000 1.008 159 N HN 0.445 nan 8.380 nan 0.000 0.424 160 P HA -0.152 nan 4.420 nan 0.000 0.216 160 P C 1.532 178.762 177.300 -0.116 0.000 1.153 160 P CA 1.434 64.490 63.100 -0.073 0.000 0.848 160 P CB 0.036 31.692 31.700 -0.074 0.000 0.787 161 Q N -1.080 118.598 119.800 -0.203 0.000 2.123 161 Q HA -0.186 4.153 4.340 -0.001 0.000 0.199 161 Q C 2.383 178.066 176.000 -0.528 0.000 0.966 161 Q CA 0.946 56.497 55.803 -0.419 0.000 0.845 161 Q CB -0.616 27.788 28.738 -0.556 0.000 0.907 161 Q HN 0.109 nan 8.270 nan 0.000 0.439 162 Y N 1.416 121.459 120.300 -0.428 0.000 2.097 162 Y HA -0.299 4.250 4.550 -0.001 0.000 0.282 162 Y C 1.890 177.709 175.900 -0.135 0.000 1.152 162 Y CA 2.193 60.131 58.100 -0.270 0.000 1.136 162 Y CB -0.229 38.136 38.460 -0.159 0.000 0.975 162 Y HN 0.244 nan 8.280 nan 0.000 0.498 163 N N 0.397 119.183 118.700 0.143 0.000 2.149 163 N HA -0.201 4.539 4.740 -0.001 0.000 0.188 163 N C 1.986 177.495 175.510 -0.002 0.000 1.019 163 N CA 1.500 54.609 53.050 0.098 0.000 0.857 163 N CB -0.504 38.041 38.487 0.098 0.000 0.997 163 N HN 0.446 nan 8.380 nan 0.000 0.426 164 R N -0.334 120.144 120.500 -0.036 0.000 2.066 164 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 164 R C 1.782 178.149 176.300 0.112 0.000 1.131 164 R CA 1.152 57.260 56.100 0.012 0.000 0.955 164 R CB -0.139 30.151 30.300 -0.017 0.000 0.851 164 R HN 0.199 nan 8.270 nan 0.000 0.432 165 W N 1.183 122.401 121.300 -0.137 0.000 2.381 165 W HA -0.120 4.539 4.660 -0.002 0.000 0.301 165 W C 2.342 178.723 176.519 -0.230 0.000 1.205 165 W CA 0.452 57.690 57.345 -0.179 0.000 1.285 165 W CB -1.015 28.314 29.460 -0.219 0.000 1.133 165 W HN 0.256 nan 8.180 nan 0.000 0.521 166 Q N 1.311 121.055 119.800 -0.094 0.000 2.020 166 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 166 Q C 2.252 178.185 176.000 -0.111 0.000 0.982 166 Q CA 2.237 57.901 55.803 -0.232 0.000 0.838 166 Q CB -0.409 28.056 28.738 -0.455 0.000 0.899 166 Q HN 0.492 nan 8.270 nan 0.000 0.423 167 R N -0.712 119.760 120.500 -0.046 0.000 2.237 167 R HA 0.054 4.394 4.340 -0.001 0.000 0.219 167 R C 1.824 178.126 176.300 0.002 0.000 1.080 167 R CA 1.418 57.515 56.100 -0.004 0.000 0.995 167 R CB -0.197 30.116 30.300 0.022 0.000 0.875 167 R HN -0.041 nan 8.270 nan 0.000 0.462 168 S N -0.214 115.489 115.700 0.005 0.000 2.527 168 S HA 0.176 4.645 4.470 -0.001 0.000 0.222 168 S C 1.165 175.752 174.600 -0.022 0.000 0.985 168 S CA 0.591 58.794 58.200 0.004 0.000 0.921 168 S CB 0.754 63.969 63.200 0.026 0.000 0.772 168 S HN 0.774 nan 8.310 nan 0.000 0.529 169 G N 1.203 109.981 108.800 -0.037 0.000 2.168 169 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.197 169 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.197 169 G C -0.007 174.849 174.900 -0.073 0.000 0.997 169 G CA -0.136 44.938 45.100 -0.043 0.000 0.658 169 G HN 0.433 nan 8.290 nan 0.000 0.513 170 M N 2.950 122.485 119.600 -0.108 0.000 2.077 170 M HA 0.414 4.893 4.480 -0.001 0.000 0.348 170 M C -2.007 174.198 176.300 -0.159 0.000 1.252 170 M CA -2.031 53.169 55.300 -0.167 0.000 1.096 170 M CB 1.206 33.663 32.600 -0.238 0.000 1.568 170 M HN 0.068 nan 8.290 nan 0.000 0.456 171 P HA 0.070 nan 4.420 nan 0.000 0.274 171 P C -0.355 176.899 177.300 -0.077 0.000 1.246 171 P CA -0.082 62.973 63.100 -0.076 0.000 0.795 171 P CB 0.709 32.403 31.700 -0.011 0.000 1.006 172 Q N 0.105 119.922 119.800 0.028 0.000 2.112 172 Q HA -0.164 4.175 4.340 -0.001 0.000 0.206 172 Q C 2.004 178.043 176.000 0.065 0.000 0.987 172 Q CA 2.825 58.682 55.803 0.092 0.000 0.858 172 Q CB -0.781 28.087 28.738 0.216 0.000 0.905 172 Q HN 0.678 nan 8.270 nan 0.000 0.420 173 T N -0.751 113.855 114.554 0.087 0.000 2.665 173 T HA -0.229 4.121 4.350 -0.001 0.000 0.268 173 T C 1.749 176.445 174.700 -0.007 0.000 1.035 173 T CA 1.583 63.793 62.100 0.183 0.000 1.151 173 T CB -0.221 68.821 68.868 0.291 0.000 0.862 173 T HN 0.201 nan 8.240 nan 0.000 0.438 174 K N 0.570 120.686 120.400 -0.474 0.000 2.097 174 K HA 0.068 4.388 4.320 -0.001 0.000 0.205 174 K C 2.528 178.912 176.600 -0.360 0.000 1.050 174 K CA 0.949 56.681 56.287 -0.926 0.000 0.938 174 K CB -0.282 31.544 32.500 -1.124 0.000 0.718 174 K HN 0.403 nan 8.250 nan 0.000 0.442 175 M N 0.570 120.066 119.600 -0.173 0.000 2.067 175 M HA -0.200 4.279 4.480 -0.001 0.000 0.260 175 M C 2.023 178.374 176.300 0.084 0.000 1.069 175 M CA 1.883 57.193 55.300 0.017 0.000 1.117 175 M CB -0.277 32.416 32.600 0.155 0.000 1.334 175 M HN 0.029 nan 8.290 nan 0.000 0.407 176 K N 0.582 121.017 120.400 0.058 0.000 2.063 176 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 176 K C 2.131 178.876 176.600 0.242 0.000 1.048 176 K CA 1.582 57.871 56.287 0.003 0.000 0.928 176 K CB -0.434 31.829 32.500 -0.395 0.000 0.713 176 K HN 0.319 nan 8.250 nan 0.000 0.442 177 A N 1.470 124.521 122.820 0.386 0.000 1.883 177 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 177 A C 2.167 179.881 177.584 0.217 0.000 1.186 177 A CA 1.413 53.747 52.037 0.495 0.000 0.624 177 A CB -0.764 18.396 19.000 0.267 0.000 0.822 177 A HN 0.169 nan 8.150 nan 0.000 0.444 178 L N -0.689 120.572 121.223 0.064 0.000 2.017 178 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 178 L C 2.617 179.556 176.870 0.115 0.000 1.073 178 L CA 1.188 56.036 54.840 0.013 0.000 0.745 178 L CB -0.629 41.353 42.059 -0.128 0.000 0.894 178 L HN 0.381 nan 8.230 nan 0.000 0.432 179 L N -1.239 120.079 121.223 0.160 0.000 2.046 179 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 179 L C 2.571 179.497 176.870 0.093 0.000 1.077 179 L CA 1.276 56.192 54.840 0.127 0.000 0.747 179 L CB -0.733 41.377 42.059 0.085 0.000 0.896 179 L HN 0.281 nan 8.230 nan 0.000 0.432 180 H N -0.638 118.527 119.070 0.158 0.000 2.321 180 H HA -0.165 4.390 4.556 -0.002 0.000 0.300 180 H C 2.253 177.704 175.328 0.205 0.000 1.087 180 H CA 1.948 58.117 56.048 0.202 0.000 1.319 180 H CB -0.078 29.886 29.762 0.337 0.000 1.379 180 H HN 0.288 nan 8.280 nan 0.000 0.501 181 N N 0.935 119.836 118.700 0.336 0.000 2.069 181 N HA -0.192 4.547 4.740 -0.001 0.000 0.191 181 N C 1.718 177.313 175.510 0.142 0.000 1.031 181 N CA 1.173 54.352 53.050 0.214 0.000 0.852 181 N CB 0.073 38.615 38.487 0.091 0.000 1.018 181 N HN 0.326 nan 8.380 nan 0.000 0.423 182 R N -0.361 120.208 120.500 0.114 0.000 2.115 182 R HA -0.011 4.329 4.340 -0.001 0.000 0.230 182 R C 2.160 178.506 176.300 0.076 0.000 1.111 182 R CA 1.555 57.706 56.100 0.086 0.000 0.976 182 R CB -0.283 30.069 30.300 0.086 0.000 0.870 182 R HN 0.268 nan 8.270 nan 0.000 0.445 183 T N 1.403 116.002 114.554 0.076 0.000 2.857 183 T HA -0.008 4.341 4.350 -0.001 0.000 0.266 183 T C 1.845 176.588 174.700 0.072 0.000 1.048 183 T CA 0.798 62.931 62.100 0.055 0.000 1.139 183 T CB -0.024 68.855 68.868 0.018 0.000 0.874 183 T HN 0.112 nan 8.240 nan 0.000 0.455 184 L N 0.643 121.930 121.223 0.106 0.000 2.093 184 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 184 L C 2.640 179.557 176.870 0.078 0.000 1.085 184 L CA 0.782 55.688 54.840 0.111 0.000 0.755 184 L CB -0.629 41.526 42.059 0.159 0.000 0.904 184 L HN 0.136 nan 8.230 nan 0.000 0.435 185 V N 0.060 120.020 119.914 0.076 0.000 2.295 185 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 185 V C 2.506 178.620 176.094 0.032 0.000 1.049 185 V CA 1.779 64.112 62.300 0.054 0.000 1.024 185 V CB -0.482 31.372 31.823 0.053 0.000 0.648 185 V HN 0.422 nan 8.190 nan 0.000 0.447 186 K N -0.595 119.824 120.400 0.032 0.000 2.057 186 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 186 K C 2.091 178.692 176.600 0.002 0.000 1.049 186 K CA 1.464 57.760 56.287 0.015 0.000 0.931 186 K CB -0.371 32.138 32.500 0.015 0.000 0.714 186 K HN 0.258 nan 8.250 nan 0.000 0.440 187 L N 0.946 122.176 121.223 0.012 0.000 2.093 187 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 187 L C 2.014 178.862 176.870 -0.037 0.000 1.085 187 L CA 1.325 56.164 54.840 -0.001 0.000 0.755 187 L CB -0.240 41.840 42.059 0.036 0.000 0.904 187 L HN -0.107 nan 8.230 nan 0.000 0.435 188 V N -0.037 119.862 119.914 -0.026 0.000 2.255 188 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 188 V C 2.257 178.320 176.094 -0.052 0.000 1.051 188 V CA 2.079 64.348 62.300 -0.051 0.000 1.018 188 V CB -0.745 31.070 31.823 -0.013 0.000 0.641 188 V HN 0.446 nan 8.190 nan 0.000 0.445 189 D N 0.326 120.710 120.400 -0.026 0.000 2.144 189 D HA -0.108 4.531 4.640 -0.001 0.000 0.199 189 D C 2.206 178.488 176.300 -0.030 0.000 0.984 189 D CA 1.588 55.574 54.000 -0.023 0.000 0.834 189 D CB -0.350 40.445 40.800 -0.009 0.000 0.955 189 D HN 0.450 nan 8.370 nan 0.000 0.465 190 A N 1.298 124.098 122.820 -0.033 0.000 1.933 190 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 190 A C 2.252 179.812 177.584 -0.040 0.000 1.175 190 A CA 1.178 53.195 52.037 -0.033 0.000 0.628 190 A CB -0.753 18.226 19.000 -0.035 0.000 0.814 190 A HN 0.439 nan 8.150 nan 0.000 0.444 191 I N -3.312 117.212 120.570 -0.076 0.000 3.578 191 I HA 0.414 4.584 4.170 -0.001 0.000 0.295 191 I C 1.078 177.140 176.117 -0.092 0.000 1.280 191 I CA 0.010 61.247 61.300 -0.104 0.000 1.347 191 I CB -0.431 37.399 38.000 -0.284 0.000 1.051 191 I HN 0.169 nan 8.210 nan 0.000 0.460 192 A N 2.628 125.406 122.820 -0.070 0.000 2.466 192 A HA 0.268 4.588 4.320 -0.001 0.000 0.238 192 A C -1.132 176.437 177.584 -0.024 0.000 1.074 192 A CA -0.657 51.352 52.037 -0.048 0.000 0.774 192 A CB -0.553 18.427 19.000 -0.033 0.000 1.015 192 A HN 0.256 nan 8.150 nan 0.000 0.498 193 P HA 0.107 nan 4.420 nan 0.000 0.234 193 P C 0.367 177.656 177.300 -0.019 0.000 1.167 193 P CA 1.010 64.103 63.100 -0.013 0.000 0.763 193 P CB -0.037 31.662 31.700 -0.001 0.000 0.835 194 A N 0.499 123.303 122.820 -0.027 0.000 2.483 194 A HA 0.151 4.470 4.320 -0.001 0.000 0.238 194 A C 0.200 177.731 177.584 -0.088 0.000 1.070 194 A CA 0.295 52.314 52.037 -0.031 0.000 0.770 194 A CB -0.018 18.974 19.000 -0.013 0.000 1.008 194 A HN 0.100 nan 8.150 nan 0.000 0.497 195 E N 1.687 121.855 120.200 -0.055 0.000 2.248 195 E HA 0.426 4.776 4.350 -0.001 0.000 0.267 195 E C -2.594 173.989 176.600 -0.028 0.000 0.877 195 E CA -1.850 54.511 56.400 -0.065 0.000 0.759 195 E CB 2.039 31.729 29.700 -0.017 0.000 1.182 195 E HN 0.610 nan 8.360 nan 0.000 0.418 196 P HA 0.089 nan 4.420 nan 0.000 0.275 196 P C -0.251 177.112 177.300 0.104 0.000 1.227 196 P CA 0.016 63.176 63.100 0.101 0.000 0.781 196 P CB 1.149 32.894 31.700 0.075 0.000 0.906 197 E N 0.820 121.097 120.200 0.127 0.000 2.274 197 E HA 0.104 4.454 4.350 -0.001 0.000 0.194 197 E C 0.556 177.212 176.600 0.094 0.000 0.996 197 E CA 0.628 57.083 56.400 0.091 0.000 0.840 197 E CB 0.146 29.892 29.700 0.076 0.000 0.772 197 E HN 0.602 nan 8.360 nan 0.000 0.491 198 A N 0.576 123.447 122.820 0.084 0.000 2.604 198 A HA 0.614 4.934 4.320 -0.001 0.000 0.295 198 A C -1.443 176.198 177.584 0.094 0.000 1.067 198 A CA -0.682 51.417 52.037 0.103 0.000 0.683 198 A CB 1.254 20.214 19.000 -0.067 0.000 1.281 198 A HN 0.064 nan 8.150 nan 0.000 0.407 199 I N 1.894 122.580 120.570 0.194 0.000 2.439 199 I HA 0.396 4.566 4.170 -0.001 0.000 0.285 199 I C -1.089 175.133 176.117 0.174 0.000 1.021 199 I CA -0.192 61.196 61.300 0.146 0.000 1.091 199 I CB 1.599 39.685 38.000 0.143 0.000 1.242 199 I HN 0.478 nan 8.210 nan 0.000 0.439 200 I N 7.182 127.802 120.570 0.083 0.000 2.355 200 I HA 0.436 4.606 4.170 -0.001 0.000 0.288 200 I C -0.320 175.836 176.117 0.065 0.000 0.999 200 I CA -0.428 60.914 61.300 0.071 0.000 1.163 200 I CB 1.466 39.471 38.000 0.008 0.000 1.316 200 I HN 0.370 nan 8.210 nan 0.000 0.454 201 I N 4.803 125.388 120.570 0.024 0.000 2.336 201 I HA 0.162 4.331 4.170 -0.001 0.000 0.292 201 I C -0.043 176.058 176.117 -0.026 0.000 0.991 201 I CA -0.560 60.727 61.300 -0.021 0.000 1.227 201 I CB 1.384 39.254 38.000 -0.217 0.000 1.366 201 I HN 0.530 nan 8.210 nan 0.000 0.466 202 D N 6.651 127.083 120.400 0.053 0.000 2.349 202 D HA -0.060 4.580 4.640 -0.001 0.000 0.266 202 D C 0.361 176.697 176.300 0.060 0.000 1.293 202 D CA 0.143 54.185 54.000 0.069 0.000 0.926 202 D CB 0.519 41.390 40.800 0.120 0.000 1.090 202 D HN 0.451 nan 8.370 nan 0.000 0.502 203 E N 3.194 123.380 120.200 -0.024 0.000 2.558 203 E HA -0.085 4.265 4.350 -0.001 0.000 0.255 203 E C -0.049 176.561 176.600 0.016 0.000 0.968 203 E CA 0.246 56.576 56.400 -0.116 0.000 0.939 203 E CB 0.213 29.849 29.700 -0.107 0.000 0.921 203 E HN 0.639 nan 8.360 nan 0.000 0.477 204 F N 3.710 123.605 119.950 -0.092 0.000 2.856 204 F HA 0.290 4.816 4.527 -0.002 0.000 0.338 204 F C -1.051 174.754 175.800 0.008 0.000 1.100 204 F CA -0.805 57.179 58.000 -0.026 0.000 1.150 204 F CB 0.287 39.280 39.000 -0.011 0.000 1.101 204 F HN 0.242 nan 8.300 nan 0.000 0.548 205 L N -1.925 119.067 121.223 -0.385 0.000 2.921 205 L HA 0.427 4.766 4.340 -0.001 0.000 0.261 205 L C -1.049 175.667 176.870 -0.258 0.000 0.984 205 L CA -1.999 52.705 54.840 -0.226 0.000 0.951 205 L CB 0.895 42.884 42.059 -0.117 0.000 1.495 205 L HN -0.060 nan 8.230 nan 0.000 0.414 206 K N 1.274 121.598 120.400 -0.128 0.000 2.484 206 K HA 0.096 4.416 4.320 -0.001 0.000 0.280 206 K C 0.995 177.541 176.600 -0.090 0.000 1.013 206 K CA 0.256 56.484 56.287 -0.097 0.000 1.029 206 K CB 0.754 33.222 32.500 -0.053 0.000 0.902 206 K HN 0.699 nan 8.250 nan 0.000 0.481 207 R N 2.388 122.852 120.500 -0.061 0.000 2.133 207 R HA -0.296 4.044 4.340 -0.001 0.000 0.245 207 R C 1.557 177.960 176.300 0.173 0.000 1.137 207 R CA 2.422 58.548 56.100 0.043 0.000 0.947 207 R CB -0.209 30.154 30.300 0.104 0.000 0.865 207 R HN 0.768 nan 8.270 nan 0.000 0.437 208 D N -0.329 120.130 120.400 0.099 0.000 2.116 208 D HA -0.136 4.504 4.640 -0.001 0.000 0.193 208 D C 1.704 178.014 176.300 0.016 0.000 0.998 208 D CA 1.964 56.011 54.000 0.078 0.000 0.836 208 D CB -0.178 40.627 40.800 0.009 0.000 0.951 208 D HN 0.232 nan 8.370 nan 0.000 0.449 209 S N -1.127 114.535 115.700 -0.063 0.000 2.383 209 S HA -0.132 4.337 4.470 -0.001 0.000 0.227 209 S C 1.684 176.145 174.600 -0.232 0.000 1.026 209 S CA 0.644 58.713 58.200 -0.220 0.000 0.981 209 S CB -0.481 62.597 63.200 -0.202 0.000 0.818 209 S HN 0.417 nan 8.310 nan 0.000 0.472 210 Y N 1.834 122.007 120.300 -0.212 0.000 2.070 210 Y HA -0.210 4.340 4.550 0.000 0.000 0.280 210 Y C 1.734 177.514 175.900 -0.200 0.000 1.148 210 Y CA 1.435 59.393 58.100 -0.236 0.000 1.125 210 Y CB -0.772 37.392 38.460 -0.493 0.000 0.975 210 Y HN 0.236 nan 8.280 nan 0.000 0.492 211 F N 0.019 119.902 119.950 -0.111 0.000 2.293 211 F HA -0.100 4.426 4.527 -0.001 0.000 0.300 211 F C 2.715 178.423 175.800 -0.153 0.000 1.086 211 F CA 1.429 59.324 58.000 -0.176 0.000 1.375 211 F CB -0.428 38.549 39.000 -0.039 0.000 1.045 211 F HN -0.017 nan 8.300 nan 0.000 0.516 212 R N -0.058 120.435 120.500 -0.011 0.000 2.096 212 R HA -0.189 4.150 4.340 -0.001 0.000 0.235 212 R C 1.961 178.226 176.300 -0.060 0.000 1.127 212 R CA 1.555 57.608 56.100 -0.078 0.000 0.968 212 R CB -0.748 29.439 30.300 -0.188 0.000 0.861 212 R HN 0.337 nan 8.270 nan 0.000 0.440 213 Y N 0.235 120.477 120.300 -0.097 0.000 2.421 213 Y HA -0.106 4.443 4.550 -0.001 0.000 0.292 213 Y C 1.810 177.616 175.900 -0.155 0.000 1.136 213 Y CA 0.314 58.340 58.100 -0.124 0.000 1.255 213 Y CB 0.235 38.618 38.460 -0.127 0.000 0.991 213 Y HN 0.067 nan 8.280 nan 0.000 0.552 214 L N -0.680 120.527 121.223 -0.026 0.000 2.607 214 L HA -0.005 4.335 4.340 -0.001 0.000 0.228 214 L C 2.278 179.141 176.870 -0.012 0.000 1.123 214 L CA 0.344 55.147 54.840 -0.063 0.000 0.890 214 L CB -0.315 41.661 42.059 -0.138 0.000 1.103 214 L HN 0.158 nan 8.230 nan 0.000 0.468 215 S N -0.558 115.145 115.700 0.004 0.000 2.423 215 S HA -0.241 4.229 4.470 -0.001 0.000 0.238 215 S C 1.185 175.782 174.600 -0.006 0.000 1.028 215 S CA 1.844 60.047 58.200 0.004 0.000 1.000 215 S CB -0.287 62.913 63.200 -0.000 0.000 0.797 215 S HN 0.420 nan 8.310 nan 0.000 0.487 216 D N 0.966 121.355 120.400 -0.017 0.000 2.350 216 D HA 0.196 4.836 4.640 -0.001 0.000 0.213 216 D C 0.290 176.574 176.300 -0.027 0.000 1.031 216 D CA 0.109 54.093 54.000 -0.025 0.000 0.861 216 D CB 0.022 40.798 40.800 -0.040 0.000 0.926 216 D HN 0.395 nan 8.370 nan 0.000 0.520 217 E N 1.135 121.320 120.200 -0.024 0.000 2.413 217 E HA -0.033 4.317 4.350 -0.001 0.000 0.263 217 E C 0.665 177.264 176.600 -0.002 0.000 1.015 217 E CA 0.234 56.624 56.400 -0.017 0.000 0.916 217 E CB 0.855 30.547 29.700 -0.013 0.000 0.947 217 E HN 0.174 nan 8.360 nan 0.000 0.440 218 D N 1.983 122.384 120.400 0.002 0.000 2.149 218 D HA -0.074 4.566 4.640 -0.001 0.000 0.201 218 D C 0.198 176.506 176.300 0.014 0.000 0.972 218 D CA 1.220 55.224 54.000 0.007 0.000 0.835 218 D CB 0.388 41.193 40.800 0.008 0.000 0.966 218 D HN 0.216 nan 8.370 nan 0.000 0.476 219 R N 0.129 120.642 120.500 0.021 0.000 2.575 219 R HA 0.615 4.955 4.340 -0.001 0.000 0.293 219 R C -0.640 175.688 176.300 0.047 0.000 0.983 219 R CA -0.463 55.656 56.100 0.031 0.000 0.887 219 R CB 2.423 32.742 30.300 0.032 0.000 1.184 219 R HN -0.104 nan 8.270 nan 0.000 0.445 220 I N 3.955 124.563 120.570 0.063 0.000 2.466 220 I HA 0.332 4.501 4.170 -0.001 0.000 0.289 220 I C -0.268 175.931 176.117 0.136 0.000 1.026 220 I CA -0.999 60.363 61.300 0.103 0.000 1.078 220 I CB 1.985 40.058 38.000 0.122 0.000 1.249 220 I HN 0.373 nan 8.210 nan 0.000 0.429 221 I N 6.614 127.289 120.570 0.176 0.000 2.322 221 I HA 0.258 4.427 4.170 -0.001 0.000 0.292 221 I C 0.900 177.201 176.117 0.307 0.000 1.060 221 I CA 0.522 61.934 61.300 0.188 0.000 1.309 221 I CB 0.667 38.772 38.000 0.174 0.000 1.415 221 I HN 0.787 nan 8.210 nan 0.000 0.492 222 R N 3.296 123.933 120.500 0.230 0.000 2.428 222 R HA 0.059 4.399 4.340 -0.001 0.000 0.193 222 R C 1.075 177.430 176.300 0.092 0.000 0.852 222 R CA 0.017 56.255 56.100 0.230 0.000 1.055 222 R CB 0.485 30.786 30.300 0.002 0.000 1.343 222 R HN 0.484 nan 8.270 nan 0.000 0.655 223 E N 1.297 121.524 120.200 0.045 0.000 2.359 223 E HA -0.275 4.075 4.350 -0.001 0.000 0.220 223 E C 0.391 176.989 176.600 -0.004 0.000 0.833 223 E CA 1.945 58.352 56.400 0.013 0.000 0.939 223 E CB -0.235 29.483 29.700 0.029 0.000 0.992 223 E HN 0.225 nan 8.360 nan 0.000 0.538 224 R N 0.241 120.755 120.500 0.024 0.000 4.394 224 R HA 0.279 4.618 4.340 -0.001 0.000 0.257 224 R C -0.947 175.359 176.300 0.010 0.000 1.727 224 R CA -0.224 55.879 56.100 0.004 0.000 1.497 224 R CB 0.150 30.514 30.300 0.105 0.000 1.406 224 R HN -0.047 nan 8.270 nan 0.000 0.745 225 V N 2.043 121.946 119.914 -0.019 0.000 2.461 225 V HA 0.111 4.230 4.120 -0.001 0.000 0.275 225 V C 0.337 176.365 176.094 -0.109 0.000 1.047 225 V CA -0.385 61.952 62.300 0.062 0.000 0.955 225 V CB 0.773 32.725 31.823 0.216 0.000 0.988 225 V HN 0.523 nan 8.190 nan 0.000 0.471 226 H N 2.993 122.086 119.070 0.037 0.000 2.646 226 H HA 0.305 4.862 4.556 0.001 0.000 0.328 226 H C -0.982 174.324 175.328 -0.038 0.000 0.998 226 H CA -0.615 55.440 56.048 0.011 0.000 1.225 226 H CB 1.566 31.335 29.762 0.012 0.000 1.457 226 H HN 0.573 nan 8.280 nan 0.000 0.505 227 C N 6.062 125.374 119.300 0.020 0.000 2.256 227 C HA 0.412 4.871 4.460 -0.001 0.000 0.333 227 C C 0.466 175.435 174.990 -0.034 0.000 1.183 227 C CA -0.571 58.393 59.018 -0.091 0.000 1.692 227 C CB -1.431 26.196 27.740 -0.189 0.000 2.274 227 C HN 0.530 nan 8.230 nan 0.000 0.509 228 L N 6.579 127.790 121.223 -0.019 0.000 2.381 228 L HA 0.559 4.899 4.340 -0.001 0.000 0.268 228 L C -2.201 174.669 176.870 0.000 0.000 0.997 228 L CA -1.796 53.046 54.840 0.004 0.000 0.818 228 L CB 2.478 44.555 42.059 0.031 0.000 1.310 228 L HN 0.339 nan 8.230 nan 0.000 0.416 229 P HA 0.087 nan 4.420 nan 0.000 0.275 229 P C -0.825 176.491 177.300 0.026 0.000 1.228 229 P CA -0.348 62.760 63.100 0.013 0.000 0.786 229 P CB 0.846 32.551 31.700 0.009 0.000 0.927 230 K N 1.211 121.632 120.400 0.034 0.000 3.311 230 K HA -0.203 4.117 4.320 -0.001 0.000 0.270 230 K C 1.223 177.848 176.600 0.042 0.000 0.927 230 K CA 0.874 57.184 56.287 0.038 0.000 0.706 230 K CB -2.191 30.328 32.500 0.032 0.000 1.418 230 K HN 0.552 nan 8.250 nan 0.000 0.459 231 A N 1.186 124.035 122.820 0.048 0.000 2.024 231 A HA -0.259 4.061 4.320 -0.001 0.000 0.220 231 A C 1.994 179.617 177.584 0.064 0.000 1.164 231 A CA 1.687 53.757 52.037 0.055 0.000 0.643 231 A CB -0.295 18.740 19.000 0.059 0.000 0.806 231 A HN 0.634 nan 8.150 nan 0.000 0.451 232 E N 1.060 121.296 120.200 0.061 0.000 2.219 232 E HA -0.213 4.136 4.350 -0.001 0.000 0.198 232 E C 1.701 178.329 176.600 0.046 0.000 0.998 232 E CA 1.732 58.167 56.400 0.058 0.000 0.818 232 E CB -0.953 28.776 29.700 0.048 0.000 0.741 232 E HN 0.706 nan 8.360 nan 0.000 0.477 233 S N -0.086 115.638 115.700 0.040 0.000 2.558 233 S HA 0.106 4.576 4.470 -0.001 0.000 0.217 233 S C 1.878 176.497 174.600 0.032 0.000 0.975 233 S CA 0.306 58.525 58.200 0.031 0.000 0.912 233 S CB 0.253 63.471 63.200 0.030 0.000 0.776 233 S HN 0.126 nan 8.310 nan 0.000 0.526 234 V N 0.575 120.519 119.914 0.049 0.000 2.685 234 V HA 0.238 4.358 4.120 -0.001 0.000 0.244 234 V C 0.849 176.999 176.094 0.093 0.000 1.054 234 V CA 0.798 63.133 62.300 0.058 0.000 1.076 234 V CB -0.379 31.479 31.823 0.058 0.000 0.725 234 V HN 0.678 nan 8.190 nan 0.000 0.467 235 H N -1.684 117.384 119.070 -0.004 0.000 3.029 235 H HA 0.233 4.791 4.556 0.003 0.000 0.358 235 H C 0.246 175.576 175.328 0.002 0.000 1.129 235 H CA -0.094 55.949 56.048 -0.008 0.000 1.230 235 H CB 2.664 32.418 29.762 -0.013 0.000 1.827 235 H HN -0.185 nan 8.280 nan 0.000 0.530 236 V N 3.926 123.752 119.914 -0.147 0.000 2.568 236 V HA -0.249 3.871 4.120 -0.001 0.000 0.253 236 V C 2.014 178.199 176.094 0.153 0.000 1.072 236 V CA 2.855 65.148 62.300 -0.012 0.000 1.084 236 V CB -0.489 31.270 31.823 -0.107 0.000 0.676 236 V HN 0.816 nan 8.190 nan 0.000 0.469 237 S N -0.879 115.075 115.700 0.424 0.000 2.383 237 S HA -0.169 4.301 4.470 -0.001 0.000 0.229 237 S C 1.850 176.539 174.600 0.149 0.000 1.030 237 S CA 1.761 60.105 58.200 0.241 0.000 1.002 237 S CB -0.589 62.699 63.200 0.146 0.000 0.829 237 S HN 0.431 nan 8.310 nan 0.000 0.467 238 V N 2.508 122.513 119.914 0.153 0.000 2.379 238 V HA -0.042 4.077 4.120 -0.001 0.000 0.245 238 V C 3.147 179.294 176.094 0.088 0.000 1.044 238 V CA 1.491 63.858 62.300 0.112 0.000 1.036 238 V CB -1.514 30.373 31.823 0.106 0.000 0.664 238 V HN 0.655 nan 8.190 nan 0.000 0.453 239 A N 0.186 123.052 122.820 0.077 0.000 1.908 239 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 239 A C 2.423 180.032 177.584 0.042 0.000 1.181 239 A CA 2.180 54.248 52.037 0.051 0.000 0.627 239 A CB -0.773 18.248 19.000 0.036 0.000 0.818 239 A HN 0.568 nan 8.150 nan 0.000 0.445 240 A N -0.172 122.675 122.820 0.045 0.000 1.902 240 A HA 0.164 4.483 4.320 -0.001 0.000 0.217 240 A C 2.518 180.117 177.584 0.025 0.000 1.181 240 A CA 2.094 54.145 52.037 0.022 0.000 0.623 240 A CB -1.038 17.977 19.000 0.026 0.000 0.818 240 A HN 1.067 nan 8.150 nan 0.000 0.443 241 A N -0.331 122.522 122.820 0.055 0.000 1.883 241 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 241 A C 2.448 180.063 177.584 0.052 0.000 1.186 241 A CA 2.172 54.246 52.037 0.063 0.000 0.624 241 A CB -0.997 18.056 19.000 0.089 0.000 0.822 241 A HN 0.473 nan 8.150 nan 0.000 0.444 242 S N -0.047 115.685 115.700 0.053 0.000 2.365 242 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 242 S C 1.818 176.444 174.600 0.042 0.000 1.039 242 S CA 1.656 59.883 58.200 0.045 0.000 1.033 242 S CB -0.546 62.680 63.200 0.043 0.000 0.887 242 S HN 0.538 nan 8.310 nan 0.000 0.447 243 I N 1.119 121.710 120.570 0.036 0.000 2.226 243 I HA -0.173 3.996 4.170 -0.001 0.000 0.245 243 I C 2.079 178.231 176.117 0.058 0.000 1.100 243 I CA 1.192 62.515 61.300 0.039 0.000 1.374 243 I CB -0.370 37.636 38.000 0.010 0.000 1.057 243 I HN 0.250 nan 8.210 nan 0.000 0.413 244 I N 0.696 121.279 120.570 0.022 0.000 2.226 244 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 244 I C 2.833 179.021 176.117 0.120 0.000 1.100 244 I CA 1.303 62.618 61.300 0.025 0.000 1.374 244 I CB -0.518 37.449 38.000 -0.055 0.000 1.057 244 I HN 0.186 nan 8.210 nan 0.000 0.413 245 A N 1.051 123.925 122.820 0.091 0.000 1.883 245 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 245 A C 2.398 180.062 177.584 0.133 0.000 1.186 245 A CA 1.736 53.831 52.037 0.095 0.000 0.624 245 A CB -0.641 18.386 19.000 0.046 0.000 0.822 245 A HN 0.329 nan 8.150 nan 0.000 0.444 246 R N -2.346 118.223 120.500 0.116 0.000 2.081 246 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 246 R C 2.192 178.612 176.300 0.200 0.000 1.131 246 R CA 1.648 57.830 56.100 0.136 0.000 0.960 246 R CB -0.536 29.819 30.300 0.091 0.000 0.856 246 R HN 0.731 nan 8.270 nan 0.000 0.436 247 Y N 1.123 121.463 120.300 0.067 0.000 2.145 247 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 247 Y C 2.089 178.024 175.900 0.059 0.000 1.145 247 Y CA 1.437 59.567 58.100 0.049 0.000 1.148 247 Y CB -0.145 38.322 38.460 0.011 0.000 0.981 247 Y HN -0.233 nan 8.280 nan 0.000 0.507 248 V N 0.072 120.086 119.914 0.168 0.000 2.407 248 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 248 V C 2.139 178.241 176.094 0.013 0.000 1.055 248 V CA 1.988 64.328 62.300 0.066 0.000 1.049 248 V CB -1.041 30.869 31.823 0.144 0.000 0.662 248 V HN 0.526 nan 8.190 nan 0.000 0.455 249 F N 0.489 120.409 119.950 -0.050 0.000 2.095 249 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 249 F C 2.061 177.804 175.800 -0.094 0.000 1.104 249 F CA 1.709 59.673 58.000 -0.059 0.000 1.232 249 F CB -0.251 38.730 39.000 -0.032 0.000 0.987 249 F HN 0.026 nan 8.300 nan 0.000 0.475 250 L N -0.028 121.184 121.223 -0.019 0.000 2.046 250 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 250 L C 2.518 179.229 176.870 -0.265 0.000 1.077 250 L CA 1.962 56.718 54.840 -0.141 0.000 0.747 250 L CB -0.879 41.127 42.059 -0.088 0.000 0.896 250 L HN 0.233 nan 8.230 nan 0.000 0.432 251 E N -0.039 119.970 120.200 -0.318 0.000 2.077 251 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 251 E C 2.090 178.544 176.600 -0.243 0.000 0.989 251 E CA 1.051 57.271 56.400 -0.300 0.000 0.800 251 E CB 0.197 29.694 29.700 -0.338 0.000 0.746 251 E HN 0.376 nan 8.360 nan 0.000 0.452 252 E N 0.040 120.081 120.200 -0.265 0.000 2.072 252 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 252 E C 2.036 178.437 176.600 -0.331 0.000 0.985 252 E CA 0.851 57.089 56.400 -0.270 0.000 0.801 252 E CB -0.142 29.389 29.700 -0.281 0.000 0.750 252 E HN 0.372 nan 8.360 nan 0.000 0.452 253 M N 0.663 119.992 119.600 -0.451 0.000 2.159 253 M HA -0.105 4.375 4.480 -0.001 0.000 0.263 253 M C 1.899 178.040 176.300 -0.265 0.000 1.063 253 M CA 1.283 56.337 55.300 -0.410 0.000 1.110 253 M CB -0.884 31.432 32.600 -0.473 0.000 1.374 253 M HN 0.113 nan 8.290 nan 0.000 0.411 254 E N -0.418 119.647 120.200 -0.225 0.000 2.106 254 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 254 E C 2.147 178.655 176.600 -0.154 0.000 0.984 254 E CA 0.777 57.077 56.400 -0.167 0.000 0.806 254 E CB -0.043 29.568 29.700 -0.147 0.000 0.750 254 E HN 0.517 nan 8.360 nan 0.000 0.458 255 Q N 0.313 120.017 119.800 -0.161 0.000 2.123 255 Q HA -0.116 4.223 4.340 -0.001 0.000 0.199 255 Q C 2.334 178.248 176.000 -0.143 0.000 0.966 255 Q CA 0.714 56.435 55.803 -0.136 0.000 0.845 255 Q CB -0.191 28.470 28.738 -0.127 0.000 0.907 255 Q HN 0.222 nan 8.270 nan 0.000 0.439 256 L N 0.690 121.807 121.223 -0.177 0.000 2.056 256 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 256 L C 2.186 178.943 176.870 -0.188 0.000 1.078 256 L CA 1.593 56.323 54.840 -0.183 0.000 0.749 256 L CB -0.597 41.329 42.059 -0.220 0.000 0.901 256 L HN 0.004 nan 8.230 nan 0.000 0.433 257 S N -0.768 114.813 115.700 -0.200 0.000 2.399 257 S HA -0.195 4.275 4.470 -0.001 0.000 0.231 257 S C 2.091 176.603 174.600 -0.148 0.000 1.022 257 S CA 1.288 59.371 58.200 -0.195 0.000 0.983 257 S CB -0.333 62.759 63.200 -0.180 0.000 0.803 257 S HN 0.411 nan 8.310 nan 0.000 0.480 258 R N 0.927 121.350 120.500 -0.127 0.000 2.090 258 R HA 0.042 4.382 4.340 -0.001 0.000 0.228 258 R C 2.323 178.567 176.300 -0.093 0.000 1.110 258 R CA 1.086 57.126 56.100 -0.099 0.000 0.973 258 R CB -0.331 29.916 30.300 -0.088 0.000 0.869 258 R HN 0.385 nan 8.270 nan 0.000 0.440 259 A N -0.099 122.660 122.820 -0.102 0.000 1.968 259 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 259 A C 2.053 179.582 177.584 -0.091 0.000 1.169 259 A CA 1.082 53.066 52.037 -0.089 0.000 0.638 259 A CB -0.063 18.882 19.000 -0.092 0.000 0.812 259 A HN 0.208 nan 8.150 nan 0.000 0.446 260 V N -1.166 118.680 119.914 -0.115 0.000 2.649 260 V HA 0.220 4.339 4.120 -0.001 0.000 0.248 260 V C 1.880 177.914 176.094 -0.100 0.000 1.054 260 V CA 1.250 63.480 62.300 -0.117 0.000 1.073 260 V CB -0.783 30.937 31.823 -0.173 0.000 0.699 260 V HN 1.091 nan 8.190 nan 0.000 0.463 261 G N 0.470 109.209 108.800 -0.102 0.000 2.132 261 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.228 261 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.228 261 G C -0.336 174.512 174.900 -0.088 0.000 1.000 261 G CA 0.406 45.456 45.100 -0.082 0.000 0.693 261 G HN 0.546 nan 8.290 nan 0.000 0.515 262 L N -0.297 120.854 121.223 -0.120 0.000 2.549 262 L HA 0.671 5.011 4.340 -0.001 0.000 0.259 262 L C -0.309 176.463 176.870 -0.164 0.000 0.934 262 L CA -1.279 53.487 54.840 -0.124 0.000 0.865 262 L CB 1.418 43.404 42.059 -0.123 0.000 1.352 262 L HN 0.065 nan 8.230 nan 0.000 0.410 263 L N 5.210 126.356 121.223 -0.129 0.000 2.477 263 L HA 0.244 4.583 4.340 -0.001 0.000 0.272 263 L C -0.906 175.855 176.870 -0.182 0.000 1.157 263 L CA 0.439 55.200 54.840 -0.132 0.000 0.889 263 L CB 0.392 42.404 42.059 -0.078 0.000 1.158 263 L HN 0.624 nan 8.230 nan 0.000 0.473 264 L N 8.565 129.642 121.223 -0.243 0.000 2.259 264 L HA 0.388 4.727 4.340 -0.001 0.000 0.288 264 L C -1.811 175.025 176.870 -0.056 0.000 1.051 264 L CA -1.704 52.928 54.840 -0.346 0.000 0.824 264 L CB 1.037 42.755 42.059 -0.568 0.000 1.206 264 L HN 0.514 nan 8.230 nan 0.000 0.429 265 P HA 0.174 nan 4.420 nan 0.000 0.274 265 P C -0.702 176.745 177.300 0.245 0.000 1.231 265 P CA -0.429 62.762 63.100 0.152 0.000 0.790 265 P CB 1.188 32.978 31.700 0.151 0.000 0.951 266 K N 0.501 121.015 120.400 0.190 0.000 2.118 266 K HA 0.475 4.795 4.320 -0.001 0.000 0.240 266 K C 0.913 177.618 176.600 0.176 0.000 1.035 266 K CA 0.139 56.557 56.287 0.218 0.000 0.899 266 K CB -0.249 32.366 32.500 0.192 0.000 1.085 266 K HN 0.859 nan 8.250 nan 0.000 0.498 267 G N -0.308 108.585 108.800 0.154 0.000 2.593 267 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.237 267 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.237 267 G C -0.275 174.705 174.900 0.133 0.000 1.312 267 G CA -0.110 45.062 45.100 0.120 0.000 0.896 267 G HN 0.773 nan 8.290 nan 0.000 0.574 268 A N -0.632 122.247 122.820 0.099 0.000 2.579 268 A HA 0.781 5.101 4.320 -0.001 0.000 0.254 268 A C 0.977 178.562 177.584 0.002 0.000 0.873 268 A CA 1.046 53.127 52.037 0.073 0.000 1.106 268 A CB -0.135 18.963 19.000 0.162 0.000 1.222 268 A HN 2.284 nan 8.150 nan 0.000 0.470 269 G N -1.383 107.426 108.800 0.014 0.000 2.508 269 G HA2 0.470 4.429 3.960 -0.001 0.000 0.278 269 G HA3 0.470 4.429 3.960 -0.001 0.000 0.278 269 G C 1.245 176.135 174.900 -0.017 0.000 1.389 269 G CA 0.218 45.317 45.100 -0.001 0.000 1.050 269 G HN 0.795 nan 8.290 nan 0.000 0.522 270 A N -0.677 122.136 122.820 -0.011 0.000 1.940 270 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 270 A C 2.294 179.882 177.584 0.007 0.000 1.176 270 A CA 1.648 53.678 52.037 -0.012 0.000 0.631 270 A CB -0.556 18.440 19.000 -0.006 0.000 0.814 270 A HN 0.648 nan 8.150 nan 0.000 0.446 271 I N -0.380 120.207 120.570 0.029 0.000 2.335 271 I HA -0.201 3.968 4.170 -0.001 0.000 0.251 271 I C 2.030 178.204 176.117 0.095 0.000 1.129 271 I CA 1.301 62.634 61.300 0.055 0.000 1.402 271 I CB 0.056 38.093 38.000 0.061 0.000 1.069 271 I HN 0.169 nan 8.210 nan 0.000 0.424 272 V N 1.064 121.031 119.914 0.088 0.000 2.453 272 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 272 V C 2.051 178.170 176.094 0.041 0.000 1.048 272 V CA 1.957 64.337 62.300 0.134 0.000 1.049 272 V CB -0.798 31.023 31.823 -0.005 0.000 0.672 272 V HN 0.444 nan 8.190 nan 0.000 0.457 273 D N -0.079 120.289 120.400 -0.053 0.000 2.117 273 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 273 D C 2.208 178.517 176.300 0.015 0.000 0.987 273 D CA 1.140 55.093 54.000 -0.078 0.000 0.829 273 D CB -0.139 40.613 40.800 -0.080 0.000 0.961 273 D HN 0.442 nan 8.370 nan 0.000 0.460 274 E N 1.016 121.240 120.200 0.040 0.000 2.051 274 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 274 E C 2.186 178.841 176.600 0.091 0.000 0.991 274 E CA 0.827 57.259 56.400 0.053 0.000 0.799 274 E CB -0.304 29.422 29.700 0.043 0.000 0.748 274 E HN 0.211 nan 8.360 nan 0.000 0.449 275 A N 1.748 124.656 122.820 0.148 0.000 1.902 275 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 275 A C 2.460 180.193 177.584 0.248 0.000 1.181 275 A CA 2.212 54.357 52.037 0.180 0.000 0.623 275 A CB -0.646 18.507 19.000 0.255 0.000 0.818 275 A HN 0.275 nan 8.150 nan 0.000 0.443 276 A N -0.267 122.786 122.820 0.389 0.000 1.933 276 A HA 0.166 4.485 4.320 -0.001 0.000 0.218 276 A C 2.478 180.175 177.584 0.188 0.000 1.175 276 A CA 2.046 54.320 52.037 0.395 0.000 0.628 276 A CB -0.931 18.255 19.000 0.310 0.000 0.814 276 A HN 1.049 nan 8.150 nan 0.000 0.444 277 A N -0.331 122.559 122.820 0.118 0.000 1.902 277 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 277 A C 2.184 179.805 177.584 0.062 0.000 1.181 277 A CA 1.833 53.913 52.037 0.070 0.000 0.623 277 A CB -0.392 18.635 19.000 0.044 0.000 0.818 277 A HN 0.424 nan 8.150 nan 0.000 0.443 278 R N -0.108 120.428 120.500 0.061 0.000 2.081 278 R HA -0.011 4.328 4.340 -0.001 0.000 0.235 278 R C 1.914 178.233 176.300 0.031 0.000 1.131 278 R CA 1.531 57.653 56.100 0.036 0.000 0.960 278 R CB -0.647 29.668 30.300 0.024 0.000 0.856 278 R HN 0.649 nan 8.270 nan 0.000 0.436 279 I N -0.003 120.595 120.570 0.048 0.000 2.163 279 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 279 I C 2.014 178.154 176.117 0.038 0.000 1.085 279 I CA 1.442 62.762 61.300 0.033 0.000 1.347 279 I CB -0.345 37.688 38.000 0.055 0.000 1.044 279 I HN 0.111 nan 8.210 nan 0.000 0.408 280 I N 0.541 121.147 120.570 0.060 0.000 2.151 280 I HA -0.338 3.832 4.170 -0.001 0.000 0.243 280 I C 2.766 178.901 176.117 0.031 0.000 1.080 280 I CA 1.665 62.995 61.300 0.049 0.000 1.339 280 I CB -0.421 37.614 38.000 0.057 0.000 1.039 280 I HN 0.185 nan 8.210 nan 0.000 0.409 281 R N 0.575 121.092 120.500 0.027 0.000 2.075 281 R HA -0.062 4.278 4.340 -0.001 0.000 0.232 281 R C 2.350 178.656 176.300 0.010 0.000 1.126 281 R CA 1.468 57.579 56.100 0.017 0.000 0.963 281 R CB -0.449 29.860 30.300 0.016 0.000 0.858 281 R HN 0.365 nan 8.270 nan 0.000 0.435 282 A N 0.619 123.443 122.820 0.007 0.000 2.021 282 A HA 0.024 4.343 4.320 -0.001 0.000 0.216 282 A C 1.737 179.318 177.584 -0.005 0.000 1.163 282 A CA 0.711 52.747 52.037 -0.002 0.000 0.676 282 A CB 0.203 19.198 19.000 -0.008 0.000 0.818 282 A HN 0.077 nan 8.150 nan 0.000 0.453 283 R N -1.579 118.921 120.500 -0.001 0.000 2.513 283 R HA 0.320 4.660 4.340 -0.001 0.000 0.245 283 R C 0.522 176.824 176.300 0.003 0.000 0.908 283 R CA 0.765 56.862 56.100 -0.005 0.000 1.023 283 R CB 0.218 30.511 30.300 -0.013 0.000 1.338 283 R HN 0.756 nan 8.270 nan 0.000 0.575 284 G N 1.721 110.528 108.800 0.011 0.000 2.697 284 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.686 284 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.686 284 G C 0.301 175.217 174.900 0.026 0.000 1.179 284 G CA -0.047 45.062 45.100 0.016 0.000 0.765 284 G HN 0.143 nan 8.290 nan 0.000 0.649 285 E N -0.025 120.195 120.200 0.032 0.000 2.160 285 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 285 E C 1.902 178.527 176.600 0.042 0.000 0.991 285 E CA 1.573 58.000 56.400 0.045 0.000 0.810 285 E CB -0.029 29.698 29.700 0.044 0.000 0.742 285 E HN 0.547 nan 8.360 nan 0.000 0.466 286 E N 0.237 120.454 120.200 0.028 0.000 2.265 286 E HA -0.195 4.155 4.350 -0.001 0.000 0.196 286 E C 1.830 178.439 176.600 0.015 0.000 0.996 286 E CA 0.794 57.207 56.400 0.022 0.000 0.832 286 E CB -0.182 29.526 29.700 0.013 0.000 0.756 286 E HN 0.353 nan 8.360 nan 0.000 0.491 287 M N 0.461 120.069 119.600 0.015 0.000 2.279 287 M HA -0.094 4.385 4.480 -0.001 0.000 0.264 287 M C 1.852 178.158 176.300 0.010 0.000 1.062 287 M CA 1.106 56.408 55.300 0.003 0.000 1.099 287 M CB -0.267 32.332 32.600 -0.002 0.000 1.394 287 M HN 0.019 nan 8.290 nan 0.000 0.426 288 L N -0.694 120.554 121.223 0.041 0.000 2.191 288 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 288 L C 2.402 179.273 176.870 0.003 0.000 1.103 288 L CA 0.970 55.844 54.840 0.057 0.000 0.769 288 L CB -0.949 41.174 42.059 0.106 0.000 0.908 288 L HN 0.323 nan 8.230 nan 0.000 0.438 289 E N 0.127 120.330 120.200 0.005 0.000 2.265 289 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 289 E C 2.065 178.645 176.600 -0.034 0.000 0.996 289 E CA 1.770 58.166 56.400 -0.007 0.000 0.832 289 E CB 0.089 29.792 29.700 0.005 0.000 0.756 289 E HN 0.570 nan 8.360 nan 0.000 0.491 290 T N -2.961 111.569 114.554 -0.040 0.000 3.065 290 T HA -0.018 4.331 4.350 -0.001 0.000 0.252 290 T C 1.928 176.577 174.700 -0.084 0.000 1.099 290 T CA 0.664 62.728 62.100 -0.060 0.000 1.063 290 T CB -0.380 68.454 68.868 -0.057 0.000 0.948 290 T HN 0.254 nan 8.240 nan 0.000 0.506 291 C N 0.063 119.315 119.300 -0.081 0.000 3.785 291 C HA 0.901 5.361 4.460 -0.001 0.000 0.312 291 C C 0.547 175.487 174.990 -0.082 0.000 1.566 291 C CA -0.609 58.355 59.018 -0.089 0.000 1.837 291 C CB -0.596 27.085 27.740 -0.098 0.000 2.826 291 C HN 0.680 nan 8.230 nan 0.000 0.667 292 A N 0.827 123.521 122.820 -0.210 0.000 2.527 292 A HA 0.739 5.059 4.320 -0.001 0.000 0.293 292 A C -1.014 176.214 177.584 -0.594 0.000 1.117 292 A CA -0.504 51.180 52.037 -0.587 0.000 0.723 292 A CB 0.905 19.335 19.000 -0.950 0.000 1.313 292 A HN 0.334 nan 8.150 nan 0.000 0.411 293 K N 2.126 121.985 120.400 -0.901 0.000 2.150 293 K HA 0.278 4.597 4.320 -0.001 0.000 0.261 293 K C 0.561 177.100 176.600 -0.102 0.000 1.127 293 K CA -0.184 55.763 56.287 -0.566 0.000 0.989 293 K CB 0.125 31.985 32.500 -1.066 0.000 1.475 293 K HN 0.630 nan 8.250 nan 0.000 0.391 294 L N 2.000 123.280 121.223 0.096 0.000 2.064 294 L HA -0.324 4.016 4.340 -0.001 0.000 0.216 294 L C 2.606 179.712 176.870 0.393 0.000 1.077 294 L CA 1.496 56.480 54.840 0.240 0.000 0.766 294 L CB -0.745 41.423 42.059 0.181 0.000 0.890 294 L HN 0.769 nan 8.230 nan 0.000 0.435 295 H N -1.066 118.188 119.070 0.306 0.000 2.543 295 H HA -0.085 4.470 4.556 -0.001 0.000 0.286 295 H C 0.664 176.210 175.328 0.364 0.000 1.037 295 H CA -0.039 56.187 56.048 0.297 0.000 1.250 295 H CB -0.919 29.003 29.762 0.266 0.000 1.373 295 H HN 0.073 nan 8.280 nan 0.000 0.580 296 F N 1.393 121.245 119.950 -0.162 0.000 2.589 296 F HA 0.188 4.714 4.527 -0.002 0.000 0.352 296 F C 1.885 177.626 175.800 -0.097 0.000 1.168 296 F CA 0.277 58.172 58.000 -0.176 0.000 1.353 296 F CB 0.461 39.485 39.000 0.041 0.000 1.116 296 F HN 0.239 nan 8.300 nan 0.000 0.608 297 A N 2.841 125.639 122.820 -0.036 0.000 2.125 297 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 297 A C 2.006 179.529 177.584 -0.101 0.000 1.156 297 A CA 1.327 53.328 52.037 -0.061 0.000 0.671 297 A CB -0.705 18.237 19.000 -0.098 0.000 0.794 297 A HN 0.811 nan 8.150 nan 0.000 0.459 298 N N -0.041 118.538 118.700 -0.201 0.000 2.205 298 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 298 N C 1.506 176.789 175.510 -0.377 0.000 1.015 298 N CA 1.827 54.602 53.050 -0.458 0.000 0.862 298 N CB -0.432 37.395 38.487 -1.099 0.000 0.986 298 N HN 0.482 nan 8.380 nan 0.000 0.429 299 T N 1.961 116.409 114.554 -0.176 0.000 2.708 299 T HA -0.073 4.277 4.350 -0.001 0.000 0.266 299 T C 1.907 176.608 174.700 0.001 0.000 1.037 299 T CA 0.969 63.078 62.100 0.016 0.000 1.146 299 T CB 0.034 68.998 68.868 0.161 0.000 0.865 299 T HN 0.158 nan 8.240 nan 0.000 0.435 300 K N 1.501 121.899 120.400 -0.003 0.000 2.032 300 K HA -0.043 4.276 4.320 -0.001 0.000 0.209 300 K C 2.283 178.871 176.600 -0.020 0.000 1.048 300 K CA 1.297 57.584 56.287 -0.001 0.000 0.927 300 K CB -0.309 32.191 32.500 -0.000 0.000 0.712 300 K HN 0.406 nan 8.250 nan 0.000 0.441 301 K N 0.518 120.887 120.400 -0.052 0.000 2.057 301 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 301 K C 2.276 178.850 176.600 -0.043 0.000 1.049 301 K CA 1.297 57.552 56.287 -0.054 0.000 0.931 301 K CB -0.205 32.245 32.500 -0.083 0.000 0.714 301 K HN 0.105 nan 8.250 nan 0.000 0.440 302 A N 1.630 124.417 122.820 -0.055 0.000 1.902 302 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 302 A C 2.171 179.762 177.584 0.012 0.000 1.181 302 A CA 1.207 53.234 52.037 -0.017 0.000 0.623 302 A CB -0.681 18.317 19.000 -0.003 0.000 0.818 302 A HN 0.155 nan 8.150 nan 0.000 0.443 303 L N -0.780 120.453 121.223 0.016 0.000 2.079 303 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 303 L C 3.087 179.966 176.870 0.016 0.000 1.081 303 L CA 1.043 55.898 54.840 0.024 0.000 0.752 303 L CB -0.506 41.570 42.059 0.029 0.000 0.896 303 L HN 0.464 nan 8.230 nan 0.000 0.433 304 A N 0.315 123.139 122.820 0.007 0.000 1.873 304 A HA -0.167 4.152 4.320 -0.001 0.000 0.215 304 A C 2.186 179.773 177.584 0.005 0.000 1.186 304 A CA 1.467 53.506 52.037 0.004 0.000 0.616 304 A CB -0.624 18.374 19.000 -0.002 0.000 0.823 304 A HN 0.348 nan 8.150 nan 0.000 0.442 305 I N -0.176 120.396 120.570 0.003 0.000 2.286 305 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 305 I C 2.944 179.068 176.117 0.012 0.000 1.115 305 I CA 0.920 62.224 61.300 0.006 0.000 1.392 305 I CB -0.356 37.647 38.000 0.005 0.000 1.065 305 I HN 0.368 nan 8.210 nan 0.000 0.418 306 A N 2.097 124.927 122.820 0.017 0.000 1.877 306 A HA -0.254 4.065 4.320 -0.001 0.000 0.216 306 A C 2.324 179.918 177.584 0.016 0.000 1.186 306 A CA 2.244 54.293 52.037 0.020 0.000 0.620 306 A CB -0.570 18.446 19.000 0.027 0.000 0.822 306 A HN 0.563 nan 8.150 nan 0.000 0.443 307 K N -1.596 118.813 120.400 0.014 0.000 2.228 307 K HA 0.014 4.334 4.320 -0.001 0.000 0.202 307 K C 1.781 178.386 176.600 0.009 0.000 1.051 307 K CA 1.063 57.357 56.287 0.012 0.000 0.960 307 K CB -0.099 32.408 32.500 0.012 0.000 0.743 307 K HN 0.115 nan 8.250 nan 0.000 0.458 308 R N 0.992 121.497 120.500 0.008 0.000 2.285 308 R HA 0.117 4.456 4.340 -0.001 0.000 0.213 308 R C 0.210 176.514 176.300 0.007 0.000 1.068 308 R CA 0.827 56.931 56.100 0.006 0.000 1.004 308 R CB 0.014 30.317 30.300 0.005 0.000 0.873 308 R HN 0.244 nan 8.270 nan 0.000 0.467 309 R N 0.000 120.505 120.500 0.008 0.000 2.786 309 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 309 R CA 0.000 56.105 56.100 0.008 0.000 0.921 309 R CB 0.000 30.305 30.300 0.009 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535