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 2d0a_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 0.000 174.647 174.600 0.079 0.000 1.055 2 S CA 0.000 58.216 58.200 0.027 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 N N 2.328 121.036 118.700 0.014 0.000 2.515 3 N HA 0.504 5.244 4.740 -0.001 0.000 0.279 3 N C -1.374 174.129 175.510 -0.012 0.000 1.164 3 N CA -0.009 53.104 53.050 0.105 0.000 0.982 3 N CB 0.390 38.922 38.487 0.075 0.000 1.170 3 N HN 0.576 nan 8.380 nan 0.000 0.474 4 Y N -0.555 119.824 120.300 0.132 0.000 2.446 4 Y HA 0.467 5.016 4.550 -0.001 0.000 0.345 4 Y C 0.051 176.082 175.900 0.217 0.000 0.984 4 Y CA -0.779 57.391 58.100 0.116 0.000 1.058 4 Y CB 1.561 40.038 38.460 0.029 0.000 1.220 4 Y HN 0.079 nan 8.280 nan 0.000 0.455 5 V N 4.746 124.814 119.914 0.256 0.000 2.864 5 V HA 0.678 4.797 4.120 -0.001 0.000 0.314 5 V C -0.322 175.903 176.094 0.218 0.000 1.073 5 V CA -0.956 61.483 62.300 0.232 0.000 0.956 5 V CB 2.047 33.931 31.823 0.100 0.000 1.023 5 V HN 0.680 nan 8.190 nan 0.000 0.435 6 I N 0.352 121.056 120.570 0.223 0.000 3.006 6 I HA 0.765 4.935 4.170 -0.001 0.000 0.306 6 I C -1.284 174.912 176.117 0.132 0.000 1.250 6 I CA -1.055 60.353 61.300 0.180 0.000 0.996 6 I CB 2.439 40.579 38.000 0.234 0.000 1.261 6 I HN 0.554 nan 8.210 nan 0.000 0.442 7 Q N 3.162 123.023 119.800 0.102 0.000 2.347 7 Q HA 0.772 5.111 4.340 -0.001 0.000 0.262 7 Q C -1.214 174.835 176.000 0.083 0.000 0.980 7 Q CA -0.317 55.532 55.803 0.076 0.000 0.867 7 Q CB 1.657 30.429 28.738 0.057 0.000 1.242 7 Q HN 0.890 nan 8.270 nan 0.000 0.453 8 A N 4.046 126.912 122.820 0.076 0.000 2.317 8 A HA 0.621 4.941 4.320 -0.001 0.000 0.327 8 A C -0.670 176.952 177.584 0.064 0.000 1.178 8 A CA -0.657 51.426 52.037 0.076 0.000 0.817 8 A CB 0.519 19.558 19.000 0.065 0.000 1.189 8 A HN 0.914 nan 8.150 nan 0.000 0.489 9 D N 1.169 121.609 120.400 0.067 0.000 2.447 9 D HA 0.247 4.887 4.640 -0.001 0.000 0.265 9 D C 0.961 177.297 176.300 0.059 0.000 1.250 9 D CA -0.338 53.696 54.000 0.058 0.000 1.046 9 D CB 0.314 41.147 40.800 0.056 0.000 1.095 9 D HN 0.367 nan 8.370 nan 0.000 0.555 10 Q N -1.156 118.676 119.800 0.053 0.000 2.135 10 Q HA -0.228 4.112 4.340 -0.001 0.000 0.204 10 Q C 1.908 177.942 176.000 0.057 0.000 0.981 10 Q CA 1.894 57.728 55.803 0.053 0.000 0.856 10 Q CB -0.383 28.382 28.738 0.044 0.000 0.902 10 Q HN 0.583 nan 8.270 nan 0.000 0.425 11 Q N -0.277 119.558 119.800 0.059 0.000 2.079 11 Q HA -0.066 4.274 4.340 -0.001 0.000 0.200 11 Q C 1.904 177.955 176.000 0.086 0.000 0.974 11 Q CA 1.425 57.268 55.803 0.067 0.000 0.840 11 Q CB -0.455 28.323 28.738 0.066 0.000 0.898 11 Q HN 0.552 nan 8.270 nan 0.000 0.430 12 L N -0.519 120.760 121.223 0.093 0.000 2.093 12 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 12 L C 2.089 178.992 176.870 0.054 0.000 1.085 12 L CA 0.889 55.794 54.840 0.108 0.000 0.755 12 L CB -0.147 41.982 42.059 0.117 0.000 0.904 12 L HN 0.333 nan 8.230 nan 0.000 0.435 13 L N -0.661 120.602 121.223 0.066 0.000 2.093 13 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 13 L C 2.160 179.081 176.870 0.084 0.000 1.085 13 L CA 1.090 55.992 54.840 0.103 0.000 0.755 13 L CB -0.588 41.543 42.059 0.120 0.000 0.904 13 L HN 0.293 nan 8.230 nan 0.000 0.435 14 D N 0.109 120.538 120.400 0.048 0.000 2.117 14 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 14 D C 2.237 178.536 176.300 -0.001 0.000 0.982 14 D CA 1.431 55.436 54.000 0.008 0.000 0.828 14 D CB -0.011 40.803 40.800 0.024 0.000 0.967 14 D HN 0.285 nan 8.370 nan 0.000 0.464 15 A N 0.875 123.728 122.820 0.056 0.000 1.877 15 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 15 A C 2.406 180.032 177.584 0.069 0.000 1.186 15 A CA 0.920 53.042 52.037 0.143 0.000 0.620 15 A CB -0.886 18.291 19.000 0.295 0.000 0.822 15 A HN 0.182 nan 8.150 nan 0.000 0.443 16 L N -1.006 120.095 121.223 -0.204 0.000 2.012 16 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 16 L C 2.844 179.642 176.870 -0.120 0.000 1.073 16 L CA 2.048 56.629 54.840 -0.432 0.000 0.748 16 L CB -0.390 41.469 42.059 -0.334 0.000 0.891 16 L HN 0.503 nan 8.230 nan 0.000 0.431 17 R N -0.035 120.252 120.500 -0.356 0.000 2.066 17 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 17 R C 2.245 178.362 176.300 -0.306 0.000 1.131 17 R CA 1.432 57.046 56.100 -0.810 0.000 0.955 17 R CB -0.262 29.425 30.300 -1.021 0.000 0.851 17 R HN 0.327 nan 8.270 nan 0.000 0.432 18 A N -0.110 122.628 122.820 -0.137 0.000 2.014 18 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 18 A C 1.739 179.340 177.584 0.028 0.000 1.163 18 A CA 1.399 53.409 52.037 -0.045 0.000 0.652 18 A CB -0.680 18.313 19.000 -0.012 0.000 0.808 18 A HN 0.587 nan 8.150 nan 0.000 0.449 19 H N -0.667 118.399 119.070 -0.006 0.000 2.419 19 H HA -0.095 4.460 4.556 -0.002 0.000 0.297 19 H C 0.069 175.350 175.328 -0.078 0.000 1.044 19 H CA 1.885 57.911 56.048 -0.035 0.000 1.178 19 H CB -0.560 29.206 29.762 0.008 0.000 1.407 19 H HN 0.451 nan 8.280 nan 0.000 0.574 20 Y N 0.493 120.861 120.300 0.113 0.000 2.550 20 Y HA 0.170 4.719 4.550 -0.002 0.000 0.343 20 Y C 0.806 176.684 175.900 -0.037 0.000 1.245 20 Y CA 0.060 58.166 58.100 0.011 0.000 1.462 20 Y CB 0.147 38.689 38.460 0.136 0.000 1.340 20 Y HN 0.404 nan 8.280 nan 0.000 0.604 21 E N 0.379 120.651 120.200 0.120 0.000 2.242 21 E HA 0.482 4.832 4.350 -0.001 0.000 0.275 21 E C 0.278 176.912 176.600 0.058 0.000 1.002 21 E CA 0.014 56.443 56.400 0.049 0.000 0.841 21 E CB 1.085 30.795 29.700 0.016 0.000 1.109 21 E HN 0.763 nan 8.360 nan 0.000 0.394 22 G N 2.391 111.206 108.800 0.025 0.000 2.289 22 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.280 22 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.280 22 G C 0.118 175.030 174.900 0.020 0.000 1.089 22 G CA 0.070 45.181 45.100 0.019 0.000 0.939 22 G HN 0.724 nan 8.290 nan 0.000 0.499 23 A N -0.101 122.727 122.820 0.012 0.000 2.388 23 A HA 0.725 5.045 4.320 -0.001 0.000 0.257 23 A C 0.714 178.314 177.584 0.025 0.000 1.095 23 A CA -0.130 51.919 52.037 0.020 0.000 0.791 23 A CB 0.519 19.493 19.000 -0.042 0.000 1.029 23 A HN 0.878 nan 8.150 nan 0.000 0.489 24 L N 2.252 123.502 121.223 0.045 0.000 2.325 24 L HA 0.428 4.767 4.340 -0.001 0.000 0.279 24 L C 1.227 178.131 176.870 0.057 0.000 1.054 24 L CA 0.068 54.927 54.840 0.032 0.000 0.804 24 L CB 1.879 43.944 42.059 0.010 0.000 1.200 24 L HN 0.959 nan 8.230 nan 0.000 0.436 25 S N -1.621 114.102 115.700 0.038 0.000 2.649 25 S HA 0.172 4.641 4.470 -0.001 0.000 0.246 25 S C 0.162 174.775 174.600 0.023 0.000 1.057 25 S CA -0.546 57.680 58.200 0.043 0.000 1.051 25 S CB 0.401 63.628 63.200 0.046 0.000 1.018 25 S HN 0.547 nan 8.310 nan 0.000 0.569 26 D N 2.337 122.747 120.400 0.017 0.000 2.253 26 D HA 0.421 5.060 4.640 -0.001 0.000 0.249 26 D C 0.026 176.339 176.300 0.021 0.000 1.049 26 D CA -0.145 53.866 54.000 0.018 0.000 0.929 26 D CB 0.855 41.663 40.800 0.013 0.000 1.176 26 D HN 0.247 nan 8.370 nan 0.000 0.437 27 R N -0.192 120.332 120.500 0.039 0.000 3.333 27 R HA -0.173 4.167 4.340 -0.001 0.000 0.256 27 R C -0.522 175.801 176.300 0.037 0.000 1.010 27 R CA 0.330 56.459 56.100 0.049 0.000 0.680 27 R CB -1.985 28.332 30.300 0.030 0.000 1.102 27 R HN 0.362 nan 8.270 nan 0.000 0.440 28 L N 0.751 122.004 121.223 0.049 0.000 2.322 28 L HA 0.642 4.981 4.340 -0.001 0.000 0.269 28 L C -1.312 175.583 176.870 0.043 0.000 1.012 28 L CA -2.513 52.328 54.840 0.003 0.000 0.815 28 L CB 1.022 43.051 42.059 -0.050 0.000 1.295 28 L HN -0.061 nan 8.230 nan 0.000 0.438 29 P HA 0.078 nan 4.420 nan 0.000 0.270 29 P C -0.758 176.620 177.300 0.130 0.000 1.223 29 P CA -0.444 62.678 63.100 0.037 0.000 0.785 29 P CB 0.627 32.231 31.700 -0.160 0.000 0.923 30 A N 0.959 123.887 122.820 0.180 0.000 2.548 30 A HA 0.387 4.706 4.320 -0.001 0.000 0.247 30 A C 1.479 179.186 177.584 0.205 0.000 1.067 30 A CA 0.833 52.911 52.037 0.068 0.000 0.757 30 A CB -1.512 17.443 19.000 -0.076 0.000 0.996 30 A HN 0.939 nan 8.150 nan 0.000 0.504 31 G N 1.201 110.127 108.800 0.210 0.000 2.234 31 G HA2 0.140 4.099 3.960 -0.001 0.000 0.235 31 G HA3 0.140 4.099 3.960 -0.001 0.000 0.235 31 G C 0.640 175.650 174.900 0.183 0.000 0.997 31 G CA 0.316 45.555 45.100 0.231 0.000 0.623 31 G HN 2.234 nan 8.290 nan 0.000 0.514 32 A N 0.198 123.026 122.820 0.013 0.000 2.450 32 A HA 0.744 5.064 4.320 -0.001 0.000 0.255 32 A C 1.387 178.831 177.584 -0.234 0.000 1.096 32 A CA 0.575 52.360 52.037 -0.419 0.000 0.778 32 A CB 0.356 19.072 19.000 -0.473 0.000 1.031 32 A HN 0.698 nan 8.150 nan 0.000 0.494 33 L N 1.331 122.359 121.223 -0.324 0.000 2.200 33 L HA 0.283 4.622 4.340 -0.001 0.000 0.200 33 L C 0.304 177.179 176.870 0.008 0.000 1.072 33 L CA 0.717 55.497 54.840 -0.099 0.000 0.787 33 L CB -0.232 41.820 42.059 -0.011 0.000 0.957 33 L HN 0.870 nan 8.230 nan 0.000 0.459 34 F N -2.264 117.573 119.950 -0.188 0.000 2.741 34 F HA 0.808 5.334 4.527 -0.003 0.000 0.313 34 F C -1.110 174.563 175.800 -0.211 0.000 1.153 34 F CA -1.377 56.528 58.000 -0.159 0.000 0.931 34 F CB 1.109 40.041 39.000 -0.114 0.000 1.335 34 F HN -0.280 nan 8.300 nan 0.000 0.460 35 A N 1.075 123.918 122.820 0.038 0.000 2.449 35 A HA 0.798 5.117 4.320 -0.001 0.000 0.302 35 A C -2.006 175.586 177.584 0.014 0.000 1.048 35 A CA -0.883 51.100 52.037 -0.090 0.000 0.708 35 A CB 1.738 20.657 19.000 -0.135 0.000 1.274 35 A HN 0.939 nan 8.150 nan 0.000 0.410 36 V N 2.236 122.107 119.914 -0.071 0.000 2.448 36 V HA 0.360 4.480 4.120 -0.001 0.000 0.295 36 V C -0.204 175.806 176.094 -0.139 0.000 1.025 36 V CA -0.661 61.571 62.300 -0.113 0.000 0.859 36 V CB 1.719 33.371 31.823 -0.286 0.000 0.988 36 V HN 0.836 nan 8.190 nan 0.000 0.431 37 K N 5.502 125.851 120.400 -0.085 0.000 2.231 37 K HA 0.513 4.833 4.320 -0.001 0.000 0.275 37 K C -0.363 176.208 176.600 -0.048 0.000 1.105 37 K CA -0.567 55.686 56.287 -0.057 0.000 0.931 37 K CB 0.688 33.172 32.500 -0.027 0.000 1.296 37 K HN 0.423 nan 8.250 nan 0.000 0.446 38 R N 2.179 122.647 120.500 -0.053 0.000 2.832 38 R HA 0.419 4.758 4.340 -0.001 0.000 0.271 38 R C -2.615 173.699 176.300 0.024 0.000 0.996 38 R CA -2.474 53.621 56.100 -0.008 0.000 0.977 38 R CB 0.945 31.231 30.300 -0.022 0.000 1.168 38 R HN 0.415 nan 8.270 nan 0.000 0.482 39 P HA 0.021 nan 4.420 nan 0.000 0.270 39 P C -0.608 176.723 177.300 0.053 0.000 1.242 39 P CA 0.338 63.465 63.100 0.046 0.000 0.768 39 P CB 0.416 32.147 31.700 0.051 0.000 0.820 40 D N -0.649 119.777 120.400 0.044 0.000 3.077 40 D HA -0.135 4.504 4.640 -0.001 0.000 0.212 40 D C -0.144 176.195 176.300 0.065 0.000 1.125 40 D CA 0.845 54.875 54.000 0.050 0.000 0.970 40 D CB -1.080 39.749 40.800 0.050 0.000 1.110 40 D HN 0.363 nan 8.370 nan 0.000 0.419 41 V N -0.091 119.860 119.914 0.063 0.000 3.023 41 V HA 0.482 4.602 4.120 -0.001 0.000 0.294 41 V C -1.487 174.625 176.094 0.031 0.000 1.324 41 V CA -0.660 61.690 62.300 0.083 0.000 0.979 41 V CB 2.619 34.532 31.823 0.149 0.000 1.093 41 V HN -0.130 nan 8.190 nan 0.000 0.434 42 V N 7.225 127.147 119.914 0.014 0.000 2.487 42 V HA 0.594 4.714 4.120 -0.001 0.000 0.298 42 V C -0.270 175.737 176.094 -0.145 0.000 1.028 42 V CA -0.441 61.821 62.300 -0.065 0.000 0.860 42 V CB 1.690 33.481 31.823 -0.053 0.000 0.991 42 V HN 0.710 nan 8.190 nan 0.000 0.427 43 I N 3.688 124.102 120.570 -0.259 0.000 2.377 43 I HA 0.579 4.748 4.170 -0.001 0.000 0.293 43 I C -0.125 175.735 176.117 -0.427 0.000 0.987 43 I CA -0.131 60.891 61.300 -0.465 0.000 1.185 43 I CB 2.019 39.693 38.000 -0.543 0.000 1.341 43 I HN 0.533 nan 8.210 nan 0.000 0.455 44 T N 5.018 119.274 114.554 -0.497 0.000 2.881 44 T HA 0.630 4.980 4.350 -0.001 0.000 0.291 44 T C -0.391 173.887 174.700 -0.703 0.000 0.990 44 T CA -0.563 61.197 62.100 -0.567 0.000 0.976 44 T CB 1.629 70.253 68.868 -0.407 0.000 0.970 44 T HN 0.661 nan 8.240 nan 0.000 0.438 45 A N 3.263 125.459 122.820 -1.040 0.000 2.317 45 A HA 0.854 5.173 4.320 -0.001 0.000 0.327 45 A C -1.366 175.726 177.584 -0.821 0.000 1.178 45 A CA -0.632 50.879 52.037 -0.877 0.000 0.817 45 A CB 0.637 18.924 19.000 -1.190 0.000 1.189 45 A HN 0.773 nan 8.150 nan 0.000 0.489 46 Y N 0.494 120.632 120.300 -0.270 0.000 2.549 46 Y HA 0.448 4.997 4.550 -0.001 0.000 0.339 46 Y C 1.594 177.441 175.900 -0.089 0.000 1.053 46 Y CA -1.028 56.979 58.100 -0.156 0.000 1.105 46 Y CB 1.054 39.447 38.460 -0.111 0.000 1.258 46 Y HN 0.701 nan 8.280 nan 0.000 0.478 47 R N 0.247 120.817 120.500 0.116 0.000 2.103 47 R HA -0.162 4.177 4.340 -0.001 0.000 0.242 47 R C 1.991 178.334 176.300 0.071 0.000 1.142 47 R CA 1.860 58.006 56.100 0.075 0.000 0.960 47 R CB -0.998 29.346 30.300 0.073 0.000 0.858 47 R HN 0.824 nan 8.270 nan 0.000 0.439 48 S N -1.068 114.680 115.700 0.081 0.000 2.500 48 S HA -0.021 4.448 4.470 -0.001 0.000 0.239 48 S C 1.477 176.105 174.600 0.047 0.000 0.989 48 S CA 1.186 59.414 58.200 0.047 0.000 0.951 48 S CB 0.065 63.276 63.200 0.018 0.000 0.759 48 S HN 0.548 nan 8.310 nan 0.000 0.523 49 G N 0.720 109.557 108.800 0.062 0.000 2.195 49 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.224 49 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.224 49 G C -0.024 174.910 174.900 0.056 0.000 0.990 49 G CA 0.077 45.209 45.100 0.052 0.000 0.639 49 G HN 0.773 nan 8.290 nan 0.000 0.514 50 K N 0.803 121.245 120.400 0.071 0.000 2.368 50 K HA 0.526 4.846 4.320 -0.001 0.000 0.282 50 K C -0.238 176.440 176.600 0.129 0.000 1.035 50 K CA -0.199 56.130 56.287 0.071 0.000 0.973 50 K CB 0.800 33.288 32.500 -0.021 0.000 0.957 50 K HN 0.088 nan 8.250 nan 0.000 0.474 51 V N 6.102 126.063 119.914 0.078 0.000 2.483 51 V HA 0.279 4.398 4.120 -0.001 0.000 0.297 51 V C -0.670 175.426 176.094 0.003 0.000 1.027 51 V CA -1.037 61.245 62.300 -0.030 0.000 0.855 51 V CB 1.442 33.212 31.823 -0.090 0.000 0.995 51 V HN 0.688 nan 8.190 nan 0.000 0.424 52 L N 5.310 126.480 121.223 -0.088 0.000 2.309 52 L HA 0.645 4.984 4.340 -0.001 0.000 0.282 52 L C -1.325 175.414 176.870 -0.219 0.000 1.036 52 L CA -0.097 54.735 54.840 -0.013 0.000 0.806 52 L CB 1.391 43.488 42.059 0.063 0.000 1.220 52 L HN 0.543 nan 8.230 nan 0.000 0.429 53 F N 4.123 124.114 119.950 0.069 0.000 2.382 53 F HA 0.391 4.918 4.527 -0.001 0.000 0.361 53 F C 0.379 176.231 175.800 0.088 0.000 1.109 53 F CA -0.469 57.576 58.000 0.075 0.000 1.031 53 F CB 1.302 40.375 39.000 0.122 0.000 1.234 53 F HN 0.408 nan 8.300 nan 0.000 0.445 54 Q N 3.017 122.913 119.800 0.160 0.000 2.312 54 Q HA 0.754 5.093 4.340 -0.001 0.000 0.263 54 Q C -0.222 175.844 176.000 0.109 0.000 0.995 54 Q CA -0.344 55.530 55.803 0.119 0.000 0.853 54 Q CB 2.213 30.980 28.738 0.048 0.000 1.300 54 Q HN 0.927 nan 8.270 nan 0.000 0.448 55 G N 2.707 111.572 108.800 0.108 0.000 2.347 55 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.341 55 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.341 55 G C -0.285 174.673 174.900 0.097 0.000 1.287 55 G CA -0.260 44.892 45.100 0.087 0.000 0.984 55 G HN 0.569 nan 8.290 nan 0.000 0.526 56 K N -0.141 120.303 120.400 0.074 0.000 2.057 56 K HA 0.142 4.461 4.320 -0.001 0.000 0.206 56 K C 2.247 178.886 176.600 0.065 0.000 1.050 56 K CA 1.541 57.867 56.287 0.066 0.000 0.935 56 K CB -0.079 32.450 32.500 0.048 0.000 0.715 56 K HN 0.721 nan 8.250 nan 0.000 0.439 57 A N 0.737 123.596 122.820 0.065 0.000 2.476 57 A HA 0.329 4.649 4.320 -0.001 0.000 0.263 57 A C 1.621 179.238 177.584 0.056 0.000 1.342 57 A CA 0.415 52.481 52.037 0.049 0.000 0.926 57 A CB -0.430 18.607 19.000 0.060 0.000 1.019 57 A HN 0.278 nan 8.150 nan 0.000 0.515 58 A N 0.266 123.138 122.820 0.087 0.000 1.877 58 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 58 A C 1.952 179.448 177.584 -0.147 0.000 1.186 58 A CA 1.688 53.805 52.037 0.133 0.000 0.620 58 A CB -0.398 18.777 19.000 0.292 0.000 0.822 58 A HN 0.630 nan 8.150 nan 0.000 0.443 59 E N -0.699 119.275 120.200 -0.375 0.000 2.106 59 E HA -0.257 4.093 4.350 -0.001 0.000 0.192 59 E C 2.212 178.533 176.600 -0.466 0.000 0.984 59 E CA 1.268 57.144 56.400 -0.874 0.000 0.806 59 E CB -0.145 29.044 29.700 -0.852 0.000 0.750 59 E HN 0.767 nan 8.360 nan 0.000 0.458 60 Q N 0.283 119.937 119.800 -0.244 0.000 2.079 60 Q HA -0.232 4.108 4.340 -0.001 0.000 0.200 60 Q C 1.972 177.898 176.000 -0.122 0.000 0.974 60 Q CA 1.711 57.425 55.803 -0.148 0.000 0.840 60 Q CB 0.028 28.727 28.738 -0.065 0.000 0.898 60 Q HN 0.097 nan 8.270 nan 0.000 0.430 61 E N 0.202 120.356 120.200 -0.076 0.000 2.047 61 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 61 E C 1.712 178.225 176.600 -0.145 0.000 0.987 61 E CA 1.517 57.947 56.400 0.050 0.000 0.799 61 E CB -0.350 29.520 29.700 0.283 0.000 0.752 61 E HN 0.454 nan 8.360 nan 0.000 0.449 62 A N 0.809 123.209 122.820 -0.700 0.000 1.908 62 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 62 A C 2.423 179.826 177.584 -0.302 0.000 1.181 62 A CA 2.146 53.599 52.037 -0.972 0.000 0.627 62 A CB -1.076 17.321 19.000 -1.005 0.000 0.818 62 A HN 0.365 nan 8.150 nan 0.000 0.445 63 A N -0.300 122.361 122.820 -0.265 0.000 2.076 63 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 63 A C 1.959 179.459 177.584 -0.141 0.000 1.160 63 A CA 1.727 53.665 52.037 -0.165 0.000 0.653 63 A CB -0.446 18.452 19.000 -0.169 0.000 0.801 63 A HN 0.588 nan 8.150 nan 0.000 0.455 64 K N -2.142 118.157 120.400 -0.167 0.000 2.439 64 K HA -0.118 4.202 4.320 -0.001 0.000 0.197 64 K C 1.029 177.275 176.600 -0.589 0.000 1.041 64 K CA 1.139 57.211 56.287 -0.359 0.000 0.970 64 K CB -0.101 32.150 32.500 -0.415 0.000 0.773 64 K HN 0.809 nan 8.250 nan 0.000 0.479 65 W N -0.442 120.820 121.300 -0.064 0.000 3.283 65 W HA 0.301 4.960 4.660 -0.000 0.000 0.235 65 W C 0.301 176.814 176.519 -0.010 0.000 1.123 65 W CA -0.411 56.925 57.345 -0.016 0.000 1.534 65 W CB 0.856 30.362 29.460 0.077 0.000 0.839 65 W HN -0.232 nan 8.180 nan 0.000 0.734 66 I N 0.832 121.504 120.570 0.169 0.000 2.802 66 I HA 0.190 4.360 4.170 -0.001 0.000 0.298 66 I C -0.116 176.020 176.117 0.032 0.000 1.176 66 I CA -1.118 60.242 61.300 0.102 0.000 1.025 66 I CB 1.719 39.798 38.000 0.132 0.000 1.243 66 I HN -0.202 nan 8.210 nan 0.000 0.424 67 S N 2.000 117.713 115.700 0.023 0.000 2.525 67 S HA 0.673 5.142 4.470 -0.001 0.000 0.278 67 S C 0.693 175.305 174.600 0.019 0.000 1.234 67 S CA 0.209 58.411 58.200 0.004 0.000 1.058 67 S CB 1.460 64.660 63.200 0.001 0.000 0.983 67 S HN 1.408 nan 8.310 nan 0.000 0.495 68 G N 0.844 109.653 108.800 0.016 0.000 2.140 68 G HA2 0.072 4.032 3.960 -0.001 0.000 0.211 68 G HA3 0.072 4.032 3.960 -0.001 0.000 0.211 68 G C 0.208 175.146 174.900 0.064 0.000 1.013 68 G CA -0.426 44.696 45.100 0.037 0.000 0.705 68 G HN 1.589 nan 8.290 nan 0.000 0.508 69 A N 0.742 123.598 122.820 0.058 0.000 2.505 69 A HA 0.578 4.897 4.320 -0.001 0.000 0.271 69 A C 1.123 178.875 177.584 0.280 0.000 1.112 69 A CA 0.980 53.090 52.037 0.122 0.000 0.781 69 A CB -0.085 18.911 19.000 -0.007 0.000 1.059 69 A HN 1.942 nan 8.150 nan 0.000 0.508 70 S N 2.260 118.085 115.700 0.209 0.000 2.586 70 S HA 0.670 5.140 4.470 -0.001 0.000 0.274 70 S C 0.339 174.918 174.600 -0.036 0.000 1.281 70 S CA -0.234 58.037 58.200 0.119 0.000 1.035 70 S CB 1.460 64.688 63.200 0.047 0.000 0.962 70 S HN 1.485 nan 8.310 nan 0.000 0.512 71 A N 1.618 124.256 122.820 -0.303 0.000 2.322 71 A HA 0.719 5.038 4.320 -0.001 0.000 0.269 71 A C 0.330 177.724 177.584 -0.316 0.000 1.094 71 A CA -0.531 51.087 52.037 -0.697 0.000 0.807 71 A CB 0.599 19.201 19.000 -0.663 0.000 1.047 71 A HN 1.071 nan 8.150 nan 0.000 0.487 72 S N -0.251 115.279 115.700 -0.283 0.000 2.550 72 S HA 0.366 4.835 4.470 -0.001 0.000 0.270 72 S C 0.134 174.667 174.600 -0.111 0.000 1.145 72 S CA -0.790 57.326 58.200 -0.141 0.000 0.852 72 S CB 0.993 64.144 63.200 -0.083 0.000 1.119 72 S HN 0.678 nan 8.310 nan 0.000 0.465 73 N N 1.492 120.146 118.700 -0.077 0.000 2.424 73 N HA 0.014 4.754 4.740 -0.001 0.000 0.178 73 N C 0.363 175.846 175.510 -0.046 0.000 1.060 73 N CA 0.065 53.081 53.050 -0.057 0.000 0.901 73 N CB -0.115 38.344 38.487 -0.047 0.000 0.979 73 N HN 0.755 nan 8.380 nan 0.000 0.451 74 E N 1.286 121.456 120.200 -0.049 0.000 2.481 74 E HA -0.036 4.313 4.350 -0.001 0.000 0.263 74 E C -0.297 176.281 176.600 -0.036 0.000 0.992 74 E CA 0.474 56.844 56.400 -0.049 0.000 0.938 74 E CB 0.632 30.296 29.700 -0.060 0.000 0.933 74 E HN -0.053 nan 8.360 nan 0.000 0.453 75 T N 1.930 116.459 114.554 -0.042 0.000 2.942 75 T HA 0.559 4.908 4.350 -0.001 0.000 0.289 75 T C -0.662 174.023 174.700 -0.026 0.000 1.044 75 T CA -0.204 61.879 62.100 -0.029 0.000 1.023 75 T CB 1.191 70.038 68.868 -0.035 0.000 1.123 75 T HN 0.505 nan 8.240 nan 0.000 0.512 76 A N 3.265 126.083 122.820 -0.004 0.000 2.981 76 A HA 0.407 4.726 4.320 -0.001 0.000 0.280 76 A C 0.076 177.657 177.584 -0.006 0.000 1.743 76 A CA -0.184 51.884 52.037 0.051 0.000 1.430 76 A CB -1.028 17.974 19.000 0.004 0.000 1.085 76 A HN 0.788 nan 8.150 nan 0.000 0.597 77 D N -0.405 119.974 120.400 -0.036 0.000 2.654 77 D HA 0.276 4.915 4.640 -0.001 0.000 0.255 77 D C -0.138 176.082 176.300 -0.132 0.000 1.101 77 D CA -0.612 53.285 54.000 -0.171 0.000 1.116 77 D CB 0.716 41.429 40.800 -0.144 0.000 1.348 77 D HN 0.478 nan 8.370 nan 0.000 0.609 78 H N 0.840 119.902 119.070 -0.013 0.000 2.897 78 H HA 0.119 4.674 4.556 -0.002 0.000 0.347 78 H C -0.085 175.205 175.328 -0.063 0.000 1.068 78 H CA 0.279 56.308 56.048 -0.031 0.000 1.426 78 H CB 0.502 30.219 29.762 -0.075 0.000 1.410 78 H HN 0.174 nan 8.280 nan 0.000 0.597 79 Q N 4.637 124.478 119.800 0.068 0.000 2.303 79 Q HA 0.143 4.482 4.340 -0.001 0.000 0.257 79 Q C -1.542 174.459 176.000 0.002 0.000 0.941 79 Q CA -2.030 53.749 55.803 -0.039 0.000 0.931 79 Q CB 1.523 30.216 28.738 -0.074 0.000 1.215 79 Q HN 0.479 nan 8.270 nan 0.000 0.437 80 P HA -0.206 nan 4.420 nan 0.000 0.216 80 P C 0.936 178.237 177.300 0.001 0.000 1.150 80 P CA 1.486 64.583 63.100 -0.006 0.000 0.843 80 P CB 0.242 31.933 31.700 -0.015 0.000 0.787 81 S N -0.514 115.184 115.700 -0.004 0.000 2.507 81 S HA 0.086 4.555 4.470 -0.001 0.000 0.235 81 S C 1.882 176.498 174.600 0.026 0.000 0.988 81 S CA 0.850 59.055 58.200 0.008 0.000 0.944 81 S CB -0.821 62.380 63.200 0.001 0.000 0.762 81 S HN 0.211 nan 8.310 nan 0.000 0.526 82 A N 0.413 123.256 122.820 0.037 0.000 2.470 82 A HA 0.574 4.894 4.320 -0.001 0.000 0.251 82 A C 1.668 179.296 177.584 0.074 0.000 1.245 82 A CA -0.369 51.708 52.037 0.066 0.000 0.932 82 A CB -0.290 18.769 19.000 0.098 0.000 1.037 82 A HN 0.436 nan 8.150 nan 0.000 0.522 83 L N -0.631 120.614 121.223 0.037 0.000 2.017 83 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 83 L C 3.035 179.934 176.870 0.049 0.000 1.073 83 L CA 1.549 56.398 54.840 0.015 0.000 0.745 83 L CB -0.578 41.472 42.059 -0.015 0.000 0.894 83 L HN 0.456 nan 8.230 nan 0.000 0.432 84 A N 0.032 122.877 122.820 0.041 0.000 1.855 84 A HA -0.119 4.201 4.320 -0.001 0.000 0.215 84 A C 2.564 180.167 177.584 0.032 0.000 1.191 84 A CA 1.602 53.657 52.037 0.030 0.000 0.613 84 A CB -0.801 18.212 19.000 0.023 0.000 0.829 84 A HN 0.378 nan 8.150 nan 0.000 0.442 85 A N -1.080 121.768 122.820 0.047 0.000 1.917 85 A HA -0.292 4.027 4.320 -0.001 0.000 0.219 85 A C 2.151 179.762 177.584 0.045 0.000 1.182 85 A CA 1.962 54.025 52.037 0.042 0.000 0.633 85 A CB -1.103 17.926 19.000 0.048 0.000 0.819 85 A HN 0.750 nan 8.150 nan 0.000 0.448 86 H N -0.973 118.096 119.070 -0.001 0.000 2.387 86 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 86 H C 1.864 177.186 175.328 -0.011 0.000 1.099 86 H CA 1.960 58.006 56.048 -0.003 0.000 1.315 86 H CB 0.116 29.876 29.762 -0.003 0.000 1.380 86 H HN 0.430 nan 8.280 nan 0.000 0.513 87 Q N 0.063 119.901 119.800 0.062 0.000 2.204 87 Q HA 0.054 4.394 4.340 -0.001 0.000 0.198 87 Q C 2.723 178.708 176.000 -0.024 0.000 0.946 87 Q CA 0.392 56.206 55.803 0.018 0.000 0.859 87 Q CB 0.297 29.063 28.738 0.047 0.000 0.946 87 Q HN 0.486 nan 8.270 nan 0.000 0.474 88 L N -0.977 120.230 121.223 -0.026 0.000 2.354 88 L HA 0.149 4.489 4.340 -0.001 0.000 0.212 88 L C 2.221 179.144 176.870 0.089 0.000 1.091 88 L CA 0.609 55.441 54.840 -0.014 0.000 0.828 88 L CB -0.653 41.355 42.059 -0.084 0.000 0.973 88 L HN 0.173 nan 8.230 nan 0.000 0.461 89 G N 0.755 109.568 108.800 0.022 0.000 2.547 89 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.221 89 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.221 89 G C 1.569 176.423 174.900 -0.077 0.000 1.140 89 G CA 1.445 46.523 45.100 -0.037 0.000 0.760 89 G HN 0.511 nan 8.290 nan 0.000 0.583 90 S N -0.593 115.083 115.700 -0.041 0.000 2.572 90 S HA 0.505 4.975 4.470 -0.001 0.000 0.228 90 S C 0.602 175.223 174.600 0.034 0.000 0.963 90 S CA -0.618 57.560 58.200 -0.037 0.000 0.939 90 S CB -0.028 63.134 63.200 -0.063 0.000 0.804 90 S HN 0.197 nan 8.310 nan 0.000 0.480 91 L N 2.523 123.812 121.223 0.109 0.000 2.399 91 L HA 0.460 4.799 4.340 -0.001 0.000 0.265 91 L C 0.550 177.520 176.870 0.167 0.000 1.089 91 L CA -0.784 54.119 54.840 0.104 0.000 0.802 91 L CB 1.185 43.280 42.059 0.060 0.000 1.180 91 L HN 0.321 nan 8.230 nan 0.000 0.454 92 S N 1.040 116.797 115.700 0.094 0.000 2.422 92 S HA 0.655 5.125 4.470 -0.001 0.000 0.283 92 S C -0.294 174.344 174.600 0.063 0.000 1.163 92 S CA -0.664 57.571 58.200 0.058 0.000 1.054 92 S CB 0.912 64.168 63.200 0.093 0.000 0.967 92 S HN 0.697 nan 8.310 nan 0.000 0.499 93 A N 3.951 126.688 122.820 -0.138 0.000 2.479 93 A HA 0.814 5.134 4.320 -0.001 0.000 0.296 93 A C -0.599 176.984 177.584 -0.002 0.000 1.121 93 A CA -1.057 50.884 52.037 -0.160 0.000 0.743 93 A CB 1.085 19.752 19.000 -0.555 0.000 1.323 93 A HN 0.842 nan 8.150 nan 0.000 0.415 94 I N 0.722 121.351 120.570 0.098 0.000 2.392 94 I HA 0.569 4.738 4.170 -0.001 0.000 0.295 94 I C 0.643 176.798 176.117 0.064 0.000 0.985 94 I CA -0.266 61.129 61.300 0.158 0.000 1.221 94 I CB 2.012 40.110 38.000 0.162 0.000 1.366 94 I HN 0.747 nan 8.210 nan 0.000 0.467 95 G N 3.184 112.040 108.800 0.092 0.000 2.571 95 G HA2 0.666 4.626 3.960 -0.001 0.000 0.304 95 G HA3 0.666 4.626 3.960 -0.001 0.000 0.304 95 G C -1.179 173.800 174.900 0.132 0.000 1.314 95 G CA -0.398 44.761 45.100 0.098 0.000 0.975 95 G HN 0.621 nan 8.290 nan 0.000 0.485 96 S N 0.024 115.820 115.700 0.161 0.000 2.595 96 S HA 0.853 5.322 4.470 -0.001 0.000 0.281 96 S C -1.537 173.206 174.600 0.238 0.000 1.117 96 S CA -0.811 57.509 58.200 0.199 0.000 0.873 96 S CB 2.892 66.278 63.200 0.309 0.000 1.108 96 S HN 0.708 nan 8.310 nan 0.000 0.477 97 D N -0.469 120.041 120.400 0.183 0.000 2.683 97 D HA 0.385 5.025 4.640 -0.001 0.000 0.246 97 D C -1.705 174.607 176.300 0.020 0.000 1.238 97 D CA -0.255 53.852 54.000 0.179 0.000 0.759 97 D CB 1.732 42.596 40.800 0.107 0.000 1.349 97 D HN 0.675 nan 8.370 nan 0.000 0.426 98 E N 1.088 121.291 120.200 0.005 0.000 2.320 98 E HA 0.749 5.099 4.350 -0.001 0.000 0.264 98 E C -1.351 175.204 176.600 -0.076 0.000 0.923 98 E CA -0.772 55.581 56.400 -0.078 0.000 0.796 98 E CB 1.800 31.431 29.700 -0.114 0.000 1.262 98 E HN 0.199 nan 8.360 nan 0.000 0.428 99 V N -0.605 119.244 119.914 -0.108 0.000 3.147 99 V HA 0.598 4.717 4.120 -0.001 0.000 0.306 99 V C 0.696 176.609 176.094 -0.301 0.000 1.209 99 V CA -0.006 62.163 62.300 -0.219 0.000 1.023 99 V CB 1.561 33.220 31.823 -0.272 0.000 1.059 99 V HN 1.042 nan 8.190 nan 0.000 0.435 100 G N 1.641 110.152 108.800 -0.482 0.000 2.195 100 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.246 100 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.246 100 G C 1.024 175.876 174.900 -0.081 0.000 0.984 100 G CA 1.259 46.119 45.100 -0.399 0.000 0.633 100 G HN 1.359 nan 8.290 nan 0.000 0.525 101 T N -1.552 112.987 114.554 -0.025 0.000 2.803 101 T HA 0.135 4.484 4.350 -0.001 0.000 0.269 101 T C 2.275 177.098 174.700 0.205 0.000 1.052 101 T CA 1.956 64.120 62.100 0.107 0.000 1.136 101 T CB -0.406 68.514 68.868 0.086 0.000 0.864 101 T HN 1.348 nan 8.240 nan 0.000 0.467 102 G N 0.788 109.665 108.800 0.130 0.000 3.088 102 G HA2 0.169 4.128 3.960 -0.001 0.000 0.217 102 G HA3 0.169 4.128 3.960 -0.001 0.000 0.217 102 G C -0.059 174.994 174.900 0.256 0.000 1.159 102 G CA -0.370 44.856 45.100 0.210 0.000 0.760 102 G HN 0.452 nan 8.290 nan 0.000 0.550 103 D N 0.088 120.568 120.400 0.132 0.000 2.280 103 D HA 0.122 4.762 4.640 -0.001 0.000 0.243 103 D C 0.361 176.600 176.300 -0.101 0.000 1.129 103 D CA -0.580 53.485 54.000 0.108 0.000 0.848 103 D CB 1.710 42.610 40.800 0.167 0.000 1.107 103 D HN 0.066 nan 8.370 nan 0.000 0.471 104 Y N 3.752 123.899 120.300 -0.254 0.000 2.128 104 Y HA -0.130 4.419 4.550 -0.001 0.000 0.284 104 Y C 0.169 175.666 175.900 -0.672 0.000 1.154 104 Y CA 1.339 58.997 58.100 -0.737 0.000 1.149 104 Y CB -0.014 38.108 38.460 -0.563 0.000 0.976 104 Y HN 0.280 nan 8.280 nan 0.000 0.505 105 F N 0.308 120.097 119.950 -0.269 0.000 2.377 105 F HA 0.475 5.001 4.527 -0.002 0.000 0.328 105 F C 1.036 176.698 175.800 -0.230 0.000 1.094 105 F CA 0.229 58.037 58.000 -0.319 0.000 1.093 105 F CB 0.922 39.835 39.000 -0.144 0.000 1.214 105 F HN 0.298 nan 8.300 nan 0.000 0.518 106 G N 2.114 110.873 108.800 -0.069 0.000 2.757 106 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.638 106 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.638 106 G C -3.157 171.667 174.900 -0.126 0.000 1.344 106 G CA -1.089 43.925 45.100 -0.143 0.000 0.855 106 G HN 0.518 nan 8.290 nan 0.000 0.537 107 P HA 0.683 nan 4.420 nan 0.000 0.310 107 P C -0.269 177.106 177.300 0.124 0.000 1.309 107 P CA -0.775 62.315 63.100 -0.017 0.000 0.769 107 P CB 1.258 32.943 31.700 -0.025 0.000 1.327 108 I N -0.121 120.503 120.570 0.090 0.000 2.354 108 I HA 0.291 4.460 4.170 -0.001 0.000 0.292 108 I C -0.330 175.838 176.117 0.085 0.000 0.989 108 I CA -0.958 60.401 61.300 0.098 0.000 1.188 108 I CB 1.836 39.913 38.000 0.128 0.000 1.342 108 I HN -0.038 nan 8.210 nan 0.000 0.457 109 V N 7.282 127.244 119.914 0.080 0.000 2.495 109 V HA 0.450 4.570 4.120 -0.001 0.000 0.298 109 V C -0.236 175.850 176.094 -0.013 0.000 1.031 109 V CA -0.668 61.671 62.300 0.065 0.000 0.871 109 V CB 2.215 34.126 31.823 0.146 0.000 0.988 109 V HN 0.369 nan 8.190 nan 0.000 0.432 110 V N 3.711 123.599 119.914 -0.045 0.000 2.487 110 V HA 0.878 4.997 4.120 -0.001 0.000 0.298 110 V C 0.125 176.181 176.094 -0.063 0.000 1.028 110 V CA -0.377 61.836 62.300 -0.145 0.000 0.860 110 V CB 1.747 33.404 31.823 -0.277 0.000 0.991 110 V HN 1.029 nan 8.190 nan 0.000 0.427 111 A N 3.852 126.648 122.820 -0.040 0.000 2.386 111 A HA 1.005 5.324 4.320 -0.001 0.000 0.311 111 A C -0.409 177.209 177.584 0.056 0.000 1.068 111 A CA -0.363 51.698 52.037 0.040 0.000 0.743 111 A CB 1.850 20.894 19.000 0.074 0.000 1.258 111 A HN 1.381 nan 8.150 nan 0.000 0.429 112 A N 0.643 123.522 122.820 0.099 0.000 2.371 112 A HA 0.882 5.201 4.320 -0.001 0.000 0.311 112 A C -0.259 177.420 177.584 0.159 0.000 1.068 112 A CA 0.052 52.162 52.037 0.122 0.000 0.744 112 A CB 1.333 20.403 19.000 0.117 0.000 1.239 112 A HN 2.374 nan 8.150 nan 0.000 0.435 113 A N 1.100 124.015 122.820 0.158 0.000 2.393 113 A HA 0.651 4.971 4.320 -0.001 0.000 0.306 113 A C -1.566 176.141 177.584 0.204 0.000 1.050 113 A CA -0.421 51.722 52.037 0.176 0.000 0.724 113 A CB 0.978 20.047 19.000 0.115 0.000 1.248 113 A HN 1.447 nan 8.150 nan 0.000 0.424 114 Y N 2.918 123.266 120.300 0.081 0.000 2.369 114 Y HA 0.549 5.101 4.550 0.003 0.000 0.337 114 Y C -1.076 174.877 175.900 0.089 0.000 0.961 114 Y CA -1.005 57.134 58.100 0.066 0.000 1.186 114 Y CB 1.312 39.808 38.460 0.059 0.000 1.139 114 Y HN 0.387 nan 8.280 nan 0.000 0.494 115 V N 6.804 126.513 119.914 -0.343 0.000 2.311 115 V HA 0.179 4.298 4.120 -0.001 0.000 0.275 115 V C -0.200 175.640 176.094 -0.423 0.000 1.022 115 V CA -0.820 61.326 62.300 -0.258 0.000 0.830 115 V CB 0.950 32.801 31.823 0.047 0.000 1.012 115 V HN 0.712 nan 8.190 nan 0.000 0.452 116 D N 3.464 123.583 120.400 -0.468 0.000 2.341 116 D HA 0.201 4.840 4.640 -0.001 0.000 0.245 116 D C 1.411 177.645 176.300 -0.110 0.000 1.106 116 D CA -0.131 53.686 54.000 -0.305 0.000 0.905 116 D CB 1.043 41.780 40.800 -0.105 0.000 1.202 116 D HN 0.391 nan 8.370 nan 0.000 0.426 117 R N 2.215 122.674 120.500 -0.067 0.000 2.159 117 R HA -0.166 4.173 4.340 -0.001 0.000 0.249 117 R C -0.688 175.544 176.300 -0.113 0.000 1.136 117 R CA 2.028 58.096 56.100 -0.054 0.000 0.951 117 R CB -1.317 28.962 30.300 -0.034 0.000 0.876 117 R HN 0.575 nan 8.270 nan 0.000 0.440 118 P HA -0.123 nan 4.420 nan 0.000 0.236 118 P C 0.029 177.089 177.300 -0.399 0.000 1.172 118 P CA 1.453 64.364 63.100 -0.316 0.000 0.759 118 P CB 0.127 31.588 31.700 -0.397 0.000 0.843 119 H N -1.700 117.339 119.070 -0.052 0.000 2.755 119 H HA 0.277 4.831 4.556 -0.004 0.000 0.273 119 H C 2.048 177.342 175.328 -0.057 0.000 1.055 119 H CA -0.341 55.675 56.048 -0.053 0.000 1.191 119 H CB 0.150 29.874 29.762 -0.064 0.000 1.536 119 H HN 0.135 nan 8.280 nan 0.000 0.529 120 I N 1.073 121.653 120.570 0.016 0.000 2.099 120 I HA -0.291 3.879 4.170 -0.001 0.000 0.239 120 I C 2.729 178.824 176.117 -0.036 0.000 1.066 120 I CA 1.466 62.746 61.300 -0.034 0.000 1.324 120 I CB -0.249 37.700 38.000 -0.086 0.000 1.037 120 I HN 0.156 nan 8.210 nan 0.000 0.401 121 A N 0.517 123.317 122.820 -0.033 0.000 1.883 121 A HA -0.298 4.022 4.320 -0.001 0.000 0.217 121 A C 2.399 179.976 177.584 -0.012 0.000 1.186 121 A CA 2.181 54.201 52.037 -0.028 0.000 0.624 121 A CB -0.656 18.328 19.000 -0.027 0.000 0.822 121 A HN 0.384 nan 8.150 nan 0.000 0.444 122 K N -0.622 119.784 120.400 0.010 0.000 2.009 122 K HA -0.147 4.172 4.320 -0.001 0.000 0.210 122 K C 1.857 178.458 176.600 0.002 0.000 1.049 122 K CA 1.670 57.968 56.287 0.018 0.000 0.929 122 K CB -0.266 32.267 32.500 0.056 0.000 0.714 122 K HN 0.379 nan 8.250 nan 0.000 0.440 123 I N 1.383 121.954 120.570 0.002 0.000 2.226 123 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 123 I C 2.546 178.650 176.117 -0.022 0.000 1.100 123 I CA 1.465 62.756 61.300 -0.015 0.000 1.374 123 I CB -1.590 36.402 38.000 -0.013 0.000 1.057 123 I HN 0.230 nan 8.210 nan 0.000 0.413 124 A N 0.863 123.666 122.820 -0.028 0.000 1.933 124 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 124 A C 2.492 180.063 177.584 -0.022 0.000 1.175 124 A CA 1.805 53.823 52.037 -0.032 0.000 0.628 124 A CB -0.716 18.257 19.000 -0.046 0.000 0.814 124 A HN 0.422 nan 8.150 nan 0.000 0.444 125 A N -0.490 122.319 122.820 -0.018 0.000 2.125 125 A HA 0.076 4.395 4.320 -0.001 0.000 0.219 125 A C 1.866 179.442 177.584 -0.013 0.000 1.156 125 A CA 1.082 53.111 52.037 -0.014 0.000 0.671 125 A CB -0.524 18.470 19.000 -0.011 0.000 0.794 125 A HN 0.485 nan 8.150 nan 0.000 0.459 126 L N -1.022 120.191 121.223 -0.016 0.000 2.610 126 L HA 0.097 4.436 4.340 -0.001 0.000 0.232 126 L C 1.594 178.457 176.870 -0.012 0.000 1.149 126 L CA 0.515 55.345 54.840 -0.017 0.000 0.872 126 L CB -0.439 41.605 42.059 -0.024 0.000 0.992 126 L HN 0.573 nan 8.230 nan 0.000 0.447 127 G N 0.283 109.076 108.800 -0.010 0.000 2.198 127 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.257 127 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.257 127 G C 0.810 175.708 174.900 -0.004 0.000 1.042 127 G CA 0.402 45.499 45.100 -0.006 0.000 0.791 127 G HN 0.304 nan 8.290 nan 0.000 0.502 128 V N -2.243 117.667 119.914 -0.008 0.000 3.078 128 V HA 0.214 4.333 4.120 -0.001 0.000 0.265 128 V C 1.501 177.597 176.094 0.002 0.000 1.122 128 V CA 1.763 64.061 62.300 -0.004 0.000 1.141 128 V CB -0.345 31.473 31.823 -0.007 0.000 0.735 128 V HN 0.591 nan 8.190 nan 0.000 0.498 129 K N 1.109 121.509 120.400 0.000 0.000 2.489 129 K HA -0.018 4.302 4.320 -0.001 0.000 0.278 129 K C 0.199 176.805 176.600 0.011 0.000 1.000 129 K CA 0.839 57.129 56.287 0.005 0.000 1.012 129 K CB -0.265 32.236 32.500 0.003 0.000 0.903 129 K HN 0.525 nan 8.250 nan 0.000 0.485 130 D N 2.225 122.634 120.400 0.015 0.000 2.697 130 D HA -0.170 4.470 4.640 -0.001 0.000 0.238 130 D C 0.766 177.077 176.300 0.017 0.000 1.152 130 D CA 1.238 55.249 54.000 0.018 0.000 0.666 130 D CB -0.812 39.998 40.800 0.017 0.000 1.037 130 D HN 0.634 nan 8.370 nan 0.000 0.423 131 S N -0.949 114.762 115.700 0.018 0.000 2.440 131 S HA -0.275 4.194 4.470 -0.001 0.000 0.238 131 S C 1.744 176.356 174.600 0.020 0.000 1.010 131 S CA 1.127 59.338 58.200 0.019 0.000 0.972 131 S CB 0.077 63.289 63.200 0.021 0.000 0.774 131 S HN 0.395 nan 8.310 nan 0.000 0.501 132 K N 1.272 121.683 120.400 0.019 0.000 2.057 132 K HA -0.020 4.300 4.320 -0.001 0.000 0.207 132 K C 2.384 178.995 176.600 0.017 0.000 1.049 132 K CA 1.436 57.733 56.287 0.016 0.000 0.931 132 K CB -0.413 32.097 32.500 0.017 0.000 0.714 132 K HN 0.259 nan 8.250 nan 0.000 0.440 133 Q N 0.545 120.356 119.800 0.018 0.000 2.224 133 Q HA 0.050 4.389 4.340 -0.001 0.000 0.203 133 Q C -0.087 175.925 176.000 0.019 0.000 0.970 133 Q CA 0.666 56.480 55.803 0.018 0.000 0.865 133 Q CB -0.176 28.572 28.738 0.018 0.000 0.922 133 Q HN 0.254 nan 8.270 nan 0.000 0.445 134 L N 2.190 123.425 121.223 0.020 0.000 2.490 134 L HA -0.017 4.322 4.340 -0.001 0.000 0.274 134 L C 0.383 177.269 176.870 0.027 0.000 1.201 134 L CA -0.488 54.366 54.840 0.023 0.000 0.869 134 L CB -0.053 42.021 42.059 0.024 0.000 1.123 134 L HN 0.275 nan 8.230 nan 0.000 0.484 135 N N 0.743 119.460 118.700 0.028 0.000 2.413 135 N HA 0.086 4.825 4.740 -0.001 0.000 0.266 135 N C 0.284 175.818 175.510 0.041 0.000 1.238 135 N CA -0.699 52.370 53.050 0.032 0.000 0.972 135 N CB 0.512 39.016 38.487 0.027 0.000 1.210 135 N HN 0.394 nan 8.380 nan 0.000 0.547 136 D N -0.462 119.964 120.400 0.043 0.000 2.182 136 D HA -0.150 4.490 4.640 -0.001 0.000 0.201 136 D C 1.044 177.376 176.300 0.054 0.000 0.986 136 D CA 1.162 55.193 54.000 0.053 0.000 0.847 136 D CB 0.007 40.835 40.800 0.046 0.000 0.942 136 D HN 0.573 nan 8.370 nan 0.000 0.467 137 E N 0.493 120.718 120.200 0.042 0.000 2.152 137 E HA -0.037 4.312 4.350 -0.001 0.000 0.192 137 E C 2.024 178.652 176.600 0.046 0.000 0.983 137 E CA 0.492 56.917 56.400 0.041 0.000 0.818 137 E CB -0.111 29.606 29.700 0.029 0.000 0.758 137 E HN 0.230 nan 8.360 nan 0.000 0.467 138 A N 1.097 123.942 122.820 0.041 0.000 1.929 138 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 138 A C 2.124 179.736 177.584 0.047 0.000 1.176 138 A CA 0.640 52.698 52.037 0.035 0.000 0.628 138 A CB -0.299 18.718 19.000 0.027 0.000 0.816 138 A HN 0.121 nan 8.150 nan 0.000 0.444 139 I N 0.320 120.931 120.570 0.068 0.000 2.264 139 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 139 I C 2.046 178.260 176.117 0.162 0.000 1.111 139 I CA 1.559 62.920 61.300 0.102 0.000 1.382 139 I CB -1.083 36.992 38.000 0.125 0.000 1.060 139 I HN 0.374 nan 8.210 nan 0.000 0.418 140 K N 0.299 120.805 120.400 0.177 0.000 2.288 140 K HA -0.082 4.237 4.320 -0.001 0.000 0.201 140 K C 2.140 178.812 176.600 0.120 0.000 1.048 140 K CA 0.752 57.188 56.287 0.249 0.000 0.956 140 K CB 0.058 32.663 32.500 0.176 0.000 0.746 140 K HN 0.388 nan 8.250 nan 0.000 0.461 141 R N 0.056 120.589 120.500 0.055 0.000 2.128 141 R HA 0.143 4.482 4.340 -0.001 0.000 0.211 141 R C 2.203 178.485 176.300 -0.029 0.000 1.067 141 R CA 0.574 56.681 56.100 0.012 0.000 1.010 141 R CB -0.015 30.293 30.300 0.014 0.000 0.922 141 R HN 0.089 nan 8.270 nan 0.000 0.457 142 I N 0.796 121.349 120.570 -0.029 0.000 2.339 142 I HA -0.104 4.065 4.170 -0.001 0.000 0.245 142 I C 2.598 178.645 176.117 -0.117 0.000 1.096 142 I CA 0.820 62.088 61.300 -0.055 0.000 1.408 142 I CB -0.439 37.544 38.000 -0.029 0.000 1.092 142 I HN 0.116 nan 8.210 nan 0.000 0.423 143 A N 2.400 125.127 122.820 -0.154 0.000 1.869 143 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 143 A C 0.195 177.526 177.584 -0.423 0.000 1.203 143 A CA 2.370 54.224 52.037 -0.305 0.000 0.638 143 A CB -2.281 16.464 19.000 -0.425 0.000 0.831 143 A HN 0.296 nan 8.150 nan 0.000 0.450 144 P HA -0.177 nan 4.420 nan 0.000 0.217 144 P C 1.444 178.618 177.300 -0.210 0.000 1.148 144 P CA 2.063 64.941 63.100 -0.369 0.000 0.828 144 P CB -0.203 31.334 31.700 -0.271 0.000 0.783 145 A N -0.440 122.282 122.820 -0.163 0.000 1.968 145 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 145 A C 2.349 179.862 177.584 -0.118 0.000 1.169 145 A CA 0.992 52.963 52.037 -0.110 0.000 0.638 145 A CB -1.294 17.659 19.000 -0.080 0.000 0.812 145 A HN 0.142 nan 8.150 nan 0.000 0.446 146 I N -1.135 119.344 120.570 -0.151 0.000 2.277 146 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 146 I C 2.551 178.559 176.117 -0.182 0.000 1.094 146 I CA 1.211 62.421 61.300 -0.149 0.000 1.393 146 I CB -0.310 37.598 38.000 -0.153 0.000 1.078 146 I HN 0.274 nan 8.210 nan 0.000 0.417 147 M N 0.514 119.952 119.600 -0.270 0.000 2.279 147 M HA -0.211 4.268 4.480 -0.001 0.000 0.264 147 M C 1.937 178.207 176.300 -0.050 0.000 1.062 147 M CA 1.687 56.798 55.300 -0.314 0.000 1.099 147 M CB -0.354 32.000 32.600 -0.411 0.000 1.394 147 M HN 0.296 nan 8.290 nan 0.000 0.426 148 E N -1.421 118.737 120.200 -0.070 0.000 2.479 148 E HA 0.010 4.360 4.350 -0.001 0.000 0.193 148 E C 1.006 177.575 176.600 -0.051 0.000 1.049 148 E CA 0.795 57.176 56.400 -0.030 0.000 0.870 148 E CB 0.065 29.742 29.700 -0.037 0.000 0.944 148 E HN 0.270 nan 8.360 nan 0.000 0.492 149 T N -0.037 114.465 114.554 -0.087 0.000 3.018 149 T HA 0.190 4.539 4.350 -0.001 0.000 0.246 149 T C 0.243 174.804 174.700 -0.232 0.000 1.026 149 T CA 0.016 62.025 62.100 -0.152 0.000 1.081 149 T CB 0.844 69.624 68.868 -0.146 0.000 0.970 149 T HN -0.054 nan 8.240 nan 0.000 0.475 150 V N 3.798 123.638 119.914 -0.124 0.000 2.735 150 V HA 0.441 4.561 4.120 -0.001 0.000 0.310 150 V C -2.479 173.678 176.094 0.106 0.000 1.061 150 V CA -2.318 59.938 62.300 -0.073 0.000 0.913 150 V CB 2.463 34.245 31.823 -0.069 0.000 1.005 150 V HN 0.100 nan 8.190 nan 0.000 0.428 151 P HA 0.307 nan 4.420 nan 0.000 0.275 151 P C -1.353 176.099 177.300 0.252 0.000 1.227 151 P CA 0.311 63.520 63.100 0.181 0.000 0.781 151 P CB 0.600 32.398 31.700 0.165 0.000 0.906 152 H N 0.369 119.474 119.070 0.059 0.000 2.990 152 H HA 0.809 5.367 4.556 0.003 0.000 0.343 152 H C -1.834 173.524 175.328 0.050 0.000 1.270 152 H CA -1.291 54.793 56.048 0.060 0.000 1.118 152 H CB 1.355 31.142 29.762 0.042 0.000 1.861 152 H HN 0.546 nan 8.280 nan 0.000 0.544 153 A N 0.826 123.685 122.820 0.066 0.000 2.454 153 A HA 0.681 5.001 4.320 -0.001 0.000 0.302 153 A C -1.260 176.375 177.584 0.086 0.000 1.079 153 A CA -0.582 51.459 52.037 0.008 0.000 0.731 153 A CB 1.972 20.985 19.000 0.022 0.000 1.299 153 A HN 0.437 nan 8.150 nan 0.000 0.413 154 V N 0.533 120.484 119.914 0.062 0.000 2.888 154 V HA 0.712 4.832 4.120 -0.001 0.000 0.309 154 V C -0.547 175.574 176.094 0.045 0.000 1.114 154 V CA -0.443 61.902 62.300 0.076 0.000 0.940 154 V CB 2.470 34.363 31.823 0.117 0.000 1.021 154 V HN 0.964 nan 8.190 nan 0.000 0.426 155 T N 3.025 117.599 114.554 0.033 0.000 2.881 155 T HA 0.561 4.910 4.350 -0.001 0.000 0.291 155 T C -0.706 174.007 174.700 0.022 0.000 0.990 155 T CA -0.408 61.709 62.100 0.028 0.000 0.976 155 T CB 1.588 70.477 68.868 0.035 0.000 0.970 155 T HN 0.370 nan 8.240 nan 0.000 0.438 156 V N 4.585 124.507 119.914 0.014 0.000 2.370 156 V HA 0.420 4.540 4.120 -0.001 0.000 0.283 156 V C 0.066 176.142 176.094 -0.031 0.000 1.023 156 V CA -0.872 61.430 62.300 0.003 0.000 0.857 156 V CB 1.663 33.483 31.823 -0.005 0.000 0.985 156 V HN 0.755 nan 8.190 nan 0.000 0.443 157 L N 5.015 126.218 121.223 -0.034 0.000 2.315 157 L HA 0.376 4.716 4.340 -0.001 0.000 0.278 157 L C 0.118 176.929 176.870 -0.098 0.000 1.088 157 L CA -0.327 54.450 54.840 -0.104 0.000 0.899 157 L CB 0.233 42.252 42.059 -0.066 0.000 1.277 157 L HN 0.690 nan 8.230 nan 0.000 0.431 158 D N 2.598 122.920 120.400 -0.130 0.000 2.378 158 D HA -0.067 4.573 4.640 -0.001 0.000 0.238 158 D C 0.905 177.130 176.300 -0.126 0.000 1.180 158 D CA -0.024 53.902 54.000 -0.123 0.000 0.895 158 D CB 0.926 41.656 40.800 -0.117 0.000 1.192 158 D HN 0.505 nan 8.370 nan 0.000 0.438 159 N N 1.212 119.832 118.700 -0.133 0.000 2.069 159 N HA -0.106 4.633 4.740 -0.001 0.000 0.191 159 N C -1.067 174.397 175.510 -0.077 0.000 1.031 159 N CA 1.192 54.160 53.050 -0.136 0.000 0.852 159 N CB -0.888 37.489 38.487 -0.183 0.000 1.018 159 N HN 0.450 nan 8.380 nan 0.000 0.423 160 P HA -0.174 nan 4.420 nan 0.000 0.215 160 P C 1.511 178.749 177.300 -0.104 0.000 1.153 160 P CA 1.546 64.602 63.100 -0.072 0.000 0.853 160 P CB -0.004 31.655 31.700 -0.069 0.000 0.788 161 Q N -1.236 118.452 119.800 -0.186 0.000 2.123 161 Q HA -0.175 4.164 4.340 -0.001 0.000 0.199 161 Q C 2.380 178.059 176.000 -0.536 0.000 0.966 161 Q CA 0.801 56.381 55.803 -0.372 0.000 0.845 161 Q CB -0.551 27.901 28.738 -0.477 0.000 0.907 161 Q HN 0.145 nan 8.270 nan 0.000 0.439 162 Y N 1.319 121.335 120.300 -0.475 0.000 2.097 162 Y HA -0.283 4.267 4.550 -0.001 0.000 0.282 162 Y C 1.888 177.672 175.900 -0.194 0.000 1.152 162 Y CA 2.099 59.983 58.100 -0.359 0.000 1.136 162 Y CB -0.186 38.138 38.460 -0.226 0.000 0.975 162 Y HN 0.227 nan 8.280 nan 0.000 0.498 163 N N 0.503 119.307 118.700 0.173 0.000 2.205 163 N HA -0.209 4.530 4.740 -0.001 0.000 0.186 163 N C 1.973 177.495 175.510 0.021 0.000 1.015 163 N CA 1.528 54.653 53.050 0.125 0.000 0.862 163 N CB -0.508 38.037 38.487 0.097 0.000 0.986 163 N HN 0.458 nan 8.380 nan 0.000 0.429 164 R N -0.243 120.249 120.500 -0.013 0.000 2.066 164 R HA -0.110 4.229 4.340 -0.001 0.000 0.232 164 R C 1.781 178.168 176.300 0.145 0.000 1.131 164 R CA 1.199 57.326 56.100 0.044 0.000 0.955 164 R CB -0.172 30.149 30.300 0.035 0.000 0.851 164 R HN 0.180 nan 8.270 nan 0.000 0.432 165 W N 1.241 122.469 121.300 -0.120 0.000 2.358 165 W HA -0.131 4.529 4.660 -0.001 0.000 0.303 165 W C 2.357 178.751 176.519 -0.209 0.000 1.208 165 W CA 0.471 57.718 57.345 -0.165 0.000 1.274 165 W CB -1.038 28.295 29.460 -0.212 0.000 1.138 165 W HN 0.266 nan 8.180 nan 0.000 0.515 166 Q N 1.328 121.092 119.800 -0.059 0.000 2.084 166 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 166 Q C 2.153 178.105 176.000 -0.081 0.000 0.978 166 Q CA 2.047 57.736 55.803 -0.191 0.000 0.844 166 Q CB -0.376 28.137 28.738 -0.376 0.000 0.898 166 Q HN 0.508 nan 8.270 nan 0.000 0.426 167 R N -0.909 119.581 120.500 -0.017 0.000 2.316 167 R HA 0.106 4.445 4.340 -0.001 0.000 0.202 167 R C 1.646 177.954 176.300 0.013 0.000 1.029 167 R CA 1.114 57.222 56.100 0.013 0.000 1.018 167 R CB -0.113 30.207 30.300 0.034 0.000 0.888 167 R HN -0.089 nan 8.270 nan 0.000 0.471 168 S N -0.581 115.125 115.700 0.010 0.000 2.556 168 S HA 0.243 4.713 4.470 -0.001 0.000 0.216 168 S C 1.006 175.594 174.600 -0.019 0.000 0.970 168 S CA 0.413 58.614 58.200 0.002 0.000 0.912 168 S CB 0.730 63.935 63.200 0.008 0.000 0.790 168 S HN 0.775 nan 8.310 nan 0.000 0.504 169 G N 1.216 109.999 108.800 -0.028 0.000 2.184 169 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.206 169 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.206 169 G C 0.098 174.964 174.900 -0.057 0.000 0.995 169 G CA -0.047 45.034 45.100 -0.032 0.000 0.651 169 G HN 0.444 nan 8.290 nan 0.000 0.511 170 M N 3.175 122.723 119.600 -0.087 0.000 2.184 170 M HA 0.379 4.858 4.480 -0.001 0.000 0.351 170 M C -1.810 174.409 176.300 -0.134 0.000 1.395 170 M CA -1.588 53.634 55.300 -0.130 0.000 1.117 170 M CB 0.847 33.349 32.600 -0.163 0.000 1.708 170 M HN 0.096 nan 8.290 nan 0.000 0.468 171 P HA 0.073 nan 4.420 nan 0.000 0.276 171 P C -0.384 176.869 177.300 -0.079 0.000 1.244 171 P CA -0.161 62.899 63.100 -0.066 0.000 0.801 171 P CB 0.694 32.392 31.700 -0.003 0.000 1.006 172 Q N 0.167 119.979 119.800 0.020 0.000 2.152 172 Q HA -0.155 4.184 4.340 -0.001 0.000 0.206 172 Q C 1.944 177.981 176.000 0.061 0.000 0.985 172 Q CA 2.769 58.618 55.803 0.077 0.000 0.863 172 Q CB -0.645 28.219 28.738 0.209 0.000 0.904 172 Q HN 0.672 nan 8.270 nan 0.000 0.422 173 T N -1.021 113.578 114.554 0.074 0.000 2.720 173 T HA -0.202 4.147 4.350 -0.001 0.000 0.268 173 T C 1.733 176.388 174.700 -0.076 0.000 1.037 173 T CA 1.472 63.663 62.100 0.150 0.000 1.144 173 T CB -0.194 68.840 68.868 0.276 0.000 0.864 173 T HN 0.180 nan 8.240 nan 0.000 0.444 174 K N 0.415 120.506 120.400 -0.516 0.000 2.148 174 K HA 0.086 4.406 4.320 -0.001 0.000 0.204 174 K C 2.464 178.879 176.600 -0.309 0.000 1.050 174 K CA 0.866 56.617 56.287 -0.895 0.000 0.942 174 K CB -0.248 31.651 32.500 -1.002 0.000 0.724 174 K HN 0.408 nan 8.250 nan 0.000 0.446 175 M N 0.486 120.018 119.600 -0.114 0.000 2.099 175 M HA -0.173 4.306 4.480 -0.001 0.000 0.262 175 M C 1.956 178.336 176.300 0.133 0.000 1.067 175 M CA 1.753 57.104 55.300 0.085 0.000 1.124 175 M CB -0.148 32.526 32.600 0.124 0.000 1.353 175 M HN 0.015 nan 8.290 nan 0.000 0.410 176 K N 0.512 120.986 120.400 0.122 0.000 2.032 176 K HA -0.117 4.203 4.320 -0.001 0.000 0.209 176 K C 2.138 178.970 176.600 0.387 0.000 1.048 176 K CA 1.573 57.953 56.287 0.154 0.000 0.927 176 K CB -0.429 32.017 32.500 -0.090 0.000 0.712 176 K HN 0.296 nan 8.250 nan 0.000 0.441 177 A N 1.680 124.747 122.820 0.412 0.000 1.883 177 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 177 A C 2.192 179.871 177.584 0.158 0.000 1.186 177 A CA 1.427 53.682 52.037 0.364 0.000 0.624 177 A CB -0.794 18.252 19.000 0.077 0.000 0.822 177 A HN 0.169 nan 8.150 nan 0.000 0.444 178 L N -0.829 120.429 121.223 0.060 0.000 2.046 178 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 178 L C 2.625 179.572 176.870 0.128 0.000 1.077 178 L CA 1.223 56.082 54.840 0.032 0.000 0.747 178 L CB -0.619 41.408 42.059 -0.052 0.000 0.896 178 L HN 0.380 nan 8.230 nan 0.000 0.432 179 L N -1.250 120.080 121.223 0.178 0.000 2.046 179 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 179 L C 2.554 179.490 176.870 0.110 0.000 1.077 179 L CA 1.261 56.183 54.840 0.137 0.000 0.747 179 L CB -0.672 41.441 42.059 0.091 0.000 0.896 179 L HN 0.255 nan 8.230 nan 0.000 0.432 180 H N -0.763 118.413 119.070 0.177 0.000 2.321 180 H HA -0.172 4.382 4.556 -0.002 0.000 0.300 180 H C 2.249 177.699 175.328 0.204 0.000 1.087 180 H CA 1.949 58.127 56.048 0.218 0.000 1.319 180 H CB -0.084 29.901 29.762 0.372 0.000 1.379 180 H HN 0.289 nan 8.280 nan 0.000 0.501 181 N N 1.028 119.922 118.700 0.323 0.000 2.120 181 N HA -0.174 4.566 4.740 -0.001 0.000 0.188 181 N C 1.611 177.206 175.510 0.143 0.000 1.024 181 N CA 1.098 54.273 53.050 0.209 0.000 0.852 181 N CB 0.082 38.624 38.487 0.091 0.000 1.003 181 N HN 0.341 nan 8.380 nan 0.000 0.424 182 R N -0.446 120.124 120.500 0.117 0.000 2.148 182 R HA 0.029 4.369 4.340 -0.001 0.000 0.223 182 R C 2.014 178.362 176.300 0.080 0.000 1.088 182 R CA 1.243 57.396 56.100 0.089 0.000 0.985 182 R CB -0.103 30.250 30.300 0.087 0.000 0.880 182 R HN 0.242 nan 8.270 nan 0.000 0.451 183 T N 1.279 115.883 114.554 0.085 0.000 2.896 183 T HA 0.028 4.377 4.350 -0.001 0.000 0.263 183 T C 1.828 176.576 174.700 0.079 0.000 1.050 183 T CA 0.722 62.860 62.100 0.065 0.000 1.140 183 T CB 0.009 68.898 68.868 0.034 0.000 0.877 183 T HN 0.098 nan 8.240 nan 0.000 0.457 184 L N 0.799 122.090 121.223 0.112 0.000 2.083 184 L HA -0.068 4.272 4.340 -0.001 0.000 0.209 184 L C 2.634 179.553 176.870 0.080 0.000 1.083 184 L CA 0.763 55.671 54.840 0.113 0.000 0.752 184 L CB -0.713 41.439 42.059 0.155 0.000 0.899 184 L HN 0.133 nan 8.230 nan 0.000 0.433 185 V N 0.150 120.112 119.914 0.079 0.000 2.287 185 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 185 V C 2.518 178.633 176.094 0.035 0.000 1.053 185 V CA 1.867 64.201 62.300 0.056 0.000 1.027 185 V CB -0.506 31.351 31.823 0.056 0.000 0.646 185 V HN 0.433 nan 8.190 nan 0.000 0.447 186 K N -0.578 119.843 120.400 0.035 0.000 2.032 186 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 186 K C 2.086 178.690 176.600 0.006 0.000 1.048 186 K CA 1.582 57.880 56.287 0.018 0.000 0.927 186 K CB -0.399 32.111 32.500 0.018 0.000 0.712 186 K HN 0.256 nan 8.250 nan 0.000 0.441 187 L N 0.850 122.082 121.223 0.016 0.000 2.072 187 L HA -0.106 4.233 4.340 -0.001 0.000 0.205 187 L C 2.023 178.876 176.870 -0.029 0.000 1.079 187 L CA 1.332 56.175 54.840 0.005 0.000 0.752 187 L CB -0.239 41.846 42.059 0.043 0.000 0.906 187 L HN -0.096 nan 8.230 nan 0.000 0.436 188 V N -0.089 119.813 119.914 -0.020 0.000 2.343 188 V HA -0.286 3.834 4.120 -0.001 0.000 0.247 188 V C 2.202 178.267 176.094 -0.049 0.000 1.051 188 V CA 1.996 64.267 62.300 -0.049 0.000 1.036 188 V CB -0.683 31.132 31.823 -0.013 0.000 0.654 188 V HN 0.445 nan 8.190 nan 0.000 0.451 189 D N 0.263 120.649 120.400 -0.023 0.000 2.144 189 D HA -0.078 4.562 4.640 -0.001 0.000 0.200 189 D C 2.185 178.468 176.300 -0.028 0.000 0.978 189 D CA 1.506 55.494 54.000 -0.020 0.000 0.833 189 D CB -0.299 40.497 40.800 -0.007 0.000 0.961 189 D HN 0.446 nan 8.370 nan 0.000 0.470 190 A N 1.057 123.859 122.820 -0.030 0.000 1.969 190 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 190 A C 2.229 179.792 177.584 -0.035 0.000 1.169 190 A CA 0.982 53.002 52.037 -0.029 0.000 0.635 190 A CB -0.702 18.279 19.000 -0.031 0.000 0.810 190 A HN 0.431 nan 8.150 nan 0.000 0.445 191 I N -3.370 117.160 120.570 -0.068 0.000 3.419 191 I HA 0.382 4.552 4.170 -0.001 0.000 0.286 191 I C 1.155 177.221 176.117 -0.084 0.000 1.268 191 I CA 0.092 61.335 61.300 -0.094 0.000 1.414 191 I CB -0.425 37.419 38.000 -0.261 0.000 1.074 191 I HN 0.158 nan 8.210 nan 0.000 0.457 192 A N 2.648 125.427 122.820 -0.069 0.000 2.507 192 A HA 0.224 4.544 4.320 -0.001 0.000 0.235 192 A C -0.997 176.573 177.584 -0.024 0.000 1.070 192 A CA -0.611 51.398 52.037 -0.047 0.000 0.768 192 A CB -0.613 18.366 19.000 -0.034 0.000 1.011 192 A HN 0.261 nan 8.150 nan 0.000 0.502 193 P HA 0.036 nan 4.420 nan 0.000 0.225 193 P C 0.533 177.821 177.300 -0.021 0.000 1.148 193 P CA 1.242 64.335 63.100 -0.013 0.000 0.779 193 P CB -0.087 31.613 31.700 -0.002 0.000 0.780 194 A N 0.388 123.191 122.820 -0.028 0.000 2.448 194 A HA 0.143 4.462 4.320 -0.001 0.000 0.239 194 A C 0.189 177.719 177.584 -0.091 0.000 1.080 194 A CA 0.359 52.374 52.037 -0.037 0.000 0.779 194 A CB -0.038 18.948 19.000 -0.025 0.000 1.026 194 A HN 0.107 nan 8.150 nan 0.000 0.499 195 E N 1.098 121.255 120.200 -0.072 0.000 2.275 195 E HA 0.390 4.740 4.350 -0.001 0.000 0.270 195 E C -2.682 173.884 176.600 -0.057 0.000 0.882 195 E CA -1.825 54.526 56.400 -0.083 0.000 0.758 195 E CB 2.075 31.758 29.700 -0.028 0.000 1.195 195 E HN 0.608 nan 8.360 nan 0.000 0.419 196 P HA 0.043 nan 4.420 nan 0.000 0.271 196 P C -0.223 177.134 177.300 0.095 0.000 1.216 196 P CA 0.155 63.290 63.100 0.058 0.000 0.776 196 P CB 1.061 32.778 31.700 0.028 0.000 0.881 197 E N 0.952 121.230 120.200 0.130 0.000 2.274 197 E HA 0.120 4.469 4.350 -0.001 0.000 0.194 197 E C 0.586 177.246 176.600 0.099 0.000 0.996 197 E CA 0.559 57.016 56.400 0.094 0.000 0.840 197 E CB 0.179 29.929 29.700 0.083 0.000 0.772 197 E HN 0.607 nan 8.360 nan 0.000 0.491 198 A N 0.612 123.488 122.820 0.092 0.000 2.604 198 A HA 0.625 4.944 4.320 -0.001 0.000 0.295 198 A C -1.477 176.173 177.584 0.110 0.000 1.067 198 A CA -0.673 51.437 52.037 0.122 0.000 0.683 198 A CB 1.279 20.254 19.000 -0.041 0.000 1.281 198 A HN 0.068 nan 8.150 nan 0.000 0.407 199 I N 1.969 122.662 120.570 0.204 0.000 2.468 199 I HA 0.364 4.533 4.170 -0.001 0.000 0.284 199 I C -1.065 175.154 176.117 0.170 0.000 1.038 199 I CA -0.128 61.261 61.300 0.148 0.000 1.083 199 I CB 1.486 39.569 38.000 0.140 0.000 1.223 199 I HN 0.485 nan 8.210 nan 0.000 0.443 200 I N 7.126 127.751 120.570 0.091 0.000 2.354 200 I HA 0.507 4.677 4.170 -0.001 0.000 0.292 200 I C -0.364 175.796 176.117 0.071 0.000 0.989 200 I CA -0.472 60.877 61.300 0.082 0.000 1.188 200 I CB 1.469 39.489 38.000 0.034 0.000 1.342 200 I HN 0.366 nan 8.210 nan 0.000 0.457 201 I N 4.401 124.985 120.570 0.023 0.000 2.608 201 I HA 0.273 4.443 4.170 -0.001 0.000 0.295 201 I C -0.094 175.996 176.117 -0.045 0.000 1.049 201 I CA -0.781 60.502 61.300 -0.029 0.000 1.063 201 I CB 2.105 39.973 38.000 -0.220 0.000 1.248 201 I HN 0.546 nan 8.210 nan 0.000 0.424 202 D N 4.320 124.741 120.400 0.035 0.000 2.382 202 D HA -0.055 4.585 4.640 -0.001 0.000 0.240 202 D C 0.034 176.317 176.300 -0.028 0.000 1.146 202 D CA 0.260 54.300 54.000 0.065 0.000 0.897 202 D CB 1.176 42.074 40.800 0.163 0.000 1.197 202 D HN 0.586 nan 8.370 nan 0.000 0.432 203 E N 3.060 123.229 120.200 -0.051 0.000 2.392 203 E HA -0.009 4.340 4.350 -0.001 0.000 0.307 203 E C 0.698 177.232 176.600 -0.110 0.000 1.505 203 E CA -0.406 55.898 56.400 -0.160 0.000 1.716 203 E CB -0.717 28.930 29.700 -0.089 0.000 1.450 203 E HN 0.433 nan 8.360 nan 0.000 0.484 204 F N 1.096 121.010 119.950 -0.061 0.000 2.722 204 F HA 0.115 4.641 4.527 -0.001 0.000 0.298 204 F C -0.320 175.497 175.800 0.028 0.000 1.175 204 F CA -0.415 57.581 58.000 -0.006 0.000 1.462 204 F CB -0.301 38.703 39.000 0.008 0.000 1.111 204 F HN 0.018 nan 8.300 nan 0.000 0.592 205 L N -2.996 118.023 121.223 -0.340 0.000 2.921 205 L HA 0.449 4.789 4.340 -0.001 0.000 0.261 205 L C -0.840 175.902 176.870 -0.215 0.000 0.984 205 L CA -2.474 52.247 54.840 -0.198 0.000 0.951 205 L CB 0.537 42.521 42.059 -0.126 0.000 1.495 205 L HN -0.223 nan 8.230 nan 0.000 0.414 206 K N 0.834 121.172 120.400 -0.103 0.000 2.550 206 K HA 0.123 4.443 4.320 -0.001 0.000 0.280 206 K C 1.195 177.757 176.600 -0.065 0.000 0.987 206 K CA 0.482 56.724 56.287 -0.074 0.000 1.048 206 K CB 0.479 32.953 32.500 -0.044 0.000 0.879 206 K HN 0.686 nan 8.250 nan 0.000 0.491 207 R N 2.062 122.545 120.500 -0.028 0.000 2.096 207 R HA -0.264 4.075 4.340 -0.001 0.000 0.240 207 R C 1.480 177.908 176.300 0.213 0.000 1.139 207 R CA 2.213 58.359 56.100 0.077 0.000 0.952 207 R CB -0.159 30.211 30.300 0.117 0.000 0.854 207 R HN 0.825 nan 8.270 nan 0.000 0.436 208 D N -0.247 120.222 120.400 0.115 0.000 2.104 208 D HA -0.121 4.519 4.640 -0.001 0.000 0.194 208 D C 1.710 178.029 176.300 0.030 0.000 0.994 208 D CA 1.819 55.873 54.000 0.090 0.000 0.830 208 D CB -0.156 40.653 40.800 0.015 0.000 0.959 208 D HN 0.173 nan 8.370 nan 0.000 0.452 209 S N -1.052 114.616 115.700 -0.053 0.000 2.383 209 S HA -0.147 4.322 4.470 -0.001 0.000 0.227 209 S C 1.703 176.172 174.600 -0.219 0.000 1.026 209 S CA 0.773 58.847 58.200 -0.209 0.000 0.981 209 S CB -0.512 62.565 63.200 -0.205 0.000 0.818 209 S HN 0.428 nan 8.310 nan 0.000 0.472 210 Y N 1.680 121.860 120.300 -0.199 0.000 2.070 210 Y HA -0.229 4.321 4.550 0.000 0.000 0.280 210 Y C 1.776 177.557 175.900 -0.197 0.000 1.148 210 Y CA 1.584 59.542 58.100 -0.236 0.000 1.125 210 Y CB -0.741 37.432 38.460 -0.478 0.000 0.975 210 Y HN 0.234 nan 8.280 nan 0.000 0.492 211 F N -0.236 119.672 119.950 -0.070 0.000 2.234 211 F HA -0.121 4.406 4.527 -0.001 0.000 0.299 211 F C 2.614 178.336 175.800 -0.130 0.000 1.087 211 F CA 1.217 59.139 58.000 -0.130 0.000 1.340 211 F CB -0.425 38.579 39.000 0.007 0.000 1.031 211 F HN -0.057 nan 8.300 nan 0.000 0.500 212 R N 0.023 120.535 120.500 0.021 0.000 2.105 212 R HA -0.197 4.143 4.340 -0.001 0.000 0.239 212 R C 2.034 178.299 176.300 -0.057 0.000 1.135 212 R CA 1.617 57.680 56.100 -0.061 0.000 0.967 212 R CB -1.084 29.116 30.300 -0.167 0.000 0.861 212 R HN 0.366 nan 8.270 nan 0.000 0.442 213 Y N 0.007 120.245 120.300 -0.104 0.000 2.421 213 Y HA -0.091 4.458 4.550 -0.001 0.000 0.292 213 Y C 1.864 177.670 175.900 -0.157 0.000 1.136 213 Y CA 0.290 58.310 58.100 -0.132 0.000 1.255 213 Y CB 0.161 38.528 38.460 -0.155 0.000 0.991 213 Y HN -0.021 nan 8.280 nan 0.000 0.552 214 L N -0.877 120.331 121.223 -0.024 0.000 2.611 214 L HA -0.021 4.318 4.340 -0.001 0.000 0.229 214 L C 2.327 179.196 176.870 -0.002 0.000 1.137 214 L CA 0.112 54.919 54.840 -0.054 0.000 0.901 214 L CB -0.326 41.668 42.059 -0.109 0.000 1.098 214 L HN 0.128 nan 8.230 nan 0.000 0.456 215 S N 1.385 117.092 115.700 0.011 0.000 2.381 215 S HA -0.287 4.183 4.470 -0.001 0.000 0.230 215 S C 1.302 175.899 174.600 -0.005 0.000 1.052 215 S CA 2.421 60.626 58.200 0.008 0.000 1.068 215 S CB -0.108 63.094 63.200 0.004 0.000 0.918 215 S HN 0.530 nan 8.310 nan 0.000 0.448 216 D N 1.025 121.413 120.400 -0.020 0.000 2.340 216 D HA 0.160 4.799 4.640 -0.001 0.000 0.220 216 D C 0.250 176.531 176.300 -0.032 0.000 1.039 216 D CA 0.138 54.120 54.000 -0.031 0.000 0.866 216 D CB 0.019 40.789 40.800 -0.049 0.000 0.913 216 D HN 0.374 nan 8.370 nan 0.000 0.523 217 E N 1.224 121.408 120.200 -0.027 0.000 2.414 217 E HA -0.052 4.297 4.350 -0.001 0.000 0.263 217 E C 0.662 177.260 176.600 -0.004 0.000 1.000 217 E CA 0.246 56.634 56.400 -0.019 0.000 0.914 217 E CB 0.736 30.430 29.700 -0.009 0.000 0.948 217 E HN 0.208 nan 8.360 nan 0.000 0.444 218 D N 2.342 122.741 120.400 -0.002 0.000 2.224 218 D HA -0.078 4.562 4.640 -0.001 0.000 0.205 218 D C 0.202 176.511 176.300 0.013 0.000 0.965 218 D CA 1.130 55.132 54.000 0.003 0.000 0.852 218 D CB 0.394 41.195 40.800 0.003 0.000 0.947 218 D HN 0.185 nan 8.370 nan 0.000 0.494 219 R N 0.194 120.708 120.500 0.022 0.000 2.532 219 R HA 0.571 4.911 4.340 -0.001 0.000 0.297 219 R C -0.718 175.614 176.300 0.054 0.000 0.984 219 R CA -0.434 55.687 56.100 0.035 0.000 0.884 219 R CB 2.248 32.568 30.300 0.034 0.000 1.182 219 R HN -0.107 nan 8.270 nan 0.000 0.442 220 I N 4.499 125.112 120.570 0.072 0.000 2.418 220 I HA 0.371 4.541 4.170 -0.001 0.000 0.287 220 I C -0.083 176.126 176.117 0.155 0.000 1.008 220 I CA -0.677 60.696 61.300 0.123 0.000 1.104 220 I CB 2.069 40.154 38.000 0.142 0.000 1.264 220 I HN 0.450 nan 8.210 nan 0.000 0.438 221 I N 7.022 127.712 120.570 0.200 0.000 2.291 221 I HA 0.236 4.405 4.170 -0.001 0.000 0.292 221 I C 1.213 177.528 176.117 0.331 0.000 1.064 221 I CA 0.053 61.474 61.300 0.202 0.000 1.269 221 I CB 0.506 38.608 38.000 0.171 0.000 1.418 221 I HN 0.738 nan 8.210 nan 0.000 0.485 222 R N 3.709 124.342 120.500 0.221 0.000 2.412 222 R HA 0.140 4.479 4.340 -0.001 0.000 0.212 222 R C -0.128 176.194 176.300 0.036 0.000 0.878 222 R CA -0.394 55.801 56.100 0.158 0.000 1.022 222 R CB -0.114 30.087 30.300 -0.165 0.000 1.265 222 R HN 0.454 nan 8.270 nan 0.000 0.620 223 E N 2.947 123.160 120.200 0.021 0.000 2.498 223 E HA 0.046 4.395 4.350 -0.001 0.000 0.252 223 E C -0.497 176.107 176.600 0.007 0.000 1.025 223 E CA -0.051 56.346 56.400 -0.006 0.000 0.938 223 E CB 0.247 29.949 29.700 0.003 0.000 0.947 223 E HN 0.225 nan 8.360 nan 0.000 0.478 224 R N 0.281 120.757 120.500 -0.041 0.000 3.651 224 R HA -0.139 4.201 4.340 -0.001 0.000 0.292 224 R C -0.859 175.416 176.300 -0.043 0.000 1.161 224 R CA 0.646 56.719 56.100 -0.046 0.000 0.787 224 R CB -2.149 28.190 30.300 0.064 0.000 1.249 224 R HN 0.445 nan 8.270 nan 0.000 0.476 225 V N 2.057 121.929 119.914 -0.071 0.000 2.432 225 V HA 0.200 4.320 4.120 -0.001 0.000 0.275 225 V C 0.626 176.650 176.094 -0.117 0.000 1.043 225 V CA -0.189 62.133 62.300 0.037 0.000 0.925 225 V CB 1.221 33.175 31.823 0.219 0.000 0.985 225 V HN 0.187 nan 8.190 nan 0.000 0.466 226 H N 3.265 122.358 119.070 0.037 0.000 2.539 226 H HA 0.317 4.873 4.556 0.001 0.000 0.332 226 H C -0.958 174.351 175.328 -0.033 0.000 1.031 226 H CA -0.581 55.475 56.048 0.013 0.000 1.206 226 H CB 1.607 31.378 29.762 0.014 0.000 1.446 226 H HN 0.548 nan 8.280 nan 0.000 0.496 227 C N 6.277 125.600 119.300 0.038 0.000 2.203 227 C HA 0.414 4.873 4.460 -0.001 0.000 0.325 227 C C 0.431 175.410 174.990 -0.018 0.000 1.156 227 C CA -0.638 58.338 59.018 -0.070 0.000 1.597 227 C CB -1.516 26.136 27.740 -0.147 0.000 2.148 227 C HN 0.505 nan 8.230 nan 0.000 0.472 228 L N 6.023 127.244 121.223 -0.003 0.000 2.354 228 L HA 0.605 4.945 4.340 -0.001 0.000 0.269 228 L C -2.238 174.639 176.870 0.012 0.000 1.005 228 L CA -1.916 52.933 54.840 0.016 0.000 0.819 228 L CB 2.196 44.277 42.059 0.037 0.000 1.311 228 L HN 0.302 nan 8.230 nan 0.000 0.423 229 P HA 0.085 nan 4.420 nan 0.000 0.280 229 P C -0.722 176.598 177.300 0.034 0.000 1.244 229 P CA -0.332 62.782 63.100 0.023 0.000 0.784 229 P CB 1.160 32.871 31.700 0.018 0.000 0.913 230 K N 1.850 122.276 120.400 0.043 0.000 3.278 230 K HA -0.201 4.118 4.320 -0.001 0.000 0.270 230 K C 1.173 177.801 176.600 0.046 0.000 0.955 230 K CA 0.853 57.167 56.287 0.045 0.000 0.723 230 K CB -2.001 30.521 32.500 0.037 0.000 1.382 230 K HN 0.579 nan 8.250 nan 0.000 0.461 231 A N 0.659 123.511 122.820 0.053 0.000 2.076 231 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 231 A C 1.843 179.467 177.584 0.067 0.000 1.160 231 A CA 1.767 53.839 52.037 0.058 0.000 0.653 231 A CB -0.369 18.668 19.000 0.063 0.000 0.801 231 A HN 0.698 nan 8.150 nan 0.000 0.455 232 E N 0.502 120.740 120.200 0.063 0.000 2.472 232 E HA -0.095 4.254 4.350 -0.001 0.000 0.200 232 E C 1.372 178.000 176.600 0.045 0.000 1.046 232 E CA 1.335 57.771 56.400 0.060 0.000 0.871 232 E CB -0.370 29.361 29.700 0.052 0.000 0.806 232 E HN 0.579 nan 8.360 nan 0.000 0.533 233 S N -0.921 114.804 115.700 0.042 0.000 2.556 233 S HA 0.135 4.605 4.470 -0.001 0.000 0.216 233 S C 1.567 176.185 174.600 0.030 0.000 0.970 233 S CA 0.060 58.279 58.200 0.030 0.000 0.912 233 S CB 0.473 63.691 63.200 0.030 0.000 0.790 233 S HN 0.150 nan 8.310 nan 0.000 0.504 234 V N 0.773 120.715 119.914 0.047 0.000 2.685 234 V HA 0.258 4.378 4.120 -0.001 0.000 0.244 234 V C 0.805 176.949 176.094 0.084 0.000 1.054 234 V CA 0.788 63.120 62.300 0.054 0.000 1.076 234 V CB -0.324 31.532 31.823 0.055 0.000 0.725 234 V HN 0.683 nan 8.190 nan 0.000 0.467 235 H N -1.524 117.543 119.070 -0.005 0.000 3.038 235 H HA 0.277 4.834 4.556 0.003 0.000 0.362 235 H C 0.149 175.477 175.328 0.001 0.000 1.167 235 H CA -0.266 55.777 56.048 -0.009 0.000 1.197 235 H CB 2.651 32.405 29.762 -0.013 0.000 1.840 235 H HN -0.163 nan 8.280 nan 0.000 0.540 236 V N 3.075 122.876 119.914 -0.188 0.000 2.720 236 V HA -0.223 3.896 4.120 -0.001 0.000 0.256 236 V C 2.345 178.519 176.094 0.134 0.000 1.082 236 V CA 2.036 64.318 62.300 -0.030 0.000 1.101 236 V CB -0.806 30.947 31.823 -0.117 0.000 0.693 236 V HN 0.769 nan 8.190 nan 0.000 0.479 237 S N -0.063 115.878 115.700 0.403 0.000 2.419 237 S HA -0.150 4.320 4.470 -0.001 0.000 0.233 237 S C 1.870 176.561 174.600 0.151 0.000 1.016 237 S CA 1.504 59.849 58.200 0.241 0.000 0.974 237 S CB -0.506 62.795 63.200 0.168 0.000 0.786 237 S HN 0.377 nan 8.310 nan 0.000 0.492 238 V N 2.424 122.433 119.914 0.158 0.000 2.283 238 V HA -0.033 4.087 4.120 -0.001 0.000 0.243 238 V C 3.145 179.290 176.094 0.085 0.000 1.039 238 V CA 1.545 63.913 62.300 0.114 0.000 1.016 238 V CB -1.499 30.391 31.823 0.111 0.000 0.650 238 V HN 0.640 nan 8.190 nan 0.000 0.449 239 A N 0.100 122.962 122.820 0.071 0.000 1.940 239 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 239 A C 2.409 180.014 177.584 0.036 0.000 1.176 239 A CA 2.146 54.210 52.037 0.045 0.000 0.631 239 A CB -0.765 18.252 19.000 0.029 0.000 0.814 239 A HN 0.569 nan 8.150 nan 0.000 0.446 240 A N -0.074 122.769 122.820 0.038 0.000 1.877 240 A HA 0.143 4.462 4.320 -0.001 0.000 0.216 240 A C 2.525 180.120 177.584 0.019 0.000 1.186 240 A CA 2.152 54.199 52.037 0.016 0.000 0.620 240 A CB -1.084 17.928 19.000 0.019 0.000 0.822 240 A HN 1.101 nan 8.150 nan 0.000 0.443 241 A N -0.505 122.345 122.820 0.050 0.000 1.933 241 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 241 A C 2.429 180.042 177.584 0.049 0.000 1.175 241 A CA 2.107 54.179 52.037 0.059 0.000 0.628 241 A CB -0.831 18.221 19.000 0.087 0.000 0.814 241 A HN 0.468 nan 8.150 nan 0.000 0.444 242 S N -0.133 115.596 115.700 0.048 0.000 2.356 242 S HA -0.108 4.361 4.470 -0.001 0.000 0.223 242 S C 1.801 176.423 174.600 0.037 0.000 1.032 242 S CA 1.481 59.704 58.200 0.039 0.000 1.005 242 S CB -0.472 62.750 63.200 0.037 0.000 0.867 242 S HN 0.554 nan 8.310 nan 0.000 0.449 243 I N 1.247 121.836 120.570 0.030 0.000 2.226 243 I HA -0.167 4.002 4.170 -0.001 0.000 0.245 243 I C 2.031 178.180 176.117 0.053 0.000 1.100 243 I CA 1.139 62.459 61.300 0.034 0.000 1.374 243 I CB -0.354 37.650 38.000 0.006 0.000 1.057 243 I HN 0.250 nan 8.210 nan 0.000 0.413 244 I N 0.655 121.237 120.570 0.020 0.000 2.179 244 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 244 I C 2.842 179.031 176.117 0.120 0.000 1.088 244 I CA 1.298 62.613 61.300 0.024 0.000 1.357 244 I CB -0.538 37.429 38.000 -0.053 0.000 1.051 244 I HN 0.180 nan 8.210 nan 0.000 0.409 245 A N 1.070 123.944 122.820 0.090 0.000 1.883 245 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 245 A C 2.399 180.062 177.584 0.131 0.000 1.186 245 A CA 1.748 53.841 52.037 0.094 0.000 0.624 245 A CB -0.672 18.353 19.000 0.042 0.000 0.822 245 A HN 0.328 nan 8.150 nan 0.000 0.444 246 R N -2.386 118.180 120.500 0.110 0.000 2.096 246 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 246 R C 2.169 178.587 176.300 0.196 0.000 1.127 246 R CA 1.636 57.813 56.100 0.129 0.000 0.968 246 R CB -0.494 29.855 30.300 0.081 0.000 0.861 246 R HN 0.747 nan 8.270 nan 0.000 0.440 247 Y N 0.999 121.339 120.300 0.067 0.000 2.163 247 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 247 Y C 2.108 178.044 175.900 0.060 0.000 1.136 247 Y CA 1.337 59.467 58.100 0.050 0.000 1.147 247 Y CB -0.177 38.290 38.460 0.012 0.000 0.987 247 Y HN -0.246 nan 8.280 nan 0.000 0.509 248 V N 0.213 120.229 119.914 0.170 0.000 2.343 248 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 248 V C 2.165 178.263 176.094 0.007 0.000 1.051 248 V CA 2.078 64.419 62.300 0.069 0.000 1.036 248 V CB -1.032 30.879 31.823 0.147 0.000 0.654 248 V HN 0.539 nan 8.190 nan 0.000 0.451 249 F N 0.429 120.348 119.950 -0.051 0.000 2.069 249 F HA -0.212 4.314 4.527 -0.002 0.000 0.298 249 F C 2.105 177.847 175.800 -0.097 0.000 1.113 249 F CA 1.791 59.754 58.000 -0.062 0.000 1.214 249 F CB -0.312 38.667 39.000 -0.035 0.000 0.978 249 F HN 0.019 nan 8.300 nan 0.000 0.474 250 L N 0.058 121.283 121.223 0.003 0.000 2.079 250 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 250 L C 2.510 179.221 176.870 -0.265 0.000 1.081 250 L CA 1.961 56.724 54.840 -0.128 0.000 0.752 250 L CB -0.803 41.210 42.059 -0.076 0.000 0.896 250 L HN 0.300 nan 8.230 nan 0.000 0.433 251 E N -0.081 119.931 120.200 -0.314 0.000 2.047 251 E HA -0.218 4.131 4.350 -0.001 0.000 0.191 251 E C 2.074 178.527 176.600 -0.246 0.000 0.987 251 E CA 0.979 57.199 56.400 -0.299 0.000 0.799 251 E CB 0.190 29.696 29.700 -0.323 0.000 0.752 251 E HN 0.365 nan 8.360 nan 0.000 0.449 252 E N 0.073 120.112 120.200 -0.268 0.000 2.110 252 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 252 E C 2.033 178.433 176.600 -0.332 0.000 0.988 252 E CA 0.863 57.100 56.400 -0.272 0.000 0.804 252 E CB -0.125 29.405 29.700 -0.283 0.000 0.745 252 E HN 0.376 nan 8.360 nan 0.000 0.458 253 M N 0.624 119.951 119.600 -0.454 0.000 2.132 253 M HA -0.098 4.381 4.480 -0.001 0.000 0.263 253 M C 1.967 178.107 176.300 -0.267 0.000 1.065 253 M CA 1.276 56.330 55.300 -0.411 0.000 1.122 253 M CB -0.953 31.362 32.600 -0.476 0.000 1.365 253 M HN 0.101 nan 8.290 nan 0.000 0.411 254 E N -0.116 119.947 120.200 -0.228 0.000 2.085 254 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 254 E C 2.054 178.562 176.600 -0.154 0.000 0.994 254 E CA 1.393 57.692 56.400 -0.169 0.000 0.801 254 E CB -0.221 29.389 29.700 -0.150 0.000 0.743 254 E HN 0.594 nan 8.360 nan 0.000 0.453 255 Q N 0.558 120.263 119.800 -0.159 0.000 2.119 255 Q HA -0.168 4.172 4.340 -0.001 0.000 0.201 255 Q C 2.225 178.142 176.000 -0.139 0.000 0.972 255 Q CA 0.763 56.487 55.803 -0.132 0.000 0.847 255 Q CB 0.042 28.706 28.738 -0.123 0.000 0.903 255 Q HN 0.184 nan 8.270 nan 0.000 0.433 256 L N 0.357 121.477 121.223 -0.172 0.000 2.056 256 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 256 L C 2.221 178.984 176.870 -0.177 0.000 1.078 256 L CA 1.726 56.462 54.840 -0.174 0.000 0.749 256 L CB -0.539 41.396 42.059 -0.208 0.000 0.901 256 L HN 0.107 nan 8.230 nan 0.000 0.433 257 S N -0.801 114.784 115.700 -0.193 0.000 2.382 257 S HA -0.195 4.275 4.470 -0.001 0.000 0.228 257 S C 2.100 176.613 174.600 -0.145 0.000 1.027 257 S CA 1.316 59.401 58.200 -0.192 0.000 0.991 257 S CB -0.272 62.819 63.200 -0.182 0.000 0.823 257 S HN 0.390 nan 8.310 nan 0.000 0.469 258 R N 0.934 121.360 120.500 -0.124 0.000 2.073 258 R HA 0.043 4.383 4.340 -0.001 0.000 0.229 258 R C 2.375 178.622 176.300 -0.088 0.000 1.120 258 R CA 1.169 57.211 56.100 -0.096 0.000 0.967 258 R CB -0.391 29.857 30.300 -0.087 0.000 0.862 258 R HN 0.370 nan 8.270 nan 0.000 0.436 259 A N -0.171 122.593 122.820 -0.094 0.000 1.930 259 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 259 A C 2.130 179.667 177.584 -0.079 0.000 1.175 259 A CA 1.389 53.377 52.037 -0.080 0.000 0.627 259 A CB -0.304 18.647 19.000 -0.083 0.000 0.815 259 A HN 0.207 nan 8.150 nan 0.000 0.443 260 V N -0.923 118.932 119.914 -0.099 0.000 2.719 260 V HA 0.164 4.283 4.120 -0.001 0.000 0.252 260 V C 1.897 177.939 176.094 -0.087 0.000 1.065 260 V CA 1.251 63.493 62.300 -0.097 0.000 1.086 260 V CB -1.067 30.673 31.823 -0.138 0.000 0.700 260 V HN 1.157 nan 8.190 nan 0.000 0.467 261 G N 0.313 109.058 108.800 -0.092 0.000 2.149 261 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.235 261 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.235 261 G C -0.382 174.468 174.900 -0.084 0.000 1.018 261 G CA 0.467 45.521 45.100 -0.077 0.000 0.728 261 G HN 0.496 nan 8.290 nan 0.000 0.508 262 L N -0.213 120.940 121.223 -0.116 0.000 2.565 262 L HA 0.604 4.943 4.340 -0.001 0.000 0.261 262 L C -0.088 176.679 176.870 -0.172 0.000 0.932 262 L CA -1.148 53.617 54.840 -0.125 0.000 0.878 262 L CB 1.452 43.438 42.059 -0.122 0.000 1.333 262 L HN 0.097 nan 8.230 nan 0.000 0.409 263 L N 5.439 126.577 121.223 -0.141 0.000 2.534 263 L HA 0.208 4.547 4.340 -0.001 0.000 0.271 263 L C -0.928 175.809 176.870 -0.222 0.000 1.178 263 L CA 0.569 55.318 54.840 -0.152 0.000 0.907 263 L CB 0.245 42.246 42.059 -0.096 0.000 1.164 263 L HN 0.602 nan 8.230 nan 0.000 0.482 264 L N 8.701 129.745 121.223 -0.298 0.000 2.259 264 L HA 0.392 4.732 4.340 -0.001 0.000 0.288 264 L C -1.768 175.009 176.870 -0.155 0.000 1.051 264 L CA -1.677 52.886 54.840 -0.462 0.000 0.824 264 L CB 1.029 42.671 42.059 -0.695 0.000 1.206 264 L HN 0.530 nan 8.230 nan 0.000 0.429 265 P HA 0.173 nan 4.420 nan 0.000 0.274 265 P C -0.744 176.690 177.300 0.223 0.000 1.237 265 P CA -0.480 62.686 63.100 0.109 0.000 0.793 265 P CB 1.176 32.949 31.700 0.122 0.000 0.977 266 K N 0.265 120.773 120.400 0.180 0.000 2.102 266 K HA 0.482 4.801 4.320 -0.001 0.000 0.244 266 K C 0.860 177.570 176.600 0.185 0.000 1.021 266 K CA 0.257 56.671 56.287 0.211 0.000 0.913 266 K CB -0.036 32.568 32.500 0.174 0.000 1.062 266 K HN 0.874 nan 8.250 nan 0.000 0.485 267 G N -0.058 108.844 108.800 0.171 0.000 2.584 267 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.229 267 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.229 267 G C -0.399 174.603 174.900 0.170 0.000 1.320 267 G CA -0.171 45.014 45.100 0.142 0.000 0.891 267 G HN 0.761 nan 8.290 nan 0.000 0.573 268 A N -0.511 122.387 122.820 0.130 0.000 2.709 268 A HA 0.789 5.108 4.320 -0.001 0.000 0.241 268 A C 0.862 178.457 177.584 0.018 0.000 0.879 268 A CA 1.093 53.191 52.037 0.102 0.000 1.120 268 A CB -0.106 19.014 19.000 0.199 0.000 1.226 268 A HN 2.273 nan 8.150 nan 0.000 0.468 269 G N -1.544 107.274 108.800 0.030 0.000 2.543 269 G HA2 0.498 4.457 3.960 -0.001 0.000 0.290 269 G HA3 0.498 4.457 3.960 -0.001 0.000 0.290 269 G C 1.222 176.119 174.900 -0.004 0.000 1.310 269 G CA 0.180 45.286 45.100 0.010 0.000 1.025 269 G HN 0.805 nan 8.290 nan 0.000 0.502 270 A N -0.331 122.487 122.820 -0.004 0.000 1.917 270 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 270 A C 2.368 179.960 177.584 0.012 0.000 1.182 270 A CA 2.152 54.185 52.037 -0.007 0.000 0.633 270 A CB -0.803 18.195 19.000 -0.002 0.000 0.819 270 A HN 0.905 nan 8.150 nan 0.000 0.448 271 I N -2.034 118.556 120.570 0.034 0.000 2.335 271 I HA -0.182 3.988 4.170 -0.001 0.000 0.251 271 I C 1.983 178.161 176.117 0.100 0.000 1.129 271 I CA 1.548 62.882 61.300 0.058 0.000 1.402 271 I CB -0.900 37.139 38.000 0.064 0.000 1.069 271 I HN 0.081 nan 8.210 nan 0.000 0.424 272 V N 2.177 122.156 119.914 0.108 0.000 2.358 272 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 272 V C 2.313 178.454 176.094 0.078 0.000 1.047 272 V CA 2.268 64.676 62.300 0.180 0.000 1.035 272 V CB -0.857 31.006 31.823 0.066 0.000 0.658 272 V HN 0.439 nan 8.190 nan 0.000 0.452 273 D N -0.262 120.112 120.400 -0.043 0.000 2.117 273 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 273 D C 2.222 178.531 176.300 0.016 0.000 0.987 273 D CA 1.040 54.993 54.000 -0.077 0.000 0.829 273 D CB -0.179 40.569 40.800 -0.088 0.000 0.961 273 D HN 0.439 nan 8.370 nan 0.000 0.460 274 E N 1.003 121.227 120.200 0.041 0.000 2.051 274 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 274 E C 2.189 178.840 176.600 0.086 0.000 0.991 274 E CA 0.841 57.271 56.400 0.050 0.000 0.799 274 E CB -0.307 29.417 29.700 0.040 0.000 0.748 274 E HN 0.209 nan 8.360 nan 0.000 0.449 275 A N 1.787 124.690 122.820 0.139 0.000 1.883 275 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 275 A C 2.472 180.195 177.584 0.231 0.000 1.186 275 A CA 2.448 54.584 52.037 0.165 0.000 0.624 275 A CB -0.756 18.377 19.000 0.221 0.000 0.822 275 A HN 0.283 nan 8.150 nan 0.000 0.444 276 A N -0.324 122.722 122.820 0.375 0.000 1.940 276 A HA 0.135 4.454 4.320 -0.001 0.000 0.219 276 A C 2.493 180.181 177.584 0.174 0.000 1.176 276 A CA 2.193 54.447 52.037 0.362 0.000 0.631 276 A CB -0.988 18.184 19.000 0.286 0.000 0.814 276 A HN 1.120 nan 8.150 nan 0.000 0.446 277 A N -0.522 122.363 122.820 0.110 0.000 1.933 277 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 277 A C 2.180 179.799 177.584 0.059 0.000 1.175 277 A CA 1.848 53.924 52.037 0.066 0.000 0.628 277 A CB -0.376 18.649 19.000 0.041 0.000 0.814 277 A HN 0.421 nan 8.150 nan 0.000 0.444 278 R N -0.161 120.375 120.500 0.060 0.000 2.096 278 R HA 0.032 4.371 4.340 -0.001 0.000 0.235 278 R C 1.865 178.185 176.300 0.035 0.000 1.127 278 R CA 1.401 57.523 56.100 0.037 0.000 0.968 278 R CB -0.578 29.737 30.300 0.024 0.000 0.861 278 R HN 0.655 nan 8.270 nan 0.000 0.440 279 I N -0.213 120.391 120.570 0.057 0.000 2.252 279 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 279 I C 1.978 178.123 176.117 0.047 0.000 1.102 279 I CA 1.232 62.560 61.300 0.046 0.000 1.385 279 I CB -0.280 37.768 38.000 0.080 0.000 1.064 279 I HN 0.100 nan 8.210 nan 0.000 0.414 280 I N 0.608 121.216 120.570 0.064 0.000 2.163 280 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 280 I C 2.794 178.930 176.117 0.032 0.000 1.085 280 I CA 1.534 62.864 61.300 0.051 0.000 1.347 280 I CB -0.392 37.641 38.000 0.055 0.000 1.044 280 I HN 0.204 nan 8.210 nan 0.000 0.408 281 R N 0.609 121.126 120.500 0.029 0.000 2.075 281 R HA -0.076 4.264 4.340 -0.001 0.000 0.232 281 R C 2.339 178.646 176.300 0.012 0.000 1.126 281 R CA 1.545 57.656 56.100 0.019 0.000 0.963 281 R CB -0.464 29.846 30.300 0.017 0.000 0.858 281 R HN 0.358 nan 8.270 nan 0.000 0.435 282 A N 0.984 123.810 122.820 0.010 0.000 1.975 282 A HA -0.010 4.309 4.320 -0.001 0.000 0.215 282 A C 1.779 179.362 177.584 -0.001 0.000 1.170 282 A CA 0.729 52.767 52.037 0.002 0.000 0.656 282 A CB 0.170 19.167 19.000 -0.005 0.000 0.821 282 A HN 0.093 nan 8.150 nan 0.000 0.449 283 R N -1.242 119.260 120.500 0.003 0.000 2.487 283 R HA 0.334 4.674 4.340 -0.001 0.000 0.272 283 R C 0.598 176.901 176.300 0.006 0.000 0.928 283 R CA 0.691 56.791 56.100 -0.000 0.000 1.077 283 R CB -0.011 30.285 30.300 -0.007 0.000 1.265 283 R HN 0.759 nan 8.270 nan 0.000 0.537 284 G N 1.662 110.470 108.800 0.014 0.000 2.663 284 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.686 284 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.686 284 G C 0.360 175.277 174.900 0.027 0.000 1.246 284 G CA -0.043 45.068 45.100 0.018 0.000 0.795 284 G HN 0.147 nan 8.290 nan 0.000 0.627 285 E N -0.180 120.038 120.200 0.031 0.000 2.110 285 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 285 E C 1.922 178.545 176.600 0.038 0.000 0.988 285 E CA 1.546 57.971 56.400 0.041 0.000 0.804 285 E CB -0.062 29.660 29.700 0.038 0.000 0.745 285 E HN 0.498 nan 8.360 nan 0.000 0.458 286 E N 0.369 120.585 120.200 0.027 0.000 2.265 286 E HA -0.195 4.155 4.350 -0.001 0.000 0.196 286 E C 1.800 178.409 176.600 0.015 0.000 0.996 286 E CA 0.737 57.149 56.400 0.020 0.000 0.832 286 E CB -0.251 29.457 29.700 0.013 0.000 0.756 286 E HN 0.337 nan 8.360 nan 0.000 0.491 287 M N 0.330 119.940 119.600 0.017 0.000 2.279 287 M HA -0.097 4.383 4.480 -0.001 0.000 0.264 287 M C 1.814 178.125 176.300 0.017 0.000 1.062 287 M CA 1.103 56.408 55.300 0.010 0.000 1.099 287 M CB -0.321 32.285 32.600 0.009 0.000 1.394 287 M HN 0.034 nan 8.290 nan 0.000 0.426 288 L N -0.830 120.418 121.223 0.040 0.000 2.191 288 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 288 L C 2.353 179.212 176.870 -0.017 0.000 1.103 288 L CA 0.864 55.730 54.840 0.043 0.000 0.769 288 L CB -0.899 41.207 42.059 0.079 0.000 0.908 288 L HN 0.314 nan 8.230 nan 0.000 0.438 289 E N 0.102 120.297 120.200 -0.008 0.000 2.204 289 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 289 E C 2.101 178.674 176.600 -0.045 0.000 0.990 289 E CA 1.802 58.190 56.400 -0.020 0.000 0.821 289 E CB 0.111 29.809 29.700 -0.003 0.000 0.750 289 E HN 0.564 nan 8.360 nan 0.000 0.477 290 T N -2.846 111.682 114.554 -0.044 0.000 3.057 290 T HA -0.026 4.323 4.350 -0.001 0.000 0.254 290 T C 1.979 176.630 174.700 -0.082 0.000 1.094 290 T CA 0.735 62.799 62.100 -0.060 0.000 1.088 290 T CB -0.345 68.493 68.868 -0.051 0.000 0.934 290 T HN 0.257 nan 8.240 nan 0.000 0.497 291 C N 0.173 119.429 119.300 -0.073 0.000 3.785 291 C HA 0.904 5.364 4.460 -0.001 0.000 0.312 291 C C 0.651 175.594 174.990 -0.078 0.000 1.566 291 C CA -0.696 58.283 59.018 -0.064 0.000 1.837 291 C CB -0.649 27.074 27.740 -0.028 0.000 2.826 291 C HN 0.677 nan 8.230 nan 0.000 0.667 292 A N 0.859 123.527 122.820 -0.253 0.000 2.479 292 A HA 0.746 5.065 4.320 -0.001 0.000 0.296 292 A C -0.976 176.192 177.584 -0.693 0.000 1.121 292 A CA -0.515 51.098 52.037 -0.706 0.000 0.743 292 A CB 0.905 19.267 19.000 -1.063 0.000 1.323 292 A HN 0.349 nan 8.150 nan 0.000 0.415 293 K N 2.068 121.858 120.400 -1.016 0.000 2.184 293 K HA 0.293 4.613 4.320 -0.001 0.000 0.259 293 K C 0.475 176.957 176.600 -0.196 0.000 1.119 293 K CA -0.182 55.703 56.287 -0.670 0.000 0.991 293 K CB 0.257 32.089 32.500 -1.114 0.000 1.522 293 K HN 0.625 nan 8.250 nan 0.000 0.405 294 L N 2.067 123.305 121.223 0.025 0.000 2.051 294 L HA -0.317 4.023 4.340 -0.001 0.000 0.214 294 L C 2.602 179.677 176.870 0.342 0.000 1.076 294 L CA 1.465 56.417 54.840 0.187 0.000 0.758 294 L CB -0.773 41.375 42.059 0.147 0.000 0.890 294 L HN 0.757 nan 8.230 nan 0.000 0.433 295 H N -0.937 118.292 119.070 0.265 0.000 2.543 295 H HA -0.083 4.473 4.556 -0.001 0.000 0.286 295 H C 0.731 176.267 175.328 0.347 0.000 1.037 295 H CA -0.010 56.202 56.048 0.273 0.000 1.250 295 H CB -0.849 29.067 29.762 0.256 0.000 1.373 295 H HN 0.083 nan 8.280 nan 0.000 0.580 296 F N 1.308 121.123 119.950 -0.224 0.000 2.586 296 F HA 0.189 4.715 4.527 -0.002 0.000 0.344 296 F C 1.934 177.670 175.800 -0.108 0.000 1.188 296 F CA 0.352 58.228 58.000 -0.206 0.000 1.359 296 F CB 0.438 39.472 39.000 0.056 0.000 1.129 296 F HN 0.228 nan 8.300 nan 0.000 0.609 297 A N 2.532 125.322 122.820 -0.049 0.000 2.015 297 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 297 A C 2.045 179.563 177.584 -0.109 0.000 1.163 297 A CA 1.441 53.433 52.037 -0.074 0.000 0.646 297 A CB -0.695 18.236 19.000 -0.115 0.000 0.806 297 A HN 0.812 nan 8.150 nan 0.000 0.448 298 N N 0.050 118.622 118.700 -0.213 0.000 2.192 298 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 298 N C 1.584 176.863 175.510 -0.384 0.000 1.013 298 N CA 1.936 54.701 53.050 -0.475 0.000 0.863 298 N CB -0.563 37.237 38.487 -1.144 0.000 0.990 298 N HN 0.501 nan 8.380 nan 0.000 0.430 299 T N 1.705 116.151 114.554 -0.179 0.000 2.708 299 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 299 T C 1.947 176.645 174.700 -0.003 0.000 1.037 299 T CA 1.118 63.227 62.100 0.016 0.000 1.146 299 T CB -0.050 68.913 68.868 0.158 0.000 0.865 299 T HN 0.300 nan 8.240 nan 0.000 0.435 300 K N 0.884 121.280 120.400 -0.008 0.000 2.057 300 K HA -0.050 4.270 4.320 -0.001 0.000 0.207 300 K C 2.437 179.023 176.600 -0.024 0.000 1.049 300 K CA 1.068 57.352 56.287 -0.005 0.000 0.931 300 K CB -0.064 32.435 32.500 -0.002 0.000 0.714 300 K HN 0.329 nan 8.250 nan 0.000 0.440 301 K N 0.453 120.819 120.400 -0.056 0.000 2.057 301 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 301 K C 2.241 178.815 176.600 -0.044 0.000 1.049 301 K CA 1.360 57.613 56.287 -0.057 0.000 0.931 301 K CB -0.181 32.267 32.500 -0.086 0.000 0.714 301 K HN 0.098 nan 8.250 nan 0.000 0.440 302 A N 1.634 124.420 122.820 -0.056 0.000 1.930 302 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 302 A C 2.168 179.757 177.584 0.008 0.000 1.175 302 A CA 1.086 53.111 52.037 -0.020 0.000 0.627 302 A CB -0.603 18.391 19.000 -0.009 0.000 0.815 302 A HN 0.152 nan 8.150 nan 0.000 0.443 303 L N -0.826 120.404 121.223 0.010 0.000 2.083 303 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 303 L C 3.083 179.960 176.870 0.013 0.000 1.083 303 L CA 1.063 55.915 54.840 0.020 0.000 0.752 303 L CB -0.453 41.620 42.059 0.023 0.000 0.899 303 L HN 0.461 nan 8.230 nan 0.000 0.433 304 A N 0.272 123.094 122.820 0.004 0.000 1.873 304 A HA -0.156 4.164 4.320 -0.001 0.000 0.215 304 A C 2.170 179.757 177.584 0.004 0.000 1.186 304 A CA 1.371 53.409 52.037 0.003 0.000 0.616 304 A CB -0.609 18.389 19.000 -0.003 0.000 0.823 304 A HN 0.349 nan 8.150 nan 0.000 0.442 305 I N -0.085 120.487 120.570 0.002 0.000 2.286 305 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 305 I C 2.876 178.999 176.117 0.010 0.000 1.115 305 I CA 1.094 62.397 61.300 0.005 0.000 1.392 305 I CB -0.355 37.648 38.000 0.004 0.000 1.065 305 I HN 0.354 nan 8.210 nan 0.000 0.418 306 A N 0.602 123.431 122.820 0.015 0.000 1.969 306 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 306 A C 2.277 179.869 177.584 0.014 0.000 1.169 306 A CA 1.367 53.415 52.037 0.018 0.000 0.635 306 A CB -0.286 18.729 19.000 0.025 0.000 0.810 306 A HN 0.341 nan 8.150 nan 0.000 0.445 307 K N -1.092 119.315 120.400 0.012 0.000 2.314 307 K HA 0.064 4.383 4.320 -0.001 0.000 0.198 307 K C 2.093 178.698 176.600 0.008 0.000 1.045 307 K CA 0.364 56.657 56.287 0.011 0.000 0.988 307 K CB 0.037 32.543 32.500 0.011 0.000 0.783 307 K HN 0.406 nan 8.250 nan 0.000 0.484 308 R N 1.310 121.814 120.500 0.007 0.000 2.193 308 R HA -0.101 4.239 4.340 -0.001 0.000 0.229 308 R C 0.609 176.913 176.300 0.005 0.000 1.110 308 R CA 1.140 57.243 56.100 0.005 0.000 0.988 308 R CB 0.242 30.544 30.300 0.004 0.000 0.871 308 R HN 0.042 nan 8.270 nan 0.000 0.458 309 R N 0.000 120.504 120.500 0.006 0.000 2.786 309 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 309 R CA 0.000 56.104 56.100 0.006 0.000 0.921 309 R CB 0.000 30.303 30.300 0.005 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535