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 3d5t_1_D DATA FIRST_RESID 3 DATA SEQUENCE KPAKRVAVTG AAGQIAYSLL FRIANGDLLG KDQPVILQLL DLPQAQAAVK DATA SEQUENCE GVVMELDDCA FPLLAGVVIT DDPKVAFKDA DVALLVGARP RSXXMERKDL DATA SEQUENCE LSANAEIFTV QGAALNEVAS RDVKVLVVGN PANTNAYIAM KSAPDLPKKN DATA SEQUENCE FTAMLRLDHN RALSQLAAKS GKPVASIEKL AVWGNHSPTM YPDFRFATAE DATA SEQUENCE GESLLKLIND DVWNRDTFIP TVGKRGAAII EARGLSSAAS AANAAIDHVR DATA SEQUENCE DWVLGTNGKW VTMGIPSDGS YGIPEDIIYG VPVICENGEY KRVEGLEIDA DATA SEQUENCE FSREKMDGTL AELLEERDGV AHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.593 176.600 -0.012 0.000 0.988 3 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 3 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 4 P HA 0.305 nan 4.420 nan 0.000 0.279 4 P C -1.152 176.136 177.300 -0.020 0.000 1.239 4 P CA -0.669 62.421 63.100 -0.016 0.000 0.789 4 P CB 1.041 32.731 31.700 -0.017 0.000 0.933 5 A N 3.068 125.876 122.820 -0.020 0.000 2.498 5 A HA 0.201 4.521 4.320 -0.000 0.000 0.239 5 A C 0.322 177.887 177.584 -0.031 0.000 1.068 5 A CA -0.150 51.872 52.037 -0.024 0.000 0.766 5 A CB -0.056 18.931 19.000 -0.022 0.000 1.003 5 A HN 0.370 nan 8.150 nan 0.000 0.497 6 K N 1.993 122.370 120.400 -0.038 0.000 2.205 6 K HA 0.224 4.544 4.320 -0.000 0.000 0.279 6 K C -0.128 176.446 176.600 -0.043 0.000 1.027 6 K CA -0.103 56.157 56.287 -0.045 0.000 0.932 6 K CB 1.005 33.472 32.500 -0.056 0.000 1.032 6 K HN 0.687 nan 8.250 nan 0.000 0.466 7 R N 1.276 121.754 120.500 -0.038 0.000 2.298 7 R HA 0.291 4.631 4.340 -0.000 0.000 0.310 7 R C -0.347 175.935 176.300 -0.030 0.000 1.068 7 R CA -0.519 55.563 56.100 -0.028 0.000 0.957 7 R CB 0.669 30.960 30.300 -0.015 0.000 1.003 7 R HN 0.174 nan 8.270 nan 0.000 0.454 8 V N 2.667 122.565 119.914 -0.027 0.000 2.407 8 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 8 V C -0.089 176.008 176.094 0.005 0.000 1.018 8 V CA -0.862 61.424 62.300 -0.023 0.000 0.842 8 V CB 1.592 33.389 31.823 -0.044 0.000 0.996 8 V HN 0.904 nan 8.190 nan 0.000 0.426 9 A N 4.949 127.800 122.820 0.052 0.000 2.309 9 A HA 0.853 5.173 4.320 -0.000 0.000 0.298 9 A C -0.623 177.022 177.584 0.101 0.000 1.165 9 A CA -0.438 51.665 52.037 0.110 0.000 0.821 9 A CB 1.162 20.350 19.000 0.313 0.000 1.102 9 A HN 0.730 nan 8.150 nan 0.000 0.500 10 V N 2.797 122.751 119.914 0.065 0.000 2.525 10 V HA 0.460 4.580 4.120 -0.000 0.000 0.299 10 V C 0.634 176.760 176.094 0.054 0.000 1.034 10 V CA -0.092 62.245 62.300 0.061 0.000 0.863 10 V CB 1.585 33.417 31.823 0.015 0.000 0.999 10 V HN 1.186 nan 8.190 nan 0.000 0.423 11 T N 0.784 115.391 114.554 0.089 0.000 2.833 11 T HA 0.543 4.893 4.350 -0.000 0.000 0.292 11 T C 1.240 175.965 174.700 0.040 0.000 1.031 11 T CA 0.292 62.421 62.100 0.049 0.000 0.937 11 T CB 0.944 69.855 68.868 0.071 0.000 1.256 11 T HN 2.043 nan 8.240 nan 0.000 0.551 12 G N -0.183 108.633 108.800 0.026 0.000 2.361 12 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.294 12 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.294 12 G C 0.941 175.864 174.900 0.040 0.000 1.004 12 G CA 0.458 45.580 45.100 0.036 0.000 0.870 12 G HN 1.437 nan 8.290 nan 0.000 0.510 13 A N -0.874 121.960 122.820 0.024 0.000 2.121 13 A HA 0.471 4.791 4.320 -0.000 0.000 0.218 13 A C 2.464 180.081 177.584 0.054 0.000 1.154 13 A CA 1.844 53.899 52.037 0.030 0.000 0.679 13 A CB -0.126 18.875 19.000 0.002 0.000 0.795 13 A HN 1.718 nan 8.150 nan 0.000 0.458 14 A N -0.606 122.242 122.820 0.046 0.000 2.308 14 A HA 0.517 4.837 4.320 -0.000 0.000 0.217 14 A C 1.269 178.888 177.584 0.059 0.000 1.216 14 A CA 0.553 52.623 52.037 0.055 0.000 0.864 14 A CB -0.568 18.450 19.000 0.030 0.000 0.902 14 A HN 0.589 nan 8.150 nan 0.000 0.499 15 G N -1.527 107.315 108.800 0.069 0.000 2.543 15 G HA2 0.351 4.311 3.960 -0.000 0.000 0.290 15 G HA3 0.351 4.311 3.960 -0.000 0.000 0.290 15 G C 0.456 175.418 174.900 0.103 0.000 1.310 15 G CA -0.196 44.945 45.100 0.068 0.000 1.025 15 G HN 0.356 nan 8.290 nan 0.000 0.502 16 Q N -1.078 118.776 119.800 0.090 0.000 2.079 16 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 16 Q C 2.617 178.716 176.000 0.164 0.000 0.974 16 Q CA 0.858 56.734 55.803 0.122 0.000 0.840 16 Q CB -0.127 28.661 28.738 0.083 0.000 0.898 16 Q HN 0.450 nan 8.270 nan 0.000 0.430 17 I N 1.002 121.647 120.570 0.125 0.000 2.163 17 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 17 I C 2.374 178.570 176.117 0.130 0.000 1.085 17 I CA 1.523 62.892 61.300 0.115 0.000 1.347 17 I CB -1.599 36.455 38.000 0.091 0.000 1.044 17 I HN 0.162 nan 8.210 nan 0.000 0.408 18 A N 0.133 123.033 122.820 0.133 0.000 1.908 18 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 18 A C 2.368 180.070 177.584 0.198 0.000 1.181 18 A CA 1.628 53.741 52.037 0.127 0.000 0.627 18 A CB -1.290 17.772 19.000 0.102 0.000 0.818 18 A HN 0.458 nan 8.150 nan 0.000 0.445 19 Y N 1.478 121.867 120.300 0.148 0.000 2.193 19 Y HA -0.222 4.328 4.550 -0.000 0.000 0.285 19 Y C 2.481 178.574 175.900 0.323 0.000 1.166 19 Y CA 1.779 60.037 58.100 0.263 0.000 1.181 19 Y CB -0.208 38.357 38.460 0.174 0.000 0.976 19 Y HN 0.314 nan 8.280 nan 0.000 0.520 20 S N -0.891 114.930 115.700 0.201 0.000 2.524 20 S HA 0.024 4.494 4.470 -0.000 0.000 0.216 20 S C 1.580 176.248 174.600 0.114 0.000 0.987 20 S CA 0.594 58.862 58.200 0.114 0.000 0.909 20 S CB 0.064 63.330 63.200 0.110 0.000 0.781 20 S HN 0.387 nan 8.310 nan 0.000 0.521 21 L N 1.096 122.384 121.223 0.107 0.000 2.286 21 L HA 0.365 4.705 4.340 -0.000 0.000 0.203 21 L C 1.696 178.561 176.870 -0.009 0.000 1.068 21 L CA 1.070 55.939 54.840 0.049 0.000 0.811 21 L CB -0.290 41.793 42.059 0.039 0.000 0.989 21 L HN 0.190 nan 8.230 nan 0.000 0.467 22 L N -1.156 120.025 121.223 -0.069 0.000 2.083 22 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 22 L C 2.232 178.866 176.870 -0.393 0.000 1.083 22 L CA 1.350 56.018 54.840 -0.287 0.000 0.752 22 L CB -0.613 41.171 42.059 -0.458 0.000 0.899 22 L HN 0.226 nan 8.230 nan 0.000 0.433 23 F N -0.358 119.496 119.950 -0.161 0.000 2.293 23 F HA -0.031 4.496 4.527 0.000 0.000 0.297 23 F C 2.634 178.251 175.800 -0.306 0.000 1.089 23 F CA 0.707 58.590 58.000 -0.195 0.000 1.377 23 F CB -0.370 38.624 39.000 -0.010 0.000 1.051 23 F HN -0.134 nan 8.300 nan 0.000 0.511 24 R N 0.223 120.710 120.500 -0.022 0.000 2.093 24 R HA 0.021 4.361 4.340 -0.000 0.000 0.224 24 R C 2.197 178.410 176.300 -0.145 0.000 1.101 24 R CA 0.971 57.034 56.100 -0.063 0.000 0.979 24 R CB -0.410 29.891 30.300 0.001 0.000 0.877 24 R HN 0.279 nan 8.270 nan 0.000 0.441 25 I N 0.827 121.305 120.570 -0.153 0.000 2.194 25 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 25 I C 2.468 178.424 176.117 -0.267 0.000 1.093 25 I CA 1.506 62.705 61.300 -0.167 0.000 1.355 25 I CB -0.405 37.508 38.000 -0.145 0.000 1.046 25 I HN 0.199 nan 8.210 nan 0.000 0.413 26 A N 0.305 122.849 122.820 -0.459 0.000 2.066 26 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 26 A C 1.962 179.068 177.584 -0.796 0.000 1.157 26 A CA 1.714 53.345 52.037 -0.677 0.000 0.670 26 A CB -0.650 17.767 19.000 -0.973 0.000 0.804 26 A HN 0.443 nan 8.150 nan 0.000 0.453 27 N N -1.090 117.183 118.700 -0.710 0.000 2.463 27 N HA 0.147 4.887 4.740 -0.000 0.000 0.181 27 N C 0.984 176.441 175.510 -0.088 0.000 1.078 27 N CA 1.343 54.231 53.050 -0.270 0.000 0.902 27 N CB 0.140 38.587 38.487 -0.066 0.000 0.970 27 N HN 0.548 nan 8.380 nan 0.000 0.451 28 G N -0.574 108.154 108.800 -0.120 0.000 2.168 28 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.197 28 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.197 28 G C 0.404 175.280 174.900 -0.039 0.000 0.997 28 G CA 0.278 45.342 45.100 -0.060 0.000 0.658 28 G HN 0.342 nan 8.290 nan 0.000 0.513 29 D N -0.209 120.165 120.400 -0.044 0.000 2.249 29 D HA 0.108 4.748 4.640 -0.000 0.000 0.205 29 D C 2.395 178.688 176.300 -0.011 0.000 0.962 29 D CA 0.788 54.779 54.000 -0.016 0.000 0.860 29 D CB 0.109 40.904 40.800 -0.008 0.000 0.955 29 D HN 0.422 nan 8.370 nan 0.000 0.505 30 L N -0.185 121.022 121.223 -0.026 0.000 2.044 30 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 30 L C 1.627 178.488 176.870 -0.015 0.000 1.075 30 L CA 1.540 56.370 54.840 -0.016 0.000 0.747 30 L CB 0.060 42.100 42.059 -0.031 0.000 0.903 30 L HN -0.044 nan 8.230 nan 0.000 0.435 31 L N -1.181 120.023 121.223 -0.030 0.000 2.858 31 L HA 0.513 4.853 4.340 -0.000 0.000 0.251 31 L C 0.400 177.256 176.870 -0.024 0.000 1.149 31 L CA 0.040 54.861 54.840 -0.031 0.000 0.955 31 L CB 0.233 42.264 42.059 -0.047 0.000 1.289 31 L HN 0.346 nan 8.230 nan 0.000 0.542 32 G N 0.189 108.978 108.800 -0.018 0.000 2.484 32 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.685 32 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.685 32 G C -0.070 174.824 174.900 -0.010 0.000 1.294 32 G CA -0.771 44.323 45.100 -0.010 0.000 0.879 32 G HN -0.134 nan 8.290 nan 0.000 0.646 33 K N 0.081 120.481 120.400 -0.000 0.000 2.365 33 K HA -0.013 4.307 4.320 -0.000 0.000 0.199 33 K C 1.514 178.117 176.600 0.005 0.000 1.045 33 K CA 1.377 57.668 56.287 0.006 0.000 0.962 33 K CB 0.135 32.644 32.500 0.014 0.000 0.759 33 K HN 0.758 nan 8.250 nan 0.000 0.469 34 D N 0.090 120.490 120.400 -0.000 0.000 2.427 34 D HA -0.034 4.606 4.640 -0.000 0.000 0.224 34 D C -0.254 176.042 176.300 -0.007 0.000 1.157 34 D CA -0.116 53.884 54.000 -0.001 0.000 0.828 34 D CB 0.273 41.072 40.800 -0.001 0.000 0.974 34 D HN -0.150 nan 8.370 nan 0.000 0.498 35 Q N 1.297 121.090 119.800 -0.012 0.000 2.414 35 Q HA 0.394 4.734 4.340 -0.000 0.000 0.256 35 Q C -2.906 173.079 176.000 -0.025 0.000 0.974 35 Q CA -1.777 54.014 55.803 -0.020 0.000 0.723 35 Q CB 2.171 30.893 28.738 -0.028 0.000 1.281 35 Q HN -0.104 nan 8.270 nan 0.000 0.470 36 P HA 0.182 nan 4.420 nan 0.000 0.270 36 P C -1.109 176.170 177.300 -0.035 0.000 1.223 36 P CA -0.342 62.745 63.100 -0.022 0.000 0.785 36 P CB 0.766 32.459 31.700 -0.013 0.000 0.923 37 V N -1.299 118.590 119.914 -0.042 0.000 3.049 37 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 37 V C -0.991 175.074 176.094 -0.047 0.000 1.148 37 V CA -0.885 61.384 62.300 -0.051 0.000 0.990 37 V CB 2.123 33.903 31.823 -0.072 0.000 1.039 37 V HN 0.267 nan 8.190 nan 0.000 0.430 38 I N 3.699 124.243 120.570 -0.043 0.000 2.355 38 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 38 I C -0.526 175.563 176.117 -0.045 0.000 0.999 38 I CA -0.519 60.757 61.300 -0.039 0.000 1.163 38 I CB 1.709 39.692 38.000 -0.028 0.000 1.316 38 I HN 0.490 nan 8.210 nan 0.000 0.454 39 L N 7.250 128.439 121.223 -0.057 0.000 2.315 39 L HA 0.251 4.591 4.340 -0.000 0.000 0.283 39 L C 0.024 176.865 176.870 -0.049 0.000 1.089 39 L CA -0.198 54.604 54.840 -0.063 0.000 0.833 39 L CB 0.242 42.244 42.059 -0.095 0.000 1.170 39 L HN 0.547 nan 8.230 nan 0.000 0.442 40 Q N 5.892 125.670 119.800 -0.037 0.000 2.372 40 Q HA 0.507 4.847 4.340 -0.000 0.000 0.259 40 Q C -1.039 174.930 176.000 -0.052 0.000 0.993 40 Q CA -0.399 55.378 55.803 -0.042 0.000 0.854 40 Q CB 1.873 30.592 28.738 -0.031 0.000 1.231 40 Q HN 0.576 nan 8.270 nan 0.000 0.462 41 L N 3.478 124.663 121.223 -0.063 0.000 2.309 41 L HA 0.580 4.920 4.340 -0.000 0.000 0.282 41 L C -0.572 176.246 176.870 -0.088 0.000 1.036 41 L CA -0.933 53.870 54.840 -0.062 0.000 0.806 41 L CB 1.030 43.059 42.059 -0.051 0.000 1.220 41 L HN 0.451 nan 8.230 nan 0.000 0.429 42 L N 2.698 123.865 121.223 -0.094 0.000 2.333 42 L HA 0.771 5.111 4.340 -0.000 0.000 0.269 42 L C -1.005 175.822 176.870 -0.072 0.000 1.010 42 L CA 0.153 54.921 54.840 -0.121 0.000 0.818 42 L CB 1.942 43.872 42.059 -0.214 0.000 1.306 42 L HN 0.607 nan 8.230 nan 0.000 0.430 43 D N 1.555 121.914 120.400 -0.070 0.000 2.764 43 D HA 0.265 4.905 4.640 -0.000 0.000 0.293 43 D C -1.057 175.216 176.300 -0.045 0.000 1.287 43 D CA -0.472 53.501 54.000 -0.044 0.000 0.768 43 D CB 1.074 41.862 40.800 -0.020 0.000 1.288 43 D HN 0.574 nan 8.370 nan 0.000 0.426 44 L N 1.386 122.590 121.223 -0.031 0.000 2.498 44 L HA 0.056 4.396 4.340 -0.000 0.000 0.293 44 L C -1.117 175.738 176.870 -0.026 0.000 1.271 44 L CA -0.838 53.986 54.840 -0.028 0.000 0.831 44 L CB -0.087 41.962 42.059 -0.017 0.000 1.091 44 L HN 0.391 nan 8.230 nan 0.000 0.535 45 P HA -0.164 nan 4.420 nan 0.000 0.215 45 P C 1.328 178.620 177.300 -0.014 0.000 1.153 45 P CA 1.615 64.703 63.100 -0.020 0.000 0.853 45 P CB 0.045 31.735 31.700 -0.018 0.000 0.788 46 Q N -0.527 119.267 119.800 -0.010 0.000 2.508 46 Q HA 0.114 4.454 4.340 -0.000 0.000 0.214 46 Q C 1.843 177.839 176.000 -0.006 0.000 0.979 46 Q CA 1.679 57.478 55.803 -0.007 0.000 0.911 46 Q CB -1.443 27.292 28.738 -0.005 0.000 0.969 46 Q HN 0.371 nan 8.270 nan 0.000 0.504 47 A N -1.083 121.733 122.820 -0.007 0.000 2.431 47 A HA 0.172 4.492 4.320 -0.000 0.000 0.239 47 A C 1.789 179.370 177.584 -0.004 0.000 1.230 47 A CA 0.340 52.375 52.037 -0.004 0.000 0.928 47 A CB 0.346 19.345 19.000 -0.002 0.000 1.006 47 A HN 0.407 nan 8.150 nan 0.000 0.520 48 Q N 0.198 119.993 119.800 -0.008 0.000 2.197 48 Q HA -0.210 4.130 4.340 -0.000 0.000 0.207 48 Q C 2.193 178.192 176.000 -0.001 0.000 0.984 48 Q CA 1.740 57.538 55.803 -0.009 0.000 0.869 48 Q CB -0.587 28.143 28.738 -0.013 0.000 0.906 48 Q HN 0.693 nan 8.270 nan 0.000 0.426 49 A N 0.898 123.719 122.820 0.002 0.000 1.897 49 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 49 A C 2.386 179.979 177.584 0.014 0.000 1.181 49 A CA 1.552 53.593 52.037 0.007 0.000 0.620 49 A CB -0.666 18.337 19.000 0.005 0.000 0.821 49 A HN 0.350 nan 8.150 nan 0.000 0.443 50 A N -0.220 122.607 122.820 0.013 0.000 1.892 50 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 50 A C 2.221 179.828 177.584 0.038 0.000 1.188 50 A CA 2.219 54.268 52.037 0.021 0.000 0.631 50 A CB -1.081 17.927 19.000 0.013 0.000 0.822 50 A HN 0.490 nan 8.150 nan 0.000 0.447 51 V N 0.016 119.947 119.914 0.028 0.000 2.358 51 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 51 V C 2.356 178.469 176.094 0.032 0.000 1.047 51 V CA 2.259 64.578 62.300 0.031 0.000 1.035 51 V CB -0.818 31.010 31.823 0.009 0.000 0.658 51 V HN 0.569 nan 8.190 nan 0.000 0.452 52 K N 0.904 121.318 120.400 0.023 0.000 2.063 52 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 52 K C 2.318 178.945 176.600 0.046 0.000 1.048 52 K CA 1.643 57.945 56.287 0.025 0.000 0.928 52 K CB -0.824 31.686 32.500 0.017 0.000 0.713 52 K HN 0.534 nan 8.250 nan 0.000 0.442 53 G N 1.169 110.001 108.800 0.054 0.000 2.476 53 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 53 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 53 G C 1.590 176.570 174.900 0.133 0.000 1.164 53 G CA 1.029 46.177 45.100 0.080 0.000 0.768 53 G HN 0.138 nan 8.290 nan 0.000 0.560 54 V N 0.447 120.452 119.914 0.153 0.000 2.515 54 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 54 V C 2.978 179.149 176.094 0.128 0.000 1.058 54 V CA 1.356 63.793 62.300 0.228 0.000 1.064 54 V CB -0.077 31.871 31.823 0.210 0.000 0.675 54 V HN 0.265 nan 8.190 nan 0.000 0.461 55 V N -0.731 119.221 119.914 0.064 0.000 2.548 55 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 55 V C 2.305 178.436 176.094 0.062 0.000 1.055 55 V CA 1.807 64.122 62.300 0.026 0.000 1.065 55 V CB -0.549 31.280 31.823 0.010 0.000 0.681 55 V HN 0.448 nan 8.190 nan 0.000 0.462 56 M N -0.477 119.172 119.600 0.082 0.000 2.080 56 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 56 M C 2.282 178.658 176.300 0.126 0.000 1.068 56 M CA 1.934 57.285 55.300 0.085 0.000 1.109 56 M CB -0.551 32.094 32.600 0.075 0.000 1.342 56 M HN 0.350 nan 8.290 nan 0.000 0.405 57 E N 0.438 120.757 120.200 0.198 0.000 2.110 57 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 57 E C 2.064 178.881 176.600 0.361 0.000 0.988 57 E CA 1.170 57.746 56.400 0.293 0.000 0.804 57 E CB -0.265 29.704 29.700 0.449 0.000 0.745 57 E HN 0.510 nan 8.360 nan 0.000 0.458 58 L N 1.210 122.590 121.223 0.262 0.000 2.017 58 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 58 L C 2.176 179.162 176.870 0.194 0.000 1.073 58 L CA 1.095 56.055 54.840 0.199 0.000 0.745 58 L CB -0.366 41.654 42.059 -0.065 0.000 0.894 58 L HN 0.037 nan 8.230 nan 0.000 0.432 59 D N 0.085 120.554 120.400 0.114 0.000 2.116 59 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 59 D C 1.526 177.852 176.300 0.044 0.000 0.998 59 D CA 1.319 55.364 54.000 0.073 0.000 0.836 59 D CB -0.324 40.507 40.800 0.052 0.000 0.951 59 D HN 0.268 nan 8.370 nan 0.000 0.449 60 D N -0.748 119.686 120.400 0.057 0.000 2.407 60 D HA -0.056 4.584 4.640 -0.000 0.000 0.234 60 D C 1.135 177.410 176.300 -0.042 0.000 1.029 60 D CA 0.187 54.200 54.000 0.021 0.000 0.937 60 D CB -0.153 40.677 40.800 0.050 0.000 0.882 60 D HN 0.255 nan 8.370 nan 0.000 0.531 61 C N -0.518 118.716 119.300 -0.111 0.000 3.065 61 C HA 0.520 4.980 4.460 -0.000 0.000 0.285 61 C C 1.266 175.947 174.990 -0.514 0.000 1.257 61 C CA -0.056 58.730 59.018 -0.386 0.000 1.691 61 C CB -0.600 26.682 27.740 -0.764 0.000 2.089 61 C HN 0.413 nan 8.230 nan 0.000 0.630 62 A N 0.558 123.211 122.820 -0.279 0.000 2.667 62 A HA -0.222 4.098 4.320 -0.000 0.000 0.298 62 A C -0.120 177.354 177.584 -0.184 0.000 1.483 62 A CA 0.385 52.322 52.037 -0.167 0.000 0.738 62 A CB -2.454 16.473 19.000 -0.123 0.000 1.067 62 A HN 0.503 nan 8.150 nan 0.000 0.451 63 F N 0.210 120.174 119.950 0.023 0.000 2.504 63 F HA 0.331 4.858 4.527 0.000 0.000 0.369 63 F C -0.002 175.802 175.800 0.007 0.000 1.082 63 F CA -0.861 57.149 58.000 0.017 0.000 1.216 63 F CB 0.407 39.415 39.000 0.013 0.000 1.108 63 F HN 0.186 nan 8.300 nan 0.000 0.554 64 P HA -0.143 nan 4.420 nan 0.000 0.218 64 P C 1.499 178.859 177.300 0.100 0.000 1.149 64 P CA 1.374 64.539 63.100 0.108 0.000 0.817 64 P CB 0.314 32.062 31.700 0.079 0.000 0.785 65 L N -1.646 119.645 121.223 0.114 0.000 2.492 65 L HA 0.049 4.389 4.340 -0.000 0.000 0.223 65 L C 1.058 177.940 176.870 0.020 0.000 1.132 65 L CA -0.358 54.508 54.840 0.044 0.000 0.850 65 L CB -0.363 41.702 42.059 0.009 0.000 0.966 65 L HN -0.019 nan 8.230 nan 0.000 0.454 66 L N 0.753 122.009 121.223 0.056 0.000 2.456 66 L HA 0.097 4.436 4.340 -0.000 0.000 0.277 66 L C 1.125 178.009 176.870 0.023 0.000 1.124 66 L CA 0.309 55.164 54.840 0.024 0.000 0.880 66 L CB 0.870 42.977 42.059 0.080 0.000 1.192 66 L HN -0.019 nan 8.230 nan 0.000 0.463 67 A N 3.671 126.491 122.820 -0.001 0.000 2.238 67 A HA 0.645 4.965 4.320 -0.000 0.000 0.210 67 A C 0.852 178.434 177.584 -0.002 0.000 1.179 67 A CA 0.644 52.682 52.037 0.001 0.000 0.827 67 A CB -0.424 18.573 19.000 -0.005 0.000 0.856 67 A HN 0.939 nan 8.150 nan 0.000 0.488 68 G N -2.310 106.485 108.800 -0.008 0.000 2.328 68 G HA2 0.442 4.402 3.960 -0.000 0.000 0.299 68 G HA3 0.442 4.402 3.960 -0.000 0.000 0.299 68 G C -1.791 173.096 174.900 -0.022 0.000 1.435 68 G CA -0.090 45.004 45.100 -0.011 0.000 0.865 68 G HN 0.609 nan 8.290 nan 0.000 0.601 69 V N -0.047 119.854 119.914 -0.022 0.000 2.668 69 V HA 0.613 4.733 4.120 -0.000 0.000 0.304 69 V C -0.197 175.880 176.094 -0.029 0.000 1.071 69 V CA -0.748 61.533 62.300 -0.032 0.000 0.894 69 V CB 1.718 33.522 31.823 -0.032 0.000 1.008 69 V HN 0.838 nan 8.190 nan 0.000 0.425 70 V N 5.958 125.851 119.914 -0.035 0.000 2.427 70 V HA 0.547 4.667 4.120 -0.000 0.000 0.286 70 V C -0.126 175.941 176.094 -0.045 0.000 1.034 70 V CA -0.409 61.868 62.300 -0.038 0.000 0.893 70 V CB 1.793 33.591 31.823 -0.042 0.000 0.982 70 V HN 0.666 nan 8.190 nan 0.000 0.452 71 I N 3.707 124.252 120.570 -0.042 0.000 2.441 71 I HA 0.690 4.860 4.170 -0.000 0.000 0.295 71 I C -0.010 176.075 176.117 -0.054 0.000 0.994 71 I CA -0.042 61.231 61.300 -0.045 0.000 1.144 71 I CB 2.147 40.129 38.000 -0.030 0.000 1.314 71 I HN 0.707 nan 8.210 nan 0.000 0.445 72 T N 2.261 116.775 114.554 -0.068 0.000 2.775 72 T HA 0.171 4.521 4.350 -0.000 0.000 0.320 72 T C -1.129 173.519 174.700 -0.086 0.000 1.597 72 T CA -0.598 61.456 62.100 -0.078 0.000 1.022 72 T CB 1.400 70.207 68.868 -0.102 0.000 1.485 72 T HN 0.760 nan 8.240 nan 0.000 0.494 73 D N 0.828 121.180 120.400 -0.079 0.000 2.440 73 D HA 0.229 4.869 4.640 -0.000 0.000 0.216 73 D C -0.160 176.080 176.300 -0.100 0.000 1.150 73 D CA -0.156 53.795 54.000 -0.082 0.000 0.832 73 D CB 0.376 41.143 40.800 -0.056 0.000 0.992 73 D HN 0.344 nan 8.370 nan 0.000 0.502 74 D N 0.777 121.103 120.400 -0.123 0.000 2.453 74 D HA 0.237 4.877 4.640 -0.000 0.000 0.238 74 D C -1.731 174.442 176.300 -0.212 0.000 1.088 74 D CA -2.320 51.604 54.000 -0.127 0.000 0.854 74 D CB 2.372 43.118 40.800 -0.090 0.000 1.076 74 D HN -0.251 nan 8.370 nan 0.000 0.533 75 P HA -0.206 nan 4.420 nan 0.000 0.217 75 P C 0.990 178.054 177.300 -0.395 0.000 1.158 75 P CA 1.621 64.471 63.100 -0.417 0.000 0.887 75 P CB 0.342 31.971 31.700 -0.119 0.000 0.792 76 K N -0.988 119.341 120.400 -0.117 0.000 2.211 76 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 76 K C 1.932 178.505 176.600 -0.045 0.000 1.050 76 K CA 0.891 57.173 56.287 -0.009 0.000 0.945 76 K CB -0.493 32.015 32.500 0.013 0.000 0.732 76 K HN 0.045 nan 8.250 nan 0.000 0.451 77 V N 1.011 120.859 119.914 -0.110 0.000 2.302 77 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 77 V C 2.290 178.305 176.094 -0.132 0.000 1.036 77 V CA 1.817 64.061 62.300 -0.094 0.000 1.020 77 V CB -0.479 31.290 31.823 -0.090 0.000 0.657 77 V HN 0.307 nan 8.190 nan 0.000 0.453 78 A N 0.033 122.694 122.820 -0.266 0.000 1.903 78 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 78 A C 1.895 179.363 177.584 -0.192 0.000 1.191 78 A CA 2.296 54.132 52.037 -0.335 0.000 0.638 78 A CB -0.724 17.893 19.000 -0.638 0.000 0.823 78 A HN 0.517 nan 8.150 nan 0.000 0.451 79 F N -0.304 119.634 119.950 -0.021 0.000 2.789 79 F HA 0.217 4.744 4.527 -0.000 0.000 0.300 79 F C 1.080 176.867 175.800 -0.021 0.000 1.132 79 F CA -0.307 57.681 58.000 -0.021 0.000 1.404 79 F CB -0.255 38.739 39.000 -0.011 0.000 1.114 79 F HN 0.032 nan 8.300 nan 0.000 0.584 80 K N 2.239 122.714 120.400 0.125 0.000 2.405 80 K HA -0.144 4.176 4.320 -0.000 0.000 0.273 80 K C 0.039 176.670 176.600 0.051 0.000 1.116 80 K CA 0.728 57.058 56.287 0.072 0.000 1.155 80 K CB -0.167 32.349 32.500 0.028 0.000 0.858 80 K HN 0.305 nan 8.250 nan 0.000 0.477 81 D N 0.591 121.016 120.400 0.042 0.000 3.077 81 D HA -0.216 4.424 4.640 -0.000 0.000 0.217 81 D C -0.145 176.162 176.300 0.012 0.000 1.162 81 D CA 1.283 55.293 54.000 0.017 0.000 0.943 81 D CB -1.420 39.383 40.800 0.005 0.000 1.122 81 D HN 0.703 nan 8.370 nan 0.000 0.413 82 A N 0.715 123.559 122.820 0.039 0.000 2.567 82 A HA 0.033 4.353 4.320 -0.000 0.000 0.240 82 A C 1.248 178.812 177.584 -0.033 0.000 1.053 82 A CA 0.753 52.805 52.037 0.025 0.000 0.755 82 A CB 0.367 19.420 19.000 0.088 0.000 0.978 82 A HN 0.100 nan 8.150 nan 0.000 0.507 83 D N 0.992 121.360 120.400 -0.054 0.000 2.301 83 D HA 0.116 4.756 4.640 -0.000 0.000 0.206 83 D C -0.049 176.172 176.300 -0.132 0.000 0.979 83 D CA 1.067 55.010 54.000 -0.094 0.000 0.874 83 D CB 0.435 41.180 40.800 -0.091 0.000 0.968 83 D HN 0.283 nan 8.370 nan 0.000 0.510 84 V N 0.679 120.531 119.914 -0.103 0.000 2.709 84 V HA 0.627 4.747 4.120 -0.000 0.000 0.308 84 V C -0.830 175.222 176.094 -0.070 0.000 1.062 84 V CA -0.965 61.264 62.300 -0.118 0.000 0.901 84 V CB 2.058 33.819 31.823 -0.104 0.000 1.003 84 V HN 0.073 nan 8.190 nan 0.000 0.425 85 A N 5.095 127.861 122.820 -0.090 0.000 2.335 85 A HA 0.858 5.178 4.320 -0.000 0.000 0.304 85 A C -1.441 176.138 177.584 -0.009 0.000 1.118 85 A CA -0.435 51.576 52.037 -0.044 0.000 0.757 85 A CB 0.976 19.877 19.000 -0.164 0.000 1.188 85 A HN 0.597 nan 8.150 nan 0.000 0.460 86 L N 3.555 124.805 121.223 0.044 0.000 2.283 86 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 86 L C -0.256 176.673 176.870 0.097 0.000 1.033 86 L CA -0.018 54.851 54.840 0.048 0.000 0.848 86 L CB 0.709 42.788 42.059 0.033 0.000 1.226 86 L HN 0.635 nan 8.230 nan 0.000 0.429 87 L N 4.259 125.557 121.223 0.126 0.000 2.356 87 L HA 0.220 4.560 4.340 -0.000 0.000 0.282 87 L C 1.141 178.139 176.870 0.213 0.000 1.132 87 L CA -0.276 54.690 54.840 0.209 0.000 0.923 87 L CB 0.543 42.804 42.059 0.336 0.000 1.278 87 L HN 0.382 nan 8.230 nan 0.000 0.436 88 V N 1.589 121.596 119.914 0.154 0.000 2.599 88 V HA 0.070 4.190 4.120 -0.000 0.000 0.245 88 V C 1.481 177.666 176.094 0.151 0.000 1.046 88 V CA 0.870 63.249 62.300 0.133 0.000 1.065 88 V CB 0.061 31.939 31.823 0.092 0.000 0.703 88 V HN 0.785 nan 8.190 nan 0.000 0.464 89 G N -0.518 108.359 108.800 0.129 0.000 2.395 89 G HA2 0.635 4.595 3.960 -0.000 0.000 0.283 89 G HA3 0.635 4.595 3.960 -0.000 0.000 0.283 89 G C -0.494 174.494 174.900 0.145 0.000 1.178 89 G CA 0.704 45.865 45.100 0.102 0.000 0.837 89 G HN 0.604 nan 8.290 nan 0.000 0.518 90 A N 2.062 124.974 122.820 0.154 0.000 2.534 90 A HA 0.860 5.180 4.320 -0.000 0.000 0.300 90 A C -0.565 177.096 177.584 0.129 0.000 1.223 90 A CA -0.845 51.325 52.037 0.222 0.000 0.666 90 A CB 1.158 20.361 19.000 0.337 0.000 1.316 90 A HN 0.749 nan 8.150 nan 0.000 0.468 91 R N 0.677 121.257 120.500 0.133 0.000 2.295 91 R HA 0.578 4.918 4.340 -0.000 0.000 0.324 91 R C -2.587 173.757 176.300 0.073 0.000 0.968 91 R CA -1.658 54.492 56.100 0.083 0.000 0.837 91 R CB 1.344 31.689 30.300 0.075 0.000 1.133 91 R HN 0.641 nan 8.270 nan 0.000 0.450 92 P HA 0.313 nan 4.420 nan 0.000 0.279 92 P C -0.813 176.506 177.300 0.032 0.000 1.276 92 P CA -0.459 62.665 63.100 0.041 0.000 0.801 92 P CB 0.689 32.410 31.700 0.035 0.000 1.127 93 R N -0.001 120.512 120.500 0.022 0.000 2.543 93 R HA 0.709 5.049 4.340 -0.000 0.000 0.268 93 R C 0.646 176.955 176.300 0.015 0.000 1.067 93 R CA -0.032 56.078 56.100 0.017 0.000 1.142 93 R CB -0.742 29.564 30.300 0.010 0.000 1.110 93 R HN 0.839 nan 8.270 nan 0.000 0.549 98 E N 1.947 122.154 120.200 0.013 0.000 2.313 98 E HA 0.671 5.021 4.350 -0.000 0.000 0.272 98 E C 0.788 177.396 176.600 0.013 0.000 1.038 98 E CA 0.255 56.661 56.400 0.011 0.000 0.863 98 E CB 0.861 30.567 29.700 0.010 0.000 1.060 98 E HN 1.018 nan 8.360 nan 0.000 0.402 99 R N 0.708 121.213 120.500 0.008 0.000 2.153 99 R HA -0.201 4.139 4.340 -0.000 0.000 0.252 99 R C 2.708 179.019 176.300 0.017 0.000 1.158 99 R CA 3.521 59.625 56.100 0.008 0.000 0.975 99 R CB -2.033 28.267 30.300 0.001 0.000 0.871 99 R HN 1.156 nan 8.270 nan 0.000 0.450 100 K N 0.983 121.395 120.400 0.021 0.000 2.015 100 K HA -0.253 4.067 4.320 -0.000 0.000 0.216 100 K C 2.136 178.762 176.600 0.043 0.000 1.052 100 K CA 2.115 58.422 56.287 0.034 0.000 0.937 100 K CB -1.110 31.408 32.500 0.030 0.000 0.719 100 K HN 0.671 nan 8.250 nan 0.000 0.446 101 D N -0.166 120.255 120.400 0.036 0.000 2.084 101 D HA -0.080 4.560 4.640 -0.000 0.000 0.194 101 D C 1.944 178.271 176.300 0.045 0.000 0.990 101 D CA 1.308 55.333 54.000 0.041 0.000 0.826 101 D CB -0.240 40.579 40.800 0.031 0.000 0.971 101 D HN 0.322 nan 8.370 nan 0.000 0.453 102 L N 0.192 121.437 121.223 0.036 0.000 1.997 102 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 102 L C 1.944 178.842 176.870 0.048 0.000 1.074 102 L CA 1.476 56.339 54.840 0.039 0.000 0.763 102 L CB -0.503 41.572 42.059 0.027 0.000 0.890 102 L HN 0.046 nan 8.230 nan 0.000 0.434 103 L N -0.040 121.206 121.223 0.038 0.000 1.978 103 L HA -0.277 4.063 4.340 -0.000 0.000 0.218 103 L C 2.963 179.866 176.870 0.055 0.000 1.075 103 L CA 2.448 57.309 54.840 0.036 0.000 0.767 103 L CB -1.672 40.403 42.059 0.028 0.000 0.890 103 L HN 0.742 nan 8.230 nan 0.000 0.434 104 S N -1.302 114.438 115.700 0.068 0.000 2.436 104 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 104 S C 2.105 176.756 174.600 0.085 0.000 1.014 104 S CA 0.685 58.932 58.200 0.080 0.000 0.950 104 S CB -0.427 62.849 63.200 0.126 0.000 0.784 104 S HN 0.352 nan 8.310 nan 0.000 0.504 105 A N 2.964 125.832 122.820 0.080 0.000 1.940 105 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 105 A C 2.207 179.859 177.584 0.114 0.000 1.176 105 A CA 1.719 53.805 52.037 0.082 0.000 0.631 105 A CB -0.849 18.192 19.000 0.068 0.000 0.814 105 A HN 0.645 nan 8.150 nan 0.000 0.446 106 N N 0.066 118.852 118.700 0.143 0.000 2.216 106 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 106 N C 2.003 177.697 175.510 0.307 0.000 1.017 106 N CA 1.187 54.391 53.050 0.256 0.000 0.861 106 N CB -0.397 38.226 38.487 0.228 0.000 0.986 106 N HN 0.469 nan 8.380 nan 0.000 0.428 107 A N 1.924 124.848 122.820 0.172 0.000 1.892 107 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 107 A C 2.070 179.735 177.584 0.135 0.000 1.188 107 A CA 1.711 53.830 52.037 0.137 0.000 0.631 107 A CB -0.699 18.325 19.000 0.040 0.000 0.822 107 A HN 0.368 nan 8.150 nan 0.000 0.447 108 E N -0.402 119.858 120.200 0.100 0.000 2.097 108 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 108 E C 1.881 178.512 176.600 0.052 0.000 1.000 108 E CA 1.472 57.913 56.400 0.068 0.000 0.804 108 E CB -0.390 29.342 29.700 0.053 0.000 0.740 108 E HN 0.731 nan 8.360 nan 0.000 0.454 109 I N -0.091 120.506 120.570 0.046 0.000 2.179 109 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 109 I C 1.858 177.875 176.117 -0.166 0.000 1.088 109 I CA 1.267 62.501 61.300 -0.110 0.000 1.357 109 I CB -0.132 37.728 38.000 -0.234 0.000 1.051 109 I HN 0.045 nan 8.210 nan 0.000 0.409 110 F N 0.314 120.297 119.950 0.056 0.000 2.569 110 F HA -0.095 4.432 4.527 -0.000 0.000 0.295 110 F C 2.716 178.538 175.800 0.038 0.000 1.115 110 F CA 1.246 59.282 58.000 0.060 0.000 1.450 110 F CB -0.692 38.342 39.000 0.056 0.000 1.107 110 F HN 0.120 nan 8.300 nan 0.000 0.563 111 T N -2.572 112.076 114.554 0.157 0.000 2.701 111 T HA -0.137 4.213 4.350 -0.000 0.000 0.263 111 T C 2.069 176.806 174.700 0.062 0.000 1.040 111 T CA 1.408 63.554 62.100 0.077 0.000 1.147 111 T CB -1.097 67.801 68.868 0.049 0.000 0.865 111 T HN 0.053 nan 8.240 nan 0.000 0.426 112 V N 2.270 122.213 119.914 0.049 0.000 2.287 112 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 112 V C 2.995 179.139 176.094 0.084 0.000 1.053 112 V CA 2.134 64.461 62.300 0.045 0.000 1.027 112 V CB -0.887 30.948 31.823 0.019 0.000 0.646 112 V HN 0.554 nan 8.190 nan 0.000 0.447 113 Q N -0.279 119.573 119.800 0.086 0.000 2.079 113 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 113 Q C 2.416 178.493 176.000 0.128 0.000 0.974 113 Q CA 1.548 57.467 55.803 0.192 0.000 0.840 113 Q CB -0.533 28.267 28.738 0.104 0.000 0.898 113 Q HN 0.722 nan 8.270 nan 0.000 0.430 114 G N 0.879 109.747 108.800 0.113 0.000 2.418 114 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 114 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 114 G C 1.509 176.455 174.900 0.076 0.000 1.158 114 G CA 0.907 46.071 45.100 0.108 0.000 0.771 114 G HN 0.413 nan 8.290 nan 0.000 0.545 115 A N 1.232 124.093 122.820 0.067 0.000 1.902 115 A HA 0.247 4.567 4.320 -0.000 0.000 0.217 115 A C 2.840 180.477 177.584 0.089 0.000 1.181 115 A CA 2.307 54.380 52.037 0.060 0.000 0.623 115 A CB -0.864 18.164 19.000 0.048 0.000 0.818 115 A HN 0.810 nan 8.150 nan 0.000 0.443 116 A N -0.315 122.589 122.820 0.141 0.000 1.883 116 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 116 A C 2.200 179.909 177.584 0.208 0.000 1.186 116 A CA 1.665 53.837 52.037 0.225 0.000 0.624 116 A CB -0.673 18.576 19.000 0.416 0.000 0.822 116 A HN 0.471 nan 8.150 nan 0.000 0.444 117 L N -0.528 120.738 121.223 0.071 0.000 2.046 117 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 117 L C 2.497 179.381 176.870 0.024 0.000 1.077 117 L CA 1.581 56.373 54.840 -0.078 0.000 0.747 117 L CB -0.509 41.398 42.059 -0.254 0.000 0.896 117 L HN 0.542 nan 8.230 nan 0.000 0.432 118 N N -0.101 118.636 118.700 0.062 0.000 2.205 118 N HA -0.256 4.484 4.740 -0.000 0.000 0.186 118 N C 1.797 177.338 175.510 0.051 0.000 1.015 118 N CA 1.465 54.554 53.050 0.065 0.000 0.862 118 N CB 0.069 38.590 38.487 0.056 0.000 0.986 118 N HN 0.323 nan 8.380 nan 0.000 0.429 119 E N -0.841 119.394 120.200 0.059 0.000 2.086 119 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 119 E C 1.466 178.097 176.600 0.051 0.000 0.975 119 E CA 1.317 57.748 56.400 0.051 0.000 0.813 119 E CB 0.265 29.996 29.700 0.053 0.000 0.768 119 E HN 0.366 nan 8.360 nan 0.000 0.457 120 V N -2.641 117.316 119.914 0.070 0.000 3.612 120 V HA 0.477 4.597 4.120 -0.000 0.000 0.268 120 V C 0.878 177.007 176.094 0.059 0.000 1.365 120 V CA 0.139 62.479 62.300 0.066 0.000 1.044 120 V CB 0.222 32.097 31.823 0.088 0.000 0.820 120 V HN 0.153 nan 8.190 nan 0.000 0.444 121 A N 1.284 124.135 122.820 0.053 0.000 2.327 121 A HA 0.591 4.911 4.320 -0.000 0.000 0.255 121 A C 0.746 178.328 177.584 -0.003 0.000 1.099 121 A CA 0.758 52.808 52.037 0.022 0.000 0.801 121 A CB 0.303 19.280 19.000 -0.038 0.000 1.062 121 A HN 0.744 nan 8.150 nan 0.000 0.496 122 S N -1.185 114.501 115.700 -0.022 0.000 2.589 122 S HA 0.163 4.633 4.470 -0.000 0.000 0.265 122 S C 1.184 175.761 174.600 -0.039 0.000 1.342 122 S CA -0.189 57.992 58.200 -0.031 0.000 1.005 122 S CB 0.386 63.559 63.200 -0.046 0.000 0.909 122 S HN 0.587 nan 8.310 nan 0.000 0.555 123 R N 1.055 121.536 120.500 -0.032 0.000 2.153 123 R HA 0.144 4.484 4.340 -0.000 0.000 0.218 123 R C 0.608 176.886 176.300 -0.036 0.000 1.072 123 R CA 1.397 57.483 56.100 -0.024 0.000 0.990 123 R CB -0.344 29.948 30.300 -0.013 0.000 0.889 123 R HN 0.797 nan 8.270 nan 0.000 0.452 124 D N -0.135 120.228 120.400 -0.061 0.000 2.643 124 D HA 0.036 4.676 4.640 -0.000 0.000 0.244 124 D C -0.232 175.985 176.300 -0.139 0.000 1.257 124 D CA -0.280 53.670 54.000 -0.084 0.000 0.831 124 D CB 0.228 40.978 40.800 -0.083 0.000 1.043 124 D HN -0.164 nan 8.370 nan 0.000 0.488 125 V N 1.167 120.997 119.914 -0.140 0.000 2.617 125 V HA -0.077 4.043 4.120 -0.000 0.000 0.304 125 V C 0.074 176.010 176.094 -0.264 0.000 1.040 125 V CA 0.269 62.456 62.300 -0.188 0.000 1.149 125 V CB 0.260 31.980 31.823 -0.171 0.000 0.914 125 V HN 0.076 nan 8.190 nan 0.000 0.487 126 K N 5.729 125.929 120.400 -0.334 0.000 2.234 126 K HA 0.528 4.848 4.320 -0.000 0.000 0.277 126 K C -0.867 175.583 176.600 -0.251 0.000 1.038 126 K CA -0.523 55.502 56.287 -0.437 0.000 0.888 126 K CB 1.729 33.649 32.500 -0.967 0.000 1.091 126 K HN 0.571 nan 8.250 nan 0.000 0.467 127 V N 4.660 124.479 119.914 -0.158 0.000 2.427 127 V HA 0.336 4.456 4.120 -0.000 0.000 0.286 127 V C -0.637 175.521 176.094 0.106 0.000 1.034 127 V CA -0.933 61.284 62.300 -0.138 0.000 0.893 127 V CB 1.204 32.763 31.823 -0.440 0.000 0.982 127 V HN 0.529 nan 8.190 nan 0.000 0.452 128 L N 6.417 127.677 121.223 0.061 0.000 2.376 128 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 128 L C -0.578 176.295 176.870 0.004 0.000 0.987 128 L CA -0.081 54.761 54.840 0.003 0.000 0.828 128 L CB 1.911 43.883 42.059 -0.145 0.000 1.249 128 L HN 0.401 nan 8.230 nan 0.000 0.409 129 V N 6.317 126.243 119.914 0.019 0.000 2.465 129 V HA 0.307 4.427 4.120 -0.000 0.000 0.279 129 V C 0.740 176.843 176.094 0.014 0.000 1.045 129 V CA -0.164 62.174 62.300 0.064 0.000 0.938 129 V CB 1.316 33.163 31.823 0.039 0.000 0.986 129 V HN 0.776 nan 8.190 nan 0.000 0.467 130 V N 3.461 123.413 119.914 0.063 0.000 3.151 130 V HA 0.276 4.396 4.120 -0.000 0.000 0.241 130 V C 1.462 177.622 176.094 0.110 0.000 1.173 130 V CA 0.851 63.185 62.300 0.056 0.000 1.154 130 V CB 0.018 31.869 31.823 0.045 0.000 0.898 130 V HN 0.913 nan 8.190 nan 0.000 0.473 131 G N 1.234 110.123 108.800 0.148 0.000 2.614 131 G HA2 0.136 4.096 3.960 -0.000 0.000 0.239 131 G HA3 0.136 4.096 3.960 -0.000 0.000 0.239 131 G C -0.295 174.659 174.900 0.091 0.000 1.240 131 G CA -0.113 45.082 45.100 0.157 0.000 0.842 131 G HN 0.301 nan 8.290 nan 0.000 0.584 132 N N 0.692 119.431 118.700 0.065 0.000 2.509 132 N HA 0.357 5.097 4.740 -0.000 0.000 0.287 132 N C -2.547 172.955 175.510 -0.013 0.000 1.121 132 N CA -1.406 51.643 53.050 -0.002 0.000 0.977 132 N CB 1.591 40.060 38.487 -0.030 0.000 1.167 132 N HN 0.170 nan 8.380 nan 0.000 0.476 133 P HA 0.144 nan 4.420 nan 0.000 0.275 133 P C 0.079 177.319 177.300 -0.100 0.000 1.276 133 P CA -0.196 62.855 63.100 -0.081 0.000 0.782 133 P CB 0.421 32.077 31.700 -0.074 0.000 0.851 134 A N 4.674 127.469 122.820 -0.041 0.000 1.883 134 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 134 A C 1.936 179.481 177.584 -0.065 0.000 1.186 134 A CA 2.113 54.133 52.037 -0.029 0.000 0.624 134 A CB -1.399 17.669 19.000 0.114 0.000 0.822 134 A HN 0.419 nan 8.150 nan 0.000 0.444 135 N N -0.553 118.131 118.700 -0.026 0.000 2.043 135 N HA -0.100 4.639 4.740 -0.000 0.000 0.193 135 N C 1.703 177.206 175.510 -0.011 0.000 1.037 135 N CA 2.155 55.198 53.050 -0.012 0.000 0.851 135 N CB -0.588 37.890 38.487 -0.014 0.000 1.027 135 N HN 0.479 nan 8.380 nan 0.000 0.422 136 T N 0.781 115.305 114.554 -0.050 0.000 2.904 136 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 136 T C 1.382 176.048 174.700 -0.057 0.000 1.059 136 T CA 0.691 62.773 62.100 -0.030 0.000 1.137 136 T CB -0.214 68.619 68.868 -0.058 0.000 0.879 136 T HN 0.241 nan 8.240 nan 0.000 0.467 137 N N 1.877 120.425 118.700 -0.253 0.000 2.084 137 N HA -0.031 4.709 4.740 -0.000 0.000 0.190 137 N C 2.197 177.512 175.510 -0.326 0.000 1.030 137 N CA 1.377 54.064 53.050 -0.604 0.000 0.849 137 N CB -0.673 36.950 38.487 -1.440 0.000 1.012 137 N HN 0.418 nan 8.380 nan 0.000 0.423 138 A N 0.616 123.347 122.820 -0.148 0.000 1.883 138 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 138 A C 2.191 179.814 177.584 0.065 0.000 1.186 138 A CA 1.391 53.454 52.037 0.044 0.000 0.624 138 A CB -1.153 17.902 19.000 0.093 0.000 0.822 138 A HN 0.424 nan 8.150 nan 0.000 0.444 139 Y N 0.789 121.049 120.300 -0.066 0.000 2.128 139 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 139 Y C 2.086 177.923 175.900 -0.105 0.000 1.154 139 Y CA 1.909 59.963 58.100 -0.076 0.000 1.149 139 Y CB -0.141 38.286 38.460 -0.056 0.000 0.976 139 Y HN 0.262 nan 8.280 nan 0.000 0.505 140 I N 0.404 120.954 120.570 -0.034 0.000 2.208 140 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 140 I C 2.646 178.687 176.117 -0.127 0.000 1.097 140 I CA 1.533 62.784 61.300 -0.083 0.000 1.363 140 I CB -2.070 35.964 38.000 0.058 0.000 1.051 140 I HN 0.399 nan 8.210 nan 0.000 0.413 141 A N 0.870 123.665 122.820 -0.043 0.000 1.841 141 A HA -0.247 4.073 4.320 -0.000 0.000 0.214 141 A C 2.483 179.815 177.584 -0.420 0.000 1.195 141 A CA 1.778 53.816 52.037 0.001 0.000 0.611 141 A CB -0.783 18.389 19.000 0.287 0.000 0.835 141 A HN 0.418 nan 8.150 nan 0.000 0.443 142 M N -0.704 118.356 119.600 -0.899 0.000 2.103 142 M HA -0.259 4.221 4.480 -0.000 0.000 0.255 142 M C 1.549 177.387 176.300 -0.771 0.000 1.074 142 M CA 2.197 56.617 55.300 -1.467 0.000 1.090 142 M CB -0.193 31.869 32.600 -0.896 0.000 1.325 142 M HN 0.193 nan 8.290 nan 0.000 0.403 143 K N -0.413 119.636 120.400 -0.585 0.000 2.432 143 K HA 0.064 4.384 4.320 -0.000 0.000 0.196 143 K C 1.426 177.857 176.600 -0.282 0.000 1.038 143 K CA 0.791 56.811 56.287 -0.446 0.000 0.986 143 K CB 0.129 32.319 32.500 -0.518 0.000 0.782 143 K HN 0.362 nan 8.250 nan 0.000 0.485 144 S N 0.197 115.744 115.700 -0.253 0.000 2.557 144 S HA 0.184 4.654 4.470 -0.000 0.000 0.223 144 S C 0.483 175.025 174.600 -0.096 0.000 0.969 144 S CA -0.211 57.912 58.200 -0.129 0.000 0.927 144 S CB 0.663 63.823 63.200 -0.067 0.000 0.806 144 S HN 0.229 nan 8.310 nan 0.000 0.489 145 A N 2.499 125.226 122.820 -0.155 0.000 3.258 145 A HA 0.501 4.821 4.320 -0.000 0.000 0.318 145 A C -2.068 175.486 177.584 -0.050 0.000 0.990 145 A CA -1.106 50.901 52.037 -0.050 0.000 0.885 145 A CB 0.474 19.524 19.000 0.084 0.000 1.090 145 A HN 0.087 nan 8.150 nan 0.000 0.479 146 P HA -0.054 nan 4.420 nan 0.000 0.237 146 P C 0.195 177.494 177.300 -0.002 0.000 1.178 146 P CA 0.931 64.006 63.100 -0.040 0.000 0.766 146 P CB 0.331 32.007 31.700 -0.040 0.000 0.876 147 D N -0.671 119.741 120.400 0.020 0.000 2.360 147 D HA 0.128 4.768 4.640 -0.000 0.000 0.210 147 D C 0.717 177.050 176.300 0.055 0.000 1.047 147 D CA 0.232 54.250 54.000 0.031 0.000 0.854 147 D CB 0.720 41.535 40.800 0.026 0.000 0.936 147 D HN 0.256 nan 8.370 nan 0.000 0.514 148 L N 2.004 123.285 121.223 0.097 0.000 2.322 148 L HA 0.329 4.669 4.340 -0.000 0.000 0.279 148 L C -2.244 174.736 176.870 0.182 0.000 1.036 148 L CA -1.977 52.954 54.840 0.152 0.000 0.807 148 L CB 1.143 43.345 42.059 0.238 0.000 1.226 148 L HN -0.311 nan 8.230 nan 0.000 0.433 149 P HA 0.058 nan 4.420 nan 0.000 0.265 149 P C -0.011 177.443 177.300 0.257 0.000 1.193 149 P CA -0.156 63.032 63.100 0.147 0.000 0.765 149 P CB 0.529 32.288 31.700 0.099 0.000 0.823 150 K N 3.232 123.745 120.400 0.187 0.000 2.074 150 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 150 K C 1.819 178.611 176.600 0.319 0.000 1.048 150 K CA 1.855 58.267 56.287 0.208 0.000 0.926 150 K CB -0.227 32.332 32.500 0.097 0.000 0.713 150 K HN 0.573 nan 8.250 nan 0.000 0.444 151 K N 1.051 121.600 120.400 0.249 0.000 2.160 151 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 151 K C 0.969 177.824 176.600 0.426 0.000 1.047 151 K CA 2.051 58.512 56.287 0.290 0.000 0.930 151 K CB -0.360 32.206 32.500 0.109 0.000 0.720 151 K HN 0.215 nan 8.250 nan 0.000 0.450 152 N N -0.347 118.584 118.700 0.386 0.000 2.461 152 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 152 N C -0.825 174.824 175.510 0.232 0.000 1.134 152 N CA -0.154 53.133 53.050 0.395 0.000 0.878 152 N CB 0.064 38.614 38.487 0.105 0.000 0.972 152 N HN 0.037 nan 8.380 nan 0.000 0.456 153 F N 0.911 121.019 119.950 0.263 0.000 2.404 153 F HA 0.302 4.829 4.527 -0.000 0.000 0.354 153 F C 0.884 176.765 175.800 0.136 0.000 1.122 153 F CA -0.798 57.310 58.000 0.180 0.000 1.080 153 F CB 1.201 40.258 39.000 0.096 0.000 1.131 153 F HN -0.162 nan 8.300 nan 0.000 0.471 154 T N 0.361 115.051 114.554 0.226 0.000 2.887 154 T HA 0.944 5.294 4.350 -0.000 0.000 0.292 154 T C -0.824 173.908 174.700 0.055 0.000 1.087 154 T CA -0.927 61.222 62.100 0.082 0.000 1.009 154 T CB 1.951 70.802 68.868 -0.029 0.000 1.203 154 T HN 0.730 nan 8.240 nan 0.000 0.518 155 A N 1.481 124.305 122.820 0.007 0.000 2.423 155 A HA 0.788 5.108 4.320 -0.000 0.000 0.304 155 A C -0.435 177.103 177.584 -0.076 0.000 1.104 155 A CA -1.114 50.906 52.037 -0.028 0.000 0.757 155 A CB 1.678 20.676 19.000 -0.003 0.000 1.313 155 A HN 1.072 nan 8.150 nan 0.000 0.423 156 M N 2.666 122.194 119.600 -0.120 0.000 2.151 156 M HA 0.284 4.764 4.480 -0.000 0.000 0.349 156 M C -0.907 175.254 176.300 -0.232 0.000 1.284 156 M CA -0.399 54.795 55.300 -0.176 0.000 1.173 156 M CB -0.018 32.455 32.600 -0.213 0.000 1.469 156 M HN 0.544 nan 8.290 nan 0.000 0.439 157 L N 3.656 124.793 121.223 -0.144 0.000 2.640 157 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 157 L C 1.756 178.553 176.870 -0.122 0.000 1.123 157 L CA 0.352 55.085 54.840 -0.178 0.000 0.900 157 L CB -1.023 40.965 42.059 -0.117 0.000 1.146 157 L HN 0.716 nan 8.230 nan 0.000 0.484 158 R N 1.065 121.516 120.500 -0.082 0.000 2.148 158 R HA -0.119 4.221 4.340 -0.000 0.000 0.223 158 R C 1.986 178.285 176.300 -0.001 0.000 1.088 158 R CA 1.055 57.133 56.100 -0.036 0.000 0.985 158 R CB -0.480 29.820 30.300 0.000 0.000 0.880 158 R HN 0.233 nan 8.270 nan 0.000 0.451 159 L N 0.344 121.523 121.223 -0.074 0.000 2.141 159 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 159 L C 1.146 178.003 176.870 -0.022 0.000 1.094 159 L CA 1.897 56.708 54.840 -0.048 0.000 0.763 159 L CB -0.372 41.635 42.059 -0.087 0.000 0.908 159 L HN 0.184 nan 8.230 nan 0.000 0.437 160 D N -1.547 118.823 120.400 -0.049 0.000 2.097 160 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 160 D C 1.807 178.121 176.300 0.023 0.000 0.984 160 D CA 1.547 55.543 54.000 -0.006 0.000 0.826 160 D CB -0.138 40.661 40.800 -0.002 0.000 0.973 160 D HN 0.543 nan 8.370 nan 0.000 0.460 161 H N 1.809 120.845 119.070 -0.056 0.000 2.257 161 H HA -0.167 4.389 4.556 -0.000 0.000 0.292 161 H C 1.855 177.181 175.328 -0.002 0.000 1.075 161 H CA 2.384 58.414 56.048 -0.031 0.000 1.212 161 H CB -0.021 29.714 29.762 -0.045 0.000 1.354 161 H HN -0.044 nan 8.280 nan 0.000 0.497 162 N N 0.362 119.168 118.700 0.176 0.000 2.091 162 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 162 N C 1.996 177.526 175.510 0.033 0.000 1.021 162 N CA 1.672 54.779 53.050 0.095 0.000 0.862 162 N CB -0.362 38.179 38.487 0.090 0.000 1.018 162 N HN 0.450 nan 8.380 nan 0.000 0.429 163 R N 0.205 120.716 120.500 0.019 0.000 2.148 163 R HA 0.088 4.428 4.340 -0.000 0.000 0.227 163 R C 2.075 178.372 176.300 -0.005 0.000 1.103 163 R CA 1.044 57.146 56.100 0.003 0.000 0.983 163 R CB -0.160 30.134 30.300 -0.011 0.000 0.874 163 R HN 0.227 nan 8.270 nan 0.000 0.451 164 A N 0.962 123.769 122.820 -0.020 0.000 1.930 164 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 164 A C 2.089 179.724 177.584 0.085 0.000 1.176 164 A CA 0.750 52.809 52.037 0.037 0.000 0.632 164 A CB -0.321 18.692 19.000 0.022 0.000 0.819 164 A HN 0.148 nan 8.150 nan 0.000 0.445 165 L N 0.521 121.732 121.223 -0.021 0.000 2.042 165 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 165 L C 3.023 179.906 176.870 0.023 0.000 1.076 165 L CA 1.792 56.619 54.840 -0.022 0.000 0.749 165 L CB -0.387 41.651 42.059 -0.035 0.000 0.893 165 L HN 0.619 nan 8.230 nan 0.000 0.432 166 S N -1.802 113.921 115.700 0.039 0.000 2.414 166 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 166 S C 1.939 176.584 174.600 0.075 0.000 1.022 166 S CA 0.223 58.449 58.200 0.043 0.000 0.958 166 S CB -0.159 63.063 63.200 0.037 0.000 0.797 166 S HN 0.317 nan 8.310 nan 0.000 0.493 167 Q N 1.558 121.437 119.800 0.131 0.000 2.061 167 Q HA 0.063 4.403 4.340 -0.000 0.000 0.204 167 Q C 2.288 178.430 176.000 0.236 0.000 0.984 167 Q CA 1.425 57.373 55.803 0.242 0.000 0.846 167 Q CB -0.837 28.124 28.738 0.372 0.000 0.902 167 Q HN 0.581 nan 8.270 nan 0.000 0.421 168 L N -0.071 121.244 121.223 0.154 0.000 2.046 168 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 168 L C 2.403 179.219 176.870 -0.091 0.000 1.077 168 L CA 1.111 55.916 54.840 -0.057 0.000 0.747 168 L CB -0.588 41.379 42.059 -0.153 0.000 0.896 168 L HN 0.134 nan 8.230 nan 0.000 0.432 169 A N -0.091 122.707 122.820 -0.037 0.000 1.877 169 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 169 A C 2.500 180.053 177.584 -0.052 0.000 1.186 169 A CA 1.885 53.894 52.037 -0.045 0.000 0.620 169 A CB -0.795 18.194 19.000 -0.018 0.000 0.822 169 A HN 0.407 nan 8.150 nan 0.000 0.443 170 A N -0.146 122.661 122.820 -0.023 0.000 1.855 170 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 170 A C 2.078 179.613 177.584 -0.080 0.000 1.191 170 A CA 2.376 54.397 52.037 -0.027 0.000 0.613 170 A CB -0.483 18.527 19.000 0.017 0.000 0.829 170 A HN 0.445 nan 8.150 nan 0.000 0.442 171 K N 1.112 121.444 120.400 -0.113 0.000 2.103 171 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 171 K C 2.022 178.434 176.600 -0.314 0.000 1.048 171 K CA 2.330 58.437 56.287 -0.300 0.000 0.930 171 K CB -0.495 31.656 32.500 -0.581 0.000 0.716 171 K HN 0.556 nan 8.250 nan 0.000 0.444 172 S N -1.552 114.001 115.700 -0.245 0.000 2.528 172 S HA 0.140 4.610 4.470 -0.000 0.000 0.219 172 S C 1.551 176.066 174.600 -0.142 0.000 0.985 172 S CA 0.458 58.533 58.200 -0.207 0.000 0.914 172 S CB -0.330 62.762 63.200 -0.179 0.000 0.776 172 S HN 0.556 nan 8.310 nan 0.000 0.526 173 G N 1.551 110.279 108.800 -0.119 0.000 2.186 173 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.266 173 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.266 173 G C 0.166 175.026 174.900 -0.065 0.000 0.982 173 G CA 0.750 45.801 45.100 -0.082 0.000 0.670 173 G HN 0.530 nan 8.290 nan 0.000 0.533 174 K N 0.577 120.935 120.400 -0.071 0.000 2.102 174 K HA 0.427 4.747 4.320 -0.000 0.000 0.244 174 K C -2.230 174.345 176.600 -0.042 0.000 1.021 174 K CA -1.670 54.585 56.287 -0.054 0.000 0.913 174 K CB 0.696 33.161 32.500 -0.059 0.000 1.062 174 K HN 0.122 nan 8.250 nan 0.000 0.485 175 P HA 0.039 nan 4.420 nan 0.000 0.280 175 P C 0.998 178.286 177.300 -0.019 0.000 1.244 175 P CA -0.194 62.893 63.100 -0.022 0.000 0.784 175 P CB 1.005 32.696 31.700 -0.016 0.000 0.913 176 V N 3.575 123.482 119.914 -0.012 0.000 2.380 176 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 176 V C 2.231 178.324 176.094 -0.002 0.000 1.063 176 V CA 2.847 65.143 62.300 -0.007 0.000 1.055 176 V CB -1.199 30.627 31.823 0.005 0.000 0.657 176 V HN 0.696 nan 8.190 nan 0.000 0.455 177 A N -0.481 122.340 122.820 0.001 0.000 2.209 177 A HA -0.064 4.256 4.320 -0.000 0.000 0.212 177 A C 2.340 179.923 177.584 -0.001 0.000 1.158 177 A CA 1.527 53.568 52.037 0.006 0.000 0.742 177 A CB -0.514 18.491 19.000 0.008 0.000 0.790 177 A HN 0.828 nan 8.150 nan 0.000 0.472 178 S N -0.791 114.902 115.700 -0.011 0.000 2.524 178 S HA 0.238 4.708 4.470 -0.000 0.000 0.216 178 S C 0.653 175.236 174.600 -0.028 0.000 0.987 178 S CA -0.321 57.867 58.200 -0.019 0.000 0.909 178 S CB -0.473 62.714 63.200 -0.023 0.000 0.781 178 S HN 0.384 nan 8.310 nan 0.000 0.521 179 I N 1.707 122.260 120.570 -0.028 0.000 2.882 179 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 179 I C 0.462 176.551 176.117 -0.047 0.000 1.139 179 I CA 0.035 61.310 61.300 -0.041 0.000 1.379 179 I CB 0.699 38.672 38.000 -0.045 0.000 1.410 179 I HN 0.306 nan 8.210 nan 0.000 0.594 180 E N 2.441 122.594 120.200 -0.079 0.000 2.407 180 E HA 0.284 4.634 4.350 -0.000 0.000 0.279 180 E C -1.316 175.141 176.600 -0.238 0.000 1.012 180 E CA -1.014 55.306 56.400 -0.135 0.000 0.800 180 E CB 1.778 31.384 29.700 -0.157 0.000 1.276 180 E HN 0.346 nan 8.360 nan 0.000 0.452 181 K N 0.801 120.940 120.400 -0.435 0.000 3.393 181 K HA -0.228 4.092 4.320 -0.000 0.000 0.272 181 K C -0.790 175.680 176.600 -0.217 0.000 1.004 181 K CA 0.141 55.894 56.287 -0.890 0.000 0.764 181 K CB -1.299 30.344 32.500 -1.428 0.000 1.373 181 K HN 0.274 nan 8.250 nan 0.000 0.458 182 L N 0.387 121.648 121.223 0.063 0.000 2.360 182 L HA 0.715 5.055 4.340 -0.000 0.000 0.271 182 L C -0.359 176.679 176.870 0.280 0.000 1.057 182 L CA 0.008 54.921 54.840 0.123 0.000 0.803 182 L CB 1.722 43.711 42.059 -0.117 0.000 1.207 182 L HN 0.283 nan 8.230 nan 0.000 0.445 183 A N 3.984 126.903 122.820 0.164 0.000 2.449 183 A HA 0.813 5.133 4.320 -0.000 0.000 0.302 183 A C -1.633 175.801 177.584 -0.250 0.000 1.048 183 A CA -0.538 51.451 52.037 -0.081 0.000 0.708 183 A CB 1.707 20.557 19.000 -0.249 0.000 1.274 183 A HN 0.542 nan 8.150 nan 0.000 0.410 184 V N 0.706 120.409 119.914 -0.351 0.000 2.656 184 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 184 V C -1.233 174.632 176.094 -0.382 0.000 1.051 184 V CA -0.434 61.704 62.300 -0.270 0.000 0.893 184 V CB 1.608 33.386 31.823 -0.075 0.000 0.999 184 V HN 0.920 nan 8.190 nan 0.000 0.426 185 W N 2.517 123.796 121.300 -0.036 0.000 2.632 185 W HA 0.754 5.414 4.660 -0.000 0.000 0.328 185 W C 0.766 177.112 176.519 -0.289 0.000 1.044 185 W CA 0.695 58.004 57.345 -0.060 0.000 1.225 185 W CB 1.863 31.421 29.460 0.164 0.000 1.396 185 W HN 1.111 nan 8.180 nan 0.000 0.499 186 G N 1.995 110.455 108.800 -0.567 0.000 2.662 186 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 186 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 186 G C -0.634 173.974 174.900 -0.485 0.000 1.212 186 G CA -0.499 43.973 45.100 -1.047 0.000 0.968 186 G HN 0.532 nan 8.290 nan 0.000 0.576 187 N N 0.643 119.197 118.700 -0.243 0.000 2.498 187 N HA 0.467 5.207 4.740 -0.000 0.000 0.287 187 N C -0.057 175.449 175.510 -0.006 0.000 1.097 187 N CA -0.363 52.626 53.050 -0.102 0.000 0.973 187 N CB 0.960 39.404 38.487 -0.071 0.000 1.153 187 N HN 0.706 nan 8.380 nan 0.000 0.472 188 H N 1.376 120.396 119.070 -0.084 0.000 3.220 188 H HA 0.287 4.843 4.556 -0.000 0.000 0.225 188 H C -0.545 174.755 175.328 -0.047 0.000 1.869 188 H CA -0.016 55.997 56.048 -0.059 0.000 1.428 188 H CB -0.833 28.898 29.762 -0.051 0.000 1.792 188 H HN 0.484 nan 8.280 nan 0.000 0.595 189 S N 1.796 117.466 115.700 -0.049 0.000 2.757 189 S HA 0.356 4.826 4.470 -0.000 0.000 0.285 189 S C -2.514 172.061 174.600 -0.042 0.000 1.196 189 S CA -0.865 57.265 58.200 -0.117 0.000 0.856 189 S CB 1.599 64.735 63.200 -0.106 0.000 1.212 189 S HN 0.146 nan 8.310 nan 0.000 0.516 190 P HA 0.085 nan 4.420 nan 0.000 0.241 190 P C 1.294 178.584 177.300 -0.017 0.000 1.191 190 P CA 1.302 64.384 63.100 -0.030 0.000 0.771 190 P CB -0.706 30.973 31.700 -0.036 0.000 0.929 191 T N -3.129 111.414 114.554 -0.019 0.000 3.163 191 T HA 0.059 4.409 4.350 -0.000 0.000 0.260 191 T C 0.894 175.606 174.700 0.019 0.000 1.156 191 T CA -0.180 61.914 62.100 -0.009 0.000 1.072 191 T CB -1.192 67.664 68.868 -0.020 0.000 0.937 191 T HN 0.004 nan 8.240 nan 0.000 0.528 192 M N 0.491 120.108 119.600 0.028 0.000 2.232 192 M HA 0.442 4.922 4.480 -0.000 0.000 0.321 192 M C -0.510 175.892 176.300 0.170 0.000 1.101 192 M CA -1.030 54.311 55.300 0.068 0.000 1.181 192 M CB -0.325 32.299 32.600 0.041 0.000 1.432 192 M HN 0.098 nan 8.290 nan 0.000 0.457 193 Y N 2.421 122.768 120.300 0.078 0.000 2.426 193 Y HA 0.628 5.178 4.550 -0.000 0.000 0.325 193 Y C -2.849 173.200 175.900 0.247 0.000 0.989 193 Y CA -3.181 55.012 58.100 0.154 0.000 1.284 193 Y CB 1.307 39.869 38.460 0.171 0.000 1.104 193 Y HN 0.603 nan 8.280 nan 0.000 0.481 194 P HA 0.158 nan 4.420 nan 0.000 0.291 194 P C -0.939 176.324 177.300 -0.062 0.000 1.340 194 P CA 0.016 63.095 63.100 -0.035 0.000 0.799 194 P CB 1.248 32.968 31.700 0.033 0.000 0.917 195 D N 3.732 124.044 120.400 -0.148 0.000 2.392 195 D HA 0.166 4.806 4.640 -0.000 0.000 0.228 195 D C -0.152 176.254 176.300 0.177 0.000 1.074 195 D CA -0.740 53.180 54.000 -0.133 0.000 0.838 195 D CB 0.351 41.179 40.800 0.046 0.000 1.067 195 D HN 0.274 nan 8.370 nan 0.000 0.511 196 F N 2.347 122.325 119.950 0.046 0.000 2.647 196 F HA 0.419 4.946 4.527 0.000 0.000 0.300 196 F C 1.290 177.072 175.800 -0.030 0.000 1.106 196 F CA -0.674 57.337 58.000 0.018 0.000 1.313 196 F CB 0.169 39.129 39.000 -0.067 0.000 1.007 196 F HN 0.115 nan 8.300 nan 0.000 0.536 197 R N -0.224 120.002 120.500 -0.457 0.000 2.249 197 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 197 R C 0.484 176.457 176.300 -0.546 0.000 1.121 197 R CA 1.728 57.455 56.100 -0.621 0.000 0.997 197 R CB -0.388 29.458 30.300 -0.756 0.000 0.867 197 R HN 0.429 nan 8.270 nan 0.000 0.465 198 F N -0.436 119.533 119.950 0.032 0.000 2.704 198 F HA 0.344 4.871 4.527 -0.000 0.000 0.304 198 F C 0.958 176.708 175.800 -0.083 0.000 1.094 198 F CA -0.661 57.347 58.000 0.013 0.000 1.275 198 F CB 0.299 39.357 39.000 0.096 0.000 1.073 198 F HN -0.126 nan 8.300 nan 0.000 0.586 199 A N 1.137 124.027 122.820 0.117 0.000 2.477 199 A HA 0.484 4.804 4.320 -0.000 0.000 0.246 199 A C 0.453 178.043 177.584 0.010 0.000 1.078 199 A CA 0.238 52.303 52.037 0.047 0.000 0.770 199 A CB -0.233 18.855 19.000 0.147 0.000 1.011 199 A HN 0.247 nan 8.150 nan 0.000 0.494 200 T N -0.715 113.806 114.554 -0.055 0.000 2.861 200 T HA 0.739 5.089 4.350 -0.000 0.000 0.287 200 T C -0.511 174.159 174.700 -0.051 0.000 1.003 200 T CA -0.031 62.042 62.100 -0.044 0.000 0.977 200 T CB 1.671 70.506 68.868 -0.056 0.000 0.996 200 T HN 1.585 nan 8.240 nan 0.000 0.448 201 A N 1.932 124.728 122.820 -0.041 0.000 2.330 201 A HA 0.732 5.052 4.320 -0.000 0.000 0.327 201 A C 0.501 178.063 177.584 -0.037 0.000 1.155 201 A CA -0.711 51.300 52.037 -0.044 0.000 0.803 201 A CB 0.223 19.192 19.000 -0.051 0.000 1.208 201 A HN 1.112 nan 8.150 nan 0.000 0.477 202 E N 0.712 120.892 120.200 -0.033 0.000 2.805 202 E HA -0.283 4.067 4.350 -0.000 0.000 0.266 202 E C 1.012 177.597 176.600 -0.025 0.000 1.092 202 E CA 1.426 57.810 56.400 -0.027 0.000 0.781 202 E CB -1.323 28.361 29.700 -0.026 0.000 1.379 202 E HN 2.272 nan 8.360 nan 0.000 0.433 203 G N 0.065 108.848 108.800 -0.029 0.000 2.143 203 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.248 203 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.248 203 G C -0.085 174.803 174.900 -0.020 0.000 0.991 203 G CA 0.774 45.859 45.100 -0.025 0.000 0.689 203 G HN 0.557 nan 8.290 nan 0.000 0.522 204 E N -0.658 119.528 120.200 -0.023 0.000 2.299 204 E HA 0.671 5.021 4.350 -0.000 0.000 0.265 204 E C -0.261 176.330 176.600 -0.015 0.000 0.911 204 E CA -0.436 55.953 56.400 -0.018 0.000 0.789 204 E CB 1.631 31.319 29.700 -0.019 0.000 1.246 204 E HN 0.402 nan 8.360 nan 0.000 0.427 205 S N 1.960 117.657 115.700 -0.006 0.000 2.505 205 S HA 0.113 4.583 4.470 -0.000 0.000 0.276 205 S C 0.975 175.589 174.600 0.023 0.000 1.274 205 S CA -0.563 57.641 58.200 0.007 0.000 1.053 205 S CB 0.075 63.277 63.200 0.003 0.000 0.919 205 S HN 0.611 nan 8.310 nan 0.000 0.490 206 L N 4.572 125.831 121.223 0.060 0.000 2.156 206 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 206 L C 2.241 179.245 176.870 0.224 0.000 1.095 206 L CA 0.500 55.400 54.840 0.099 0.000 0.770 206 L CB -0.429 41.701 42.059 0.118 0.000 0.914 206 L HN 0.631 nan 8.230 nan 0.000 0.439 207 L N 0.213 121.549 121.223 0.189 0.000 2.013 207 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 207 L C 2.451 179.357 176.870 0.061 0.000 1.073 207 L CA 1.944 56.834 54.840 0.083 0.000 0.753 207 L CB -0.404 41.593 42.059 -0.104 0.000 0.890 207 L HN 0.061 nan 8.230 nan 0.000 0.432 208 K N -1.294 119.121 120.400 0.025 0.000 1.984 208 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 208 K C 1.906 178.506 176.600 0.001 0.000 1.046 208 K CA 1.065 57.355 56.287 0.005 0.000 0.934 208 K CB -0.648 31.848 32.500 -0.006 0.000 0.717 208 K HN 0.061 nan 8.250 nan 0.000 0.438 209 L N 1.081 122.300 121.223 -0.007 0.000 2.034 209 L HA -0.234 4.106 4.340 -0.000 0.000 0.217 209 L C 2.124 178.956 176.870 -0.065 0.000 1.077 209 L CA 1.846 56.662 54.840 -0.041 0.000 0.769 209 L CB -0.846 41.178 42.059 -0.058 0.000 0.890 209 L HN 0.268 nan 8.230 nan 0.000 0.435 210 I N -1.906 118.636 120.570 -0.047 0.000 2.235 210 I HA -0.204 3.966 4.170 -0.000 0.000 0.241 210 I C 1.424 177.514 176.117 -0.045 0.000 1.085 210 I CA 0.585 61.820 61.300 -0.108 0.000 1.378 210 I CB -0.105 37.809 38.000 -0.143 0.000 1.076 210 I HN 0.367 nan 8.210 nan 0.000 0.415 211 N N 0.003 118.728 118.700 0.043 0.000 1.347 211 N HA -0.332 4.408 4.740 -0.000 0.000 0.148 211 N C 0.085 175.658 175.510 0.104 0.000 0.780 211 N CA 1.545 54.625 53.050 0.049 0.000 1.015 211 N CB -0.932 37.559 38.487 0.006 0.000 1.262 211 N HN 0.338 nan 8.380 nan 0.000 0.496 212 D N 0.712 121.156 120.400 0.074 0.000 3.060 212 D HA -0.174 4.466 4.640 -0.000 0.000 0.209 212 D C -0.200 176.233 176.300 0.222 0.000 1.232 212 D CA 0.871 54.952 54.000 0.135 0.000 0.841 212 D CB -0.675 40.205 40.800 0.134 0.000 0.863 212 D HN 0.387 nan 8.370 nan 0.000 0.389 213 D N 0.692 121.159 120.400 0.112 0.000 2.312 213 D HA -0.103 4.537 4.640 -0.000 0.000 0.211 213 D C 2.001 178.328 176.300 0.045 0.000 0.964 213 D CA 0.922 54.952 54.000 0.051 0.000 0.877 213 D CB 0.442 41.204 40.800 -0.063 0.000 0.924 213 D HN 0.438 nan 8.370 nan 0.000 0.515 214 V N -0.976 118.992 119.914 0.090 0.000 2.649 214 V HA -0.076 4.044 4.120 -0.000 0.000 0.248 214 V C 1.984 178.163 176.094 0.143 0.000 1.054 214 V CA 0.701 63.047 62.300 0.076 0.000 1.073 214 V CB -0.482 31.382 31.823 0.067 0.000 0.699 214 V HN 0.230 nan 8.190 nan 0.000 0.463 215 W N 2.137 123.462 121.300 0.042 0.000 2.355 215 W HA -0.180 4.480 4.660 -0.000 0.000 0.309 215 W C 2.229 178.834 176.519 0.144 0.000 1.206 215 W CA 2.283 59.670 57.345 0.071 0.000 1.284 215 W CB -0.647 28.839 29.460 0.042 0.000 1.145 215 W HN 0.467 nan 8.180 nan 0.000 0.502 216 N N 0.431 119.192 118.700 0.103 0.000 2.021 216 N HA -0.299 4.441 4.740 -0.000 0.000 0.198 216 N C 1.992 177.529 175.510 0.045 0.000 1.041 216 N CA 2.703 55.779 53.050 0.043 0.000 0.862 216 N CB -0.588 38.039 38.487 0.234 0.000 1.048 216 N HN 0.225 nan 8.380 nan 0.000 0.427 217 R N -0.717 119.794 120.500 0.019 0.000 2.073 217 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 217 R C 0.982 177.292 176.300 0.016 0.000 1.120 217 R CA 1.661 57.784 56.100 0.038 0.000 0.967 217 R CB -0.016 30.265 30.300 -0.032 0.000 0.862 217 R HN 0.287 nan 8.270 nan 0.000 0.436 218 D N -1.781 118.602 120.400 -0.028 0.000 2.259 218 D HA -0.031 4.609 4.640 -0.000 0.000 0.216 218 D C 1.687 177.942 176.300 -0.075 0.000 0.961 218 D CA 1.738 55.723 54.000 -0.025 0.000 0.878 218 D CB 0.299 41.107 40.800 0.013 0.000 1.009 218 D HN 0.340 nan 8.370 nan 0.000 0.490 219 T N -1.777 112.662 114.554 -0.191 0.000 3.087 219 T HA 0.014 4.364 4.350 -0.000 0.000 0.237 219 T C 1.909 176.411 174.700 -0.329 0.000 0.990 219 T CA -0.107 61.863 62.100 -0.217 0.000 1.160 219 T CB -0.837 67.960 68.868 -0.119 0.000 0.923 219 T HN 0.003 nan 8.240 nan 0.000 0.442 220 F N 2.457 121.871 119.950 -0.894 0.000 2.043 220 F HA -0.002 4.525 4.527 -0.000 0.000 0.297 220 F C 1.976 177.581 175.800 -0.325 0.000 1.121 220 F CA 1.228 58.742 58.000 -0.809 0.000 1.199 220 F CB -0.645 37.537 39.000 -1.364 0.000 0.968 220 F HN 0.098 nan 8.300 nan 0.000 0.478 221 I N 0.619 120.965 120.570 -0.374 0.000 2.252 221 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 221 I C -0.702 175.276 176.117 -0.232 0.000 1.102 221 I CA 1.037 62.148 61.300 -0.316 0.000 1.385 221 I CB -1.524 36.505 38.000 0.049 0.000 1.064 221 I HN 0.140 nan 8.210 nan 0.000 0.414 222 P HA -0.053 nan 4.420 nan 0.000 0.225 222 P C 1.474 178.699 177.300 -0.126 0.000 1.156 222 P CA 1.293 64.328 63.100 -0.107 0.000 0.787 222 P CB -0.151 31.512 31.700 -0.063 0.000 0.802 223 T N -0.282 114.168 114.554 -0.175 0.000 2.812 223 T HA -0.044 4.306 4.350 -0.000 0.000 0.264 223 T C 1.960 176.568 174.700 -0.153 0.000 1.042 223 T CA 1.006 63.028 62.100 -0.131 0.000 1.140 223 T CB -0.787 68.027 68.868 -0.090 0.000 0.870 223 T HN -0.125 nan 8.240 nan 0.000 0.445 224 V N 1.532 121.279 119.914 -0.277 0.000 2.261 224 V HA -0.090 4.030 4.120 -0.000 0.000 0.246 224 V C 2.912 178.921 176.094 -0.142 0.000 1.047 224 V CA 2.091 64.244 62.300 -0.246 0.000 1.015 224 V CB -1.354 30.220 31.823 -0.414 0.000 0.642 224 V HN 0.587 nan 8.190 nan 0.000 0.446 225 G N -0.400 108.314 108.800 -0.143 0.000 2.450 225 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 225 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 225 G C 1.462 176.331 174.900 -0.052 0.000 1.130 225 G CA 1.318 46.373 45.100 -0.075 0.000 0.760 225 G HN 0.618 nan 8.290 nan 0.000 0.557 226 K N 0.164 120.530 120.400 -0.057 0.000 2.399 226 K HA 0.461 4.781 4.320 -0.000 0.000 0.204 226 K C 1.888 178.473 176.600 -0.025 0.000 1.023 226 K CA 0.558 56.823 56.287 -0.037 0.000 1.127 226 K CB -0.154 32.326 32.500 -0.034 0.000 0.856 226 K HN 0.254 nan 8.250 nan 0.000 0.514 227 R N 0.675 121.159 120.500 -0.026 0.000 2.083 227 R HA -0.065 4.275 4.340 -0.000 0.000 0.237 227 R C 2.432 178.735 176.300 0.004 0.000 1.137 227 R CA 2.474 58.567 56.100 -0.011 0.000 0.951 227 R CB -1.172 29.121 30.300 -0.012 0.000 0.851 227 R HN 0.421 nan 8.270 nan 0.000 0.434 228 G N -0.661 108.146 108.800 0.012 0.000 2.475 228 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 228 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 228 G C 1.469 176.375 174.900 0.010 0.000 1.125 228 G CA 0.955 46.066 45.100 0.019 0.000 0.755 228 G HN 0.521 nan 8.290 nan 0.000 0.565 229 A N 0.589 123.410 122.820 0.001 0.000 2.021 229 A HA 0.537 4.857 4.320 -0.000 0.000 0.216 229 A C 2.721 180.307 177.584 0.004 0.000 1.163 229 A CA 1.601 53.639 52.037 0.001 0.000 0.676 229 A CB -0.434 18.562 19.000 -0.006 0.000 0.818 229 A HN 0.651 nan 8.150 nan 0.000 0.453 230 A N 0.556 123.378 122.820 0.004 0.000 1.877 230 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 230 A C 1.920 179.511 177.584 0.011 0.000 1.186 230 A CA 1.611 53.652 52.037 0.007 0.000 0.620 230 A CB -0.505 18.499 19.000 0.007 0.000 0.822 230 A HN 0.367 nan 8.150 nan 0.000 0.443 231 I N 0.393 120.972 120.570 0.014 0.000 2.151 231 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 231 I C 2.441 178.568 176.117 0.017 0.000 1.080 231 I CA 1.258 62.569 61.300 0.018 0.000 1.339 231 I CB -1.420 36.594 38.000 0.023 0.000 1.039 231 I HN 0.328 nan 8.210 nan 0.000 0.409 232 I N 0.531 121.110 120.570 0.015 0.000 2.142 232 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 232 I C 2.469 178.593 176.117 0.011 0.000 1.078 232 I CA 1.320 62.628 61.300 0.013 0.000 1.343 232 I CB -0.571 37.436 38.000 0.011 0.000 1.046 232 I HN 0.255 nan 8.210 nan 0.000 0.405 233 E N 0.855 121.060 120.200 0.009 0.000 2.136 233 E HA -0.303 4.047 4.350 -0.000 0.000 0.202 233 E C 2.231 178.837 176.600 0.010 0.000 1.019 233 E CA 1.684 58.089 56.400 0.008 0.000 0.819 233 E CB -0.204 29.501 29.700 0.008 0.000 0.739 233 E HN 0.591 nan 8.360 nan 0.000 0.458 234 A N 0.821 123.648 122.820 0.012 0.000 1.878 234 A HA -0.051 4.269 4.320 -0.000 0.000 0.213 234 A C 1.959 179.550 177.584 0.012 0.000 1.192 234 A CA 0.900 52.945 52.037 0.012 0.000 0.619 234 A CB -0.048 18.961 19.000 0.014 0.000 0.837 234 A HN 0.055 nan 8.150 nan 0.000 0.446 235 R N -1.724 118.784 120.500 0.014 0.000 2.290 235 R HA 0.275 4.615 4.340 -0.000 0.000 0.197 235 R C 1.367 177.674 176.300 0.013 0.000 0.913 235 R CA 0.586 56.695 56.100 0.015 0.000 1.040 235 R CB 0.164 30.475 30.300 0.018 0.000 0.992 235 R HN 0.649 nan 8.270 nan 0.000 0.500 236 G N 1.176 109.983 108.800 0.012 0.000 2.245 236 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.264 236 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.264 236 G C 0.086 174.993 174.900 0.011 0.000 0.985 236 G CA 0.295 45.401 45.100 0.010 0.000 0.625 236 G HN 0.162 nan 8.290 nan 0.000 0.536 237 L N 0.585 121.817 121.223 0.015 0.000 2.309 237 L HA 0.727 5.067 4.340 -0.000 0.000 0.261 237 L C 1.070 177.954 176.870 0.024 0.000 1.021 237 L CA -0.524 54.327 54.840 0.019 0.000 0.823 237 L CB 2.040 44.111 42.059 0.020 0.000 1.366 237 L HN 0.331 nan 8.230 nan 0.000 0.423 238 S N -0.869 114.847 115.700 0.028 0.000 2.661 238 S HA 0.224 4.694 4.470 -0.000 0.000 0.265 238 S C 0.332 174.957 174.600 0.041 0.000 1.225 238 S CA -0.295 57.924 58.200 0.033 0.000 0.986 238 S CB 1.205 64.426 63.200 0.035 0.000 1.008 238 S HN 0.608 nan 8.310 nan 0.000 0.565 239 S N -0.007 115.720 115.700 0.045 0.000 3.812 239 S HA 0.513 4.983 4.470 -0.000 0.000 0.195 239 S C 1.112 175.747 174.600 0.058 0.000 1.460 239 S CA -0.359 57.870 58.200 0.048 0.000 1.052 239 S CB -0.377 62.850 63.200 0.045 0.000 1.385 239 S HN 0.994 nan 8.310 nan 0.000 0.490 240 A N 2.678 125.536 122.820 0.064 0.000 1.883 240 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 240 A C 2.432 180.062 177.584 0.076 0.000 1.186 240 A CA 1.708 53.792 52.037 0.078 0.000 0.624 240 A CB -1.380 17.678 19.000 0.097 0.000 0.822 240 A HN 1.053 nan 8.150 nan 0.000 0.444 241 A N 0.077 122.938 122.820 0.069 0.000 1.902 241 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 241 A C 2.491 180.106 177.584 0.050 0.000 1.181 241 A CA 2.363 54.436 52.037 0.061 0.000 0.623 241 A CB -0.932 18.099 19.000 0.053 0.000 0.818 241 A HN 0.879 nan 8.150 nan 0.000 0.443 242 S N 0.299 116.026 115.700 0.046 0.000 2.387 242 S HA 0.119 4.589 4.470 -0.000 0.000 0.226 242 S C 2.132 176.756 174.600 0.039 0.000 1.026 242 S CA 1.049 59.274 58.200 0.041 0.000 0.972 242 S CB -0.667 62.556 63.200 0.038 0.000 0.814 242 S HN 0.825 nan 8.310 nan 0.000 0.477 243 A N 2.377 125.225 122.820 0.046 0.000 1.883 243 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 243 A C 2.502 180.109 177.584 0.038 0.000 1.186 243 A CA 1.906 53.969 52.037 0.043 0.000 0.624 243 A CB -1.439 17.597 19.000 0.061 0.000 0.822 243 A HN 0.778 nan 8.150 nan 0.000 0.444 244 A N -0.291 122.558 122.820 0.048 0.000 1.969 244 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 244 A C 1.911 179.517 177.584 0.038 0.000 1.169 244 A CA 1.890 53.954 52.037 0.045 0.000 0.635 244 A CB -0.710 18.325 19.000 0.058 0.000 0.810 244 A HN 0.656 nan 8.150 nan 0.000 0.445 245 N N 0.289 119.012 118.700 0.038 0.000 2.106 245 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 245 N C 1.722 177.256 175.510 0.039 0.000 1.029 245 N CA 1.759 54.831 53.050 0.037 0.000 0.848 245 N CB -0.314 38.196 38.487 0.038 0.000 1.007 245 N HN 0.318 nan 8.380 nan 0.000 0.423 246 A N 0.118 122.959 122.820 0.035 0.000 1.969 246 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 246 A C 2.281 179.893 177.584 0.047 0.000 1.169 246 A CA 1.587 53.645 52.037 0.035 0.000 0.635 246 A CB -1.065 17.943 19.000 0.013 0.000 0.810 246 A HN 0.443 nan 8.150 nan 0.000 0.445 247 A N 0.144 122.978 122.820 0.023 0.000 1.902 247 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 247 A C 2.104 179.726 177.584 0.062 0.000 1.181 247 A CA 1.507 53.552 52.037 0.013 0.000 0.623 247 A CB -0.562 18.435 19.000 -0.005 0.000 0.818 247 A HN 0.496 nan 8.150 nan 0.000 0.443 248 I N -0.112 120.490 120.570 0.053 0.000 2.179 248 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 248 I C 1.825 177.991 176.117 0.081 0.000 1.088 248 I CA 1.611 62.946 61.300 0.057 0.000 1.357 248 I CB -0.542 37.479 38.000 0.034 0.000 1.051 248 I HN 0.255 nan 8.210 nan 0.000 0.409 249 D N -0.306 120.140 120.400 0.076 0.000 2.144 249 D HA -0.226 4.414 4.640 -0.000 0.000 0.199 249 D C 2.013 178.369 176.300 0.094 0.000 0.984 249 D CA 1.119 55.160 54.000 0.068 0.000 0.834 249 D CB -0.488 40.339 40.800 0.045 0.000 0.955 249 D HN 0.372 nan 8.370 nan 0.000 0.465 250 H N 0.963 120.039 119.070 0.010 0.000 2.253 250 H HA -0.086 4.470 4.556 -0.000 0.000 0.296 250 H C 2.078 177.486 175.328 0.133 0.000 1.074 250 H CA 1.448 57.508 56.048 0.021 0.000 1.263 250 H CB -0.409 29.352 29.762 -0.002 0.000 1.363 250 H HN -0.031 nan 8.280 nan 0.000 0.489 251 V N 1.837 122.011 119.914 0.434 0.000 2.295 251 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 251 V C 2.989 179.210 176.094 0.210 0.000 1.049 251 V CA 2.042 64.568 62.300 0.377 0.000 1.024 251 V CB -0.649 31.297 31.823 0.206 0.000 0.648 251 V HN 0.387 nan 8.190 nan 0.000 0.447 252 R N -0.023 120.556 120.500 0.131 0.000 2.081 252 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 252 R C 1.984 178.334 176.300 0.084 0.000 1.131 252 R CA 2.096 58.242 56.100 0.076 0.000 0.960 252 R CB -0.384 29.946 30.300 0.051 0.000 0.856 252 R HN 0.489 nan 8.270 nan 0.000 0.436 253 D N -0.330 120.124 120.400 0.090 0.000 2.117 253 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 253 D C 1.460 177.854 176.300 0.156 0.000 0.982 253 D CA 0.847 54.891 54.000 0.074 0.000 0.828 253 D CB -0.502 40.302 40.800 0.007 0.000 0.967 253 D HN 0.325 nan 8.370 nan 0.000 0.464 254 W N 1.562 122.827 121.300 -0.059 0.000 2.338 254 W HA -0.160 4.500 4.660 -0.000 0.000 0.304 254 W C 1.928 178.447 176.519 -0.001 0.000 1.212 254 W CA 0.936 58.263 57.345 -0.029 0.000 1.264 254 W CB -0.621 28.824 29.460 -0.026 0.000 1.142 254 W HN -0.183 nan 8.180 nan 0.000 0.512 255 V N 0.265 120.243 119.914 0.107 0.000 2.599 255 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 255 V C 2.156 178.251 176.094 0.001 0.000 1.046 255 V CA 1.470 63.738 62.300 -0.053 0.000 1.065 255 V CB -0.472 31.291 31.823 -0.099 0.000 0.703 255 V HN 0.068 nan 8.190 nan 0.000 0.464 256 L N -0.544 120.700 121.223 0.035 0.000 2.556 256 L HA 0.496 4.836 4.340 -0.000 0.000 0.226 256 L C 1.005 177.900 176.870 0.041 0.000 1.089 256 L CA 0.761 55.617 54.840 0.027 0.000 0.864 256 L CB 0.192 42.264 42.059 0.021 0.000 1.067 256 L HN 0.555 nan 8.230 nan 0.000 0.477 257 G N 0.255 109.094 108.800 0.065 0.000 2.612 257 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 257 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 257 G C 0.213 175.144 174.900 0.052 0.000 1.274 257 G CA -0.135 45.002 45.100 0.062 0.000 0.849 257 G HN 0.098 nan 8.290 nan 0.000 0.595 258 T N -2.680 111.905 114.554 0.051 0.000 3.041 258 T HA 0.348 4.698 4.350 -0.000 0.000 0.276 258 T C 0.750 175.484 174.700 0.057 0.000 0.948 258 T CA 1.087 63.217 62.100 0.049 0.000 0.885 258 T CB 0.185 69.082 68.868 0.048 0.000 1.175 258 T HN 2.416 nan 8.240 nan 0.000 0.529 259 N N 1.312 120.045 118.700 0.055 0.000 2.671 259 N HA -0.101 4.639 4.740 -0.000 0.000 0.261 259 N C 1.088 176.638 175.510 0.068 0.000 1.053 259 N CA 1.489 54.571 53.050 0.053 0.000 0.732 259 N CB -1.426 37.086 38.487 0.042 0.000 0.887 259 N HN 1.282 nan 8.380 nan 0.000 0.546 260 G N -0.989 107.864 108.800 0.087 0.000 2.225 260 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.254 260 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.254 260 G C 0.223 175.240 174.900 0.196 0.000 0.988 260 G CA 0.696 45.870 45.100 0.123 0.000 0.625 260 G HN 0.634 nan 8.290 nan 0.000 0.527 261 K N 0.058 120.555 120.400 0.162 0.000 2.185 261 K HA 0.510 4.830 4.320 -0.000 0.000 0.271 261 K C -0.135 176.662 176.600 0.328 0.000 1.013 261 K CA -0.477 55.924 56.287 0.190 0.000 0.943 261 K CB 0.308 32.868 32.500 0.100 0.000 0.998 261 K HN 0.221 nan 8.250 nan 0.000 0.468 262 W N 3.149 124.443 121.300 -0.009 0.000 2.315 262 W HA 0.404 5.064 4.660 0.000 0.000 0.316 262 W C -0.321 176.158 176.519 -0.067 0.000 1.211 262 W CA -0.937 56.384 57.345 -0.040 0.000 1.201 262 W CB 0.325 29.773 29.460 -0.020 0.000 1.184 262 W HN 0.232 nan 8.180 nan 0.000 0.544 263 V N -0.407 119.516 119.914 0.016 0.000 3.007 263 V HA 0.711 4.831 4.120 -0.000 0.000 0.311 263 V C -0.222 175.658 176.094 -0.358 0.000 1.120 263 V CA -1.074 61.039 62.300 -0.311 0.000 0.980 263 V CB 1.441 33.059 31.823 -0.343 0.000 1.033 263 V HN 0.369 nan 8.190 nan 0.000 0.429 264 T N 5.332 119.592 114.554 -0.490 0.000 2.856 264 T HA 0.695 5.045 4.350 -0.000 0.000 0.292 264 T C -0.232 174.259 174.700 -0.349 0.000 0.980 264 T CA -0.033 61.870 62.100 -0.329 0.000 1.091 264 T CB 0.645 69.410 68.868 -0.172 0.000 0.936 264 T HN 0.737 nan 8.240 nan 0.000 0.503 265 M N 1.582 120.966 119.600 -0.359 0.000 2.501 265 M HA 0.472 4.952 4.480 -0.000 0.000 0.293 265 M C 0.303 176.438 176.300 -0.274 0.000 1.192 265 M CA -0.946 54.135 55.300 -0.365 0.000 0.886 265 M CB 2.450 34.661 32.600 -0.648 0.000 1.710 265 M HN 0.715 nan 8.290 nan 0.000 0.457 266 G N 3.667 112.365 108.800 -0.170 0.000 2.546 266 G HA2 0.587 4.547 3.960 -0.000 0.000 0.320 266 G HA3 0.587 4.547 3.960 -0.000 0.000 0.320 266 G C -0.510 174.314 174.900 -0.127 0.000 0.984 266 G CA -0.390 44.646 45.100 -0.108 0.000 1.183 266 G HN 0.697 nan 8.290 nan 0.000 0.443 267 I N 0.240 120.723 120.570 -0.146 0.000 2.693 267 I HA 0.665 4.835 4.170 -0.000 0.000 0.303 267 I C -2.456 173.684 176.117 0.038 0.000 1.025 267 I CA -3.488 57.724 61.300 -0.146 0.000 1.086 267 I CB 2.794 40.548 38.000 -0.411 0.000 1.268 267 I HN 0.112 nan 8.210 nan 0.000 0.440 268 P HA -0.032 nan 4.420 nan 0.000 0.264 268 P C -0.117 177.258 177.300 0.125 0.000 1.193 268 P CA 0.245 63.430 63.100 0.141 0.000 0.763 268 P CB 0.822 32.617 31.700 0.158 0.000 0.810 269 S N 2.274 118.042 115.700 0.113 0.000 2.549 269 S HA 0.041 4.511 4.470 -0.000 0.000 0.279 269 S C 1.068 175.708 174.600 0.066 0.000 1.321 269 S CA -0.430 57.819 58.200 0.083 0.000 1.054 269 S CB -0.066 63.155 63.200 0.035 0.000 0.899 269 S HN 0.514 nan 8.310 nan 0.000 0.497 270 D N 2.784 123.220 120.400 0.059 0.000 2.319 270 D HA 0.183 4.823 4.640 -0.000 0.000 0.230 270 D C 1.287 177.589 176.300 0.003 0.000 1.094 270 D CA 0.630 54.652 54.000 0.036 0.000 0.856 270 D CB -0.480 40.343 40.800 0.039 0.000 0.915 270 D HN 0.937 nan 8.370 nan 0.000 0.517 271 G N -0.154 108.640 108.800 -0.009 0.000 2.232 271 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.226 271 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.226 271 G C 0.489 175.350 174.900 -0.065 0.000 0.996 271 G CA 0.133 45.211 45.100 -0.037 0.000 0.626 271 G HN 0.449 nan 8.290 nan 0.000 0.509 272 S N 0.118 115.776 115.700 -0.070 0.000 2.569 272 S HA 0.362 4.832 4.470 -0.000 0.000 0.274 272 S C 0.779 175.334 174.600 -0.076 0.000 1.353 272 S CA 0.795 58.899 58.200 -0.161 0.000 1.023 272 S CB 0.076 63.142 63.200 -0.225 0.000 0.876 272 S HN 1.089 nan 8.310 nan 0.000 0.540 273 Y N -0.467 119.794 120.300 -0.066 0.000 4.538 273 Y HA -0.237 4.313 4.550 0.000 0.000 0.225 273 Y C 1.384 177.181 175.900 -0.172 0.000 1.074 273 Y CA 1.190 59.218 58.100 -0.119 0.000 1.942 273 Y CB -2.140 36.243 38.460 -0.128 0.000 1.618 273 Y HN 1.313 nan 8.280 nan 0.000 0.642 274 G N -0.505 108.262 108.800 -0.054 0.000 2.182 274 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 274 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 274 G C -0.270 174.551 174.900 -0.131 0.000 1.042 274 G CA -0.004 45.046 45.100 -0.084 0.000 0.775 274 G HN 0.359 nan 8.290 nan 0.000 0.501 275 I N 0.729 121.203 120.570 -0.159 0.000 2.362 275 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 275 I C -2.061 173.979 176.117 -0.129 0.000 0.994 275 I CA -3.103 58.057 61.300 -0.234 0.000 1.158 275 I CB 1.246 38.955 38.000 -0.486 0.000 1.315 275 I HN -0.158 nan 8.210 nan 0.000 0.451 276 P HA 0.027 nan 4.420 nan 0.000 0.265 276 P C -0.043 177.243 177.300 -0.023 0.000 1.193 276 P CA -0.120 62.950 63.100 -0.050 0.000 0.765 276 P CB 0.478 32.153 31.700 -0.042 0.000 0.823 277 E N 2.812 123.010 120.200 -0.002 0.000 2.415 277 E HA -0.087 4.263 4.350 -0.000 0.000 0.263 277 E C -0.295 176.342 176.600 0.063 0.000 0.995 277 E CA 0.135 56.550 56.400 0.025 0.000 0.915 277 E CB -0.176 29.536 29.700 0.020 0.000 0.951 277 E HN 0.378 nan 8.360 nan 0.000 0.449 278 D N 1.651 122.106 120.400 0.092 0.000 2.277 278 D HA -0.182 4.458 4.640 -0.000 0.000 0.167 278 D C -0.128 176.306 176.300 0.223 0.000 0.974 278 D CA 0.903 54.997 54.000 0.157 0.000 1.013 278 D CB -1.386 39.522 40.800 0.179 0.000 1.086 278 D HN 0.525 nan 8.370 nan 0.000 0.498 279 I N 2.385 123.026 120.570 0.119 0.000 2.648 279 I HA -0.062 4.108 4.170 -0.000 0.000 0.284 279 I C 0.938 177.143 176.117 0.146 0.000 1.153 279 I CA -0.070 61.265 61.300 0.057 0.000 1.426 279 I CB 0.446 38.451 38.000 0.008 0.000 1.381 279 I HN -0.045 nan 8.210 nan 0.000 0.571 280 I N 7.895 128.556 120.570 0.152 0.000 2.436 280 I HA 0.033 4.203 4.170 -0.000 0.000 0.289 280 I C -0.479 175.745 176.117 0.178 0.000 1.083 280 I CA 0.216 61.610 61.300 0.156 0.000 1.372 280 I CB -0.519 37.559 38.000 0.130 0.000 1.408 280 I HN 0.430 nan 8.210 nan 0.000 0.516 281 Y N 4.242 124.557 120.300 0.025 0.000 2.362 281 Y HA 0.518 5.068 4.550 0.000 0.000 0.326 281 Y C 0.559 176.472 175.900 0.022 0.000 1.083 281 Y CA -0.843 57.283 58.100 0.044 0.000 1.073 281 Y CB 1.814 40.320 38.460 0.076 0.000 1.211 281 Y HN 0.685 nan 8.280 nan 0.000 0.433 282 G N 4.626 113.345 108.800 -0.135 0.000 2.248 282 G HA2 0.438 4.398 3.960 -0.000 0.000 0.260 282 G HA3 0.438 4.398 3.960 -0.000 0.000 0.260 282 G C -0.641 174.229 174.900 -0.048 0.000 1.214 282 G CA 0.447 45.468 45.100 -0.132 0.000 0.979 282 G HN 0.996 nan 8.290 nan 0.000 0.454 283 V N 0.582 120.406 119.914 -0.149 0.000 3.078 283 V HA 0.818 4.938 4.120 -0.000 0.000 0.311 283 V C -2.648 173.142 176.094 -0.506 0.000 1.138 283 V CA -3.042 59.053 62.300 -0.342 0.000 1.007 283 V CB 2.402 34.210 31.823 -0.024 0.000 1.045 283 V HN 0.472 nan 8.190 nan 0.000 0.432 284 P HA 0.352 nan 4.420 nan 0.000 0.271 284 P C -0.398 176.631 177.300 -0.451 0.000 1.220 284 P CA 0.182 62.956 63.100 -0.543 0.000 0.768 284 P CB 1.061 32.344 31.700 -0.695 0.000 0.848 285 V N 1.965 121.659 119.914 -0.366 0.000 3.074 285 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 285 V C -0.534 175.429 176.094 -0.218 0.000 1.117 285 V CA -0.992 61.135 62.300 -0.289 0.000 1.014 285 V CB 2.424 34.093 31.823 -0.257 0.000 1.057 285 V HN 0.203 nan 8.190 nan 0.000 0.438 286 I N 0.849 121.336 120.570 -0.138 0.000 2.603 286 I HA 0.614 4.784 4.170 -0.000 0.000 0.300 286 I C -0.390 175.734 176.117 0.010 0.000 1.017 286 I CA -0.254 61.023 61.300 -0.038 0.000 1.098 286 I CB 1.666 39.657 38.000 -0.016 0.000 1.279 286 I HN 0.768 nan 8.210 nan 0.000 0.437 287 C N 3.626 122.949 119.300 0.038 0.000 2.455 287 C HA 0.712 5.172 4.460 -0.000 0.000 0.320 287 C C 0.004 175.041 174.990 0.077 0.000 1.226 287 C CA -0.417 58.648 59.018 0.078 0.000 1.569 287 C CB 1.670 29.465 27.740 0.091 0.000 2.200 287 C HN 0.849 nan 8.230 nan 0.000 0.491 288 E N 1.855 122.107 120.200 0.086 0.000 2.478 288 E HA 0.204 4.554 4.350 -0.000 0.000 0.293 288 E C -0.996 175.634 176.600 0.051 0.000 1.011 288 E CA -0.360 56.075 56.400 0.060 0.000 0.834 288 E CB 0.751 30.475 29.700 0.040 0.000 1.226 288 E HN 0.768 nan 8.360 nan 0.000 0.419 289 N N 2.116 120.837 118.700 0.035 0.000 2.758 289 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 289 N C 0.436 175.952 175.510 0.010 0.000 1.076 289 N CA 1.428 54.486 53.050 0.013 0.000 0.696 289 N CB -1.426 37.064 38.487 0.005 0.000 0.979 289 N HN 1.022 nan 8.380 nan 0.000 0.550 290 G N -1.119 107.696 108.800 0.024 0.000 2.168 290 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 290 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 290 G C -0.278 174.673 174.900 0.085 0.000 0.997 290 G CA 0.938 46.029 45.100 -0.015 0.000 0.708 290 G HN 0.522 nan 8.290 nan 0.000 0.520 291 E N -1.000 119.299 120.200 0.165 0.000 2.340 291 E HA 0.529 4.879 4.350 -0.000 0.000 0.273 291 E C -0.267 176.424 176.600 0.151 0.000 0.891 291 E CA -0.893 55.590 56.400 0.138 0.000 0.757 291 E CB 1.351 31.034 29.700 -0.027 0.000 1.231 291 E HN 0.446 nan 8.360 nan 0.000 0.439 292 Y N -0.955 119.395 120.300 0.083 0.000 2.352 292 Y HA 0.686 5.236 4.550 -0.000 0.000 0.326 292 Y C -0.081 175.785 175.900 -0.056 0.000 1.166 292 Y CA -0.866 57.190 58.100 -0.073 0.000 1.182 292 Y CB 1.181 39.483 38.460 -0.264 0.000 1.216 292 Y HN 0.087 nan 8.280 nan 0.000 0.474 293 K N 3.110 123.582 120.400 0.119 0.000 2.378 293 K HA 0.437 4.757 4.320 -0.000 0.000 0.252 293 K C -0.872 175.744 176.600 0.026 0.000 0.931 293 K CA -0.995 55.327 56.287 0.058 0.000 0.794 293 K CB 2.229 34.731 32.500 0.004 0.000 1.181 293 K HN 0.699 nan 8.250 nan 0.000 0.425 294 R N 0.882 121.403 120.500 0.035 0.000 2.623 294 R HA 0.071 4.411 4.340 -0.000 0.000 0.271 294 R C -0.190 176.044 176.300 -0.110 0.000 1.043 294 R CA -0.237 55.849 56.100 -0.022 0.000 1.083 294 R CB 0.421 30.749 30.300 0.046 0.000 0.974 294 R HN 0.258 nan 8.270 nan 0.000 0.436 295 V N 4.293 124.068 119.914 -0.232 0.000 2.387 295 V HA 0.026 4.146 4.120 -0.000 0.000 0.260 295 V C 0.341 176.374 176.094 -0.102 0.000 1.054 295 V CA 0.377 62.446 62.300 -0.385 0.000 0.967 295 V CB 0.281 31.537 31.823 -0.945 0.000 1.036 295 V HN 0.707 nan 8.190 nan 0.000 0.481 296 E N 3.025 123.191 120.200 -0.057 0.000 2.222 296 E HA 0.590 4.940 4.350 -0.000 0.000 0.272 296 E C 1.098 177.728 176.600 0.049 0.000 0.982 296 E CA -0.015 56.395 56.400 0.017 0.000 0.842 296 E CB 1.547 31.219 29.700 -0.047 0.000 1.144 296 E HN 0.803 nan 8.360 nan 0.000 0.397 297 G N 1.499 110.308 108.800 0.015 0.000 2.162 297 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 297 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 297 G C 0.214 175.213 174.900 0.164 0.000 0.976 297 G CA -0.037 45.087 45.100 0.040 0.000 0.655 297 G HN 0.347 nan 8.290 nan 0.000 0.533 298 L N 0.420 121.822 121.223 0.298 0.000 2.485 298 L HA 0.247 4.587 4.340 -0.000 0.000 0.275 298 L C 1.079 178.170 176.870 0.367 0.000 1.207 298 L CA 0.026 55.018 54.840 0.253 0.000 0.855 298 L CB 0.352 42.422 42.059 0.020 0.000 1.114 298 L HN 0.229 nan 8.230 nan 0.000 0.485 299 E N 2.733 123.177 120.200 0.406 0.000 2.344 299 E HA 0.177 4.527 4.350 -0.000 0.000 0.270 299 E C -0.703 176.090 176.600 0.323 0.000 1.021 299 E CA -0.339 56.251 56.400 0.317 0.000 0.887 299 E CB 0.877 30.735 29.700 0.264 0.000 0.997 299 E HN 0.245 nan 8.360 nan 0.000 0.429 300 I N 4.818 125.501 120.570 0.188 0.000 2.371 300 I HA 0.081 4.251 4.170 -0.000 0.000 0.282 300 I C 0.187 176.336 176.117 0.053 0.000 1.031 300 I CA -0.890 60.467 61.300 0.096 0.000 1.180 300 I CB 0.280 38.293 38.000 0.022 0.000 1.336 300 I HN 0.524 nan 8.210 nan 0.000 0.467 301 D N 5.211 125.646 120.400 0.059 0.000 2.411 301 D HA 0.283 4.923 4.640 -0.000 0.000 0.251 301 D C 1.017 177.330 176.300 0.022 0.000 1.201 301 D CA -0.383 53.645 54.000 0.046 0.000 0.996 301 D CB 1.309 42.143 40.800 0.057 0.000 1.101 301 D HN 0.382 nan 8.370 nan 0.000 0.504 302 A N 0.562 123.402 122.820 0.034 0.000 1.877 302 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 302 A C 2.103 179.697 177.584 0.017 0.000 1.186 302 A CA 1.442 53.489 52.037 0.016 0.000 0.620 302 A CB -1.217 17.798 19.000 0.026 0.000 0.822 302 A HN 0.638 nan 8.150 nan 0.000 0.443 303 F N 1.348 121.249 119.950 -0.081 0.000 2.126 303 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 303 F C 2.490 178.150 175.800 -0.234 0.000 1.096 303 F CA 1.949 59.879 58.000 -0.117 0.000 1.255 303 F CB -0.115 38.841 39.000 -0.072 0.000 0.997 303 F HN 0.209 nan 8.300 nan 0.000 0.479 304 S N 0.326 115.879 115.700 -0.245 0.000 2.368 304 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 304 S C 1.935 176.210 174.600 -0.541 0.000 1.029 304 S CA 1.169 59.064 58.200 -0.507 0.000 0.988 304 S CB -0.414 62.767 63.200 -0.031 0.000 0.838 304 S HN 0.269 nan 8.310 nan 0.000 0.462 305 R N 2.048 122.361 120.500 -0.311 0.000 2.081 305 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 305 R C 2.040 178.172 176.300 -0.279 0.000 1.131 305 R CA 1.872 57.824 56.100 -0.247 0.000 0.960 305 R CB -0.833 29.382 30.300 -0.142 0.000 0.856 305 R HN 0.617 nan 8.270 nan 0.000 0.436 306 E N -0.043 119.963 120.200 -0.324 0.000 2.106 306 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 306 E C 1.400 177.773 176.600 -0.378 0.000 0.984 306 E CA 0.924 57.145 56.400 -0.297 0.000 0.806 306 E CB 0.107 29.648 29.700 -0.266 0.000 0.750 306 E HN 0.201 nan 8.360 nan 0.000 0.458 307 K N -0.001 120.019 120.400 -0.633 0.000 2.103 307 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 307 K C 2.148 178.535 176.600 -0.354 0.000 1.052 307 K CA 1.116 57.023 56.287 -0.634 0.000 0.945 307 K CB -0.129 31.657 32.500 -1.190 0.000 0.722 307 K HN 0.300 nan 8.250 nan 0.000 0.443 308 M N 0.824 120.223 119.600 -0.335 0.000 2.254 308 M HA -0.133 4.347 4.480 -0.000 0.000 0.265 308 M C 1.228 177.524 176.300 -0.008 0.000 1.066 308 M CA 1.332 56.580 55.300 -0.087 0.000 1.123 308 M CB -0.143 32.347 32.600 -0.182 0.000 1.388 308 M HN -0.031 nan 8.290 nan 0.000 0.425 309 D N 0.224 120.564 120.400 -0.100 0.000 2.149 309 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 309 D C 2.066 178.337 176.300 -0.049 0.000 0.972 309 D CA 1.426 55.387 54.000 -0.065 0.000 0.835 309 D CB -0.650 40.095 40.800 -0.093 0.000 0.966 309 D HN 0.396 nan 8.370 nan 0.000 0.476 310 G N -0.235 108.513 108.800 -0.087 0.000 2.476 310 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 310 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 310 G C 1.719 176.604 174.900 -0.025 0.000 1.164 310 G CA 1.583 46.643 45.100 -0.066 0.000 0.768 310 G HN 0.315 nan 8.290 nan 0.000 0.560 311 T N 0.009 114.564 114.554 0.000 0.000 2.896 311 T HA -0.010 4.340 4.350 -0.000 0.000 0.263 311 T C 2.320 177.070 174.700 0.084 0.000 1.050 311 T CA 1.082 63.196 62.100 0.023 0.000 1.140 311 T CB -0.236 68.637 68.868 0.008 0.000 0.877 311 T HN 0.128 nan 8.240 nan 0.000 0.457 312 L N 1.736 123.070 121.223 0.186 0.000 2.042 312 L HA 0.114 4.454 4.340 -0.000 0.000 0.210 312 L C 2.547 179.455 176.870 0.063 0.000 1.076 312 L CA 2.250 57.209 54.840 0.198 0.000 0.749 312 L CB -1.168 40.968 42.059 0.128 0.000 0.893 312 L HN 0.239 nan 8.230 nan 0.000 0.432 313 A N -0.714 122.120 122.820 0.023 0.000 1.908 313 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 313 A C 2.368 179.947 177.584 -0.009 0.000 1.181 313 A CA 1.901 53.935 52.037 -0.005 0.000 0.627 313 A CB -0.773 18.217 19.000 -0.018 0.000 0.818 313 A HN 0.668 nan 8.150 nan 0.000 0.445 314 E N -0.307 119.890 120.200 -0.006 0.000 2.152 314 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 314 E C 1.871 178.457 176.600 -0.023 0.000 0.983 314 E CA 0.766 57.156 56.400 -0.017 0.000 0.818 314 E CB -0.163 29.524 29.700 -0.022 0.000 0.758 314 E HN 0.641 nan 8.360 nan 0.000 0.467 315 L N 0.584 121.800 121.223 -0.011 0.000 2.141 315 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 315 L C 2.478 179.305 176.870 -0.072 0.000 1.094 315 L CA 0.584 55.403 54.840 -0.034 0.000 0.763 315 L CB -0.254 41.811 42.059 0.009 0.000 0.908 315 L HN 0.223 nan 8.230 nan 0.000 0.437 316 L N 0.018 121.210 121.223 -0.051 0.000 2.083 316 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 316 L C 2.654 179.489 176.870 -0.058 0.000 1.083 316 L CA 1.732 56.532 54.840 -0.066 0.000 0.752 316 L CB -0.517 41.516 42.059 -0.044 0.000 0.899 316 L HN 0.426 nan 8.230 nan 0.000 0.433 317 E N 0.152 120.327 120.200 -0.041 0.000 2.285 317 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 317 E C 1.743 178.324 176.600 -0.031 0.000 0.997 317 E CA 0.709 57.092 56.400 -0.029 0.000 0.845 317 E CB 0.011 29.699 29.700 -0.020 0.000 0.782 317 E HN 0.503 nan 8.360 nan 0.000 0.491 318 E N 0.908 121.080 120.200 -0.047 0.000 2.028 318 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 318 E C 2.209 178.776 176.600 -0.055 0.000 0.984 318 E CA 0.760 57.133 56.400 -0.046 0.000 0.800 318 E CB -0.094 29.572 29.700 -0.057 0.000 0.758 318 E HN 0.162 nan 8.360 nan 0.000 0.448 319 R N 1.062 121.498 120.500 -0.107 0.000 2.139 319 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 319 R C 1.975 178.243 176.300 -0.053 0.000 1.145 319 R CA 1.586 57.603 56.100 -0.138 0.000 0.976 319 R CB -0.118 29.998 30.300 -0.307 0.000 0.866 319 R HN 0.187 nan 8.270 nan 0.000 0.449 320 D N -0.674 119.705 120.400 -0.035 0.000 2.117 320 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 320 D C 1.186 177.516 176.300 0.049 0.000 0.987 320 D CA 1.501 55.505 54.000 0.006 0.000 0.829 320 D CB -0.111 40.689 40.800 0.001 0.000 0.961 320 D HN 0.462 nan 8.370 nan 0.000 0.460 321 G N -0.021 108.807 108.800 0.047 0.000 3.383 321 G HA2 0.154 4.114 3.960 -0.000 0.000 0.251 321 G HA3 0.154 4.114 3.960 -0.000 0.000 0.251 321 G C 1.128 176.088 174.900 0.101 0.000 1.203 321 G CA 0.573 45.737 45.100 0.106 0.000 0.852 321 G HN 0.313 nan 8.290 nan 0.000 0.531 322 V N -4.783 115.113 119.914 -0.029 0.000 3.400 322 V HA 0.529 4.649 4.120 -0.000 0.000 0.281 322 V C 1.985 177.886 176.094 -0.321 0.000 1.617 322 V CA 0.993 63.156 62.300 -0.228 0.000 1.044 322 V CB 0.120 31.897 31.823 -0.078 0.000 0.858 322 V HN 0.133 nan 8.190 nan 0.000 0.425 323 A N 1.559 124.308 122.820 -0.117 0.000 2.125 323 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 323 A C 2.029 179.590 177.584 -0.039 0.000 1.156 323 A CA 1.850 53.873 52.037 -0.023 0.000 0.671 323 A CB -1.038 17.995 19.000 0.055 0.000 0.794 323 A HN 0.971 nan 8.150 nan 0.000 0.459 324 H N -0.381 118.714 119.070 0.042 0.000 2.423 324 H HA 0.094 4.650 4.556 -0.000 0.000 0.297 324 H C 0.873 176.221 175.328 0.033 0.000 1.075 324 H CA 0.706 56.774 56.048 0.032 0.000 1.342 324 H CB -0.844 28.933 29.762 0.026 0.000 1.395 324 H HN 0.425 nan 8.280 nan 0.000 0.530 325 L N 0.000 121.062 121.223 -0.268 0.000 2.949 325 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 325 L CA 0.000 54.774 54.840 -0.109 0.000 0.813 325 L CB 0.000 41.966 42.059 -0.156 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502